/15H2O/15-agua-BF3/water CONF46

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF46_orca
B	-1.698890	-0.456834	-1.540802
F	-2.572261	0.577325	-1.887640
F	-2.489063	-1.584026	-1.191308
F	-0.931763	-0.811917	-2.687298
O	-0.853078	-0.036047	-0.448253
H	0.744026	2.522493	0.332267
H	-1.514729	-0.366144	1.216014
O	1.181454	1.314466	-3.468098
H	0.592743	0.559797	-3.344201
O	-0.343115	-2.721006	2.260235
H	-0.534937	-3.190689	1.377995
H	0.648713	2.084533	-3.158623
H	-0.959815	-1.881044	2.251364
O	-0.202617	2.583523	0.080213
H	-0.469980	1.652862	-0.093525
O	-1.771037	-0.664407	2.114150
H	-1.368670	-0.008579	2.729721
O	2.125106	0.646271	3.125522
H	1.205367	0.864814	3.371223
H	2.290446	1.167330	2.319362
O	1.600250	-1.230716	-0.472197
H	2.162643	-0.557127	-0.918370
H	1.496923	-1.978615	-1.089595
O	-0.998815	-3.805564	0.014242
H	-0.296097	-3.763543	-0.662737
H	-1.641566	-3.152309	-0.299685
O	-1.599124	3.197637	2.337141
H	-1.090033	3.046066	1.507633
H	-2.462112	2.815325	2.147196
O	1.968646	-1.835627	2.100470
H	1.975234	-1.636034	1.133945
H	2.020498	-0.943995	2.532158
O	-0.332605	3.365558	-2.531090
H	-1.218516	3.086036	-2.781426
H	-0.282556	3.157343	-1.571854
O	0.805332	-3.343352	-2.080964
H	1.290074	-3.999156	-2.592231
H	0.250373	-2.876566	-2.716408
O	-0.545818	1.158697	3.698566
H	-0.830176	1.190139	4.618134
H	-0.914749	1.973809	3.269624
O	2.442953	2.172873	0.743022
H	2.986021	2.965695	0.794310
H	2.718545	1.716245	-0.081740
O	2.943859	0.824850	-1.561720
H	2.330507	1.057348	-2.310997
H	0.007761	-0.512526	-0.422129
H	3.813256	0.683363	-1.949999
H	0.651250	-2.356587	2.228855

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.424437
B1	F3	1.420240
B1	O5	1.444342
B1	F2	1.397340
O5	H47	0.984255
H6	O14	0.981524
H7	O16	0.980461
O8	H12	0.986200
O8	H9	0.965120
O10	H13	1.042081
O10	H11	1.017716
O10	H49	1.059503
O14	H15	0.983767
O16	H17	0.985361
O18	H20	0.974030
O18	H19	0.976755
O21	H22	0.984418
O21	H23	0.975300
O24	H26	0.968721
O24	H25	0.976667
O27	H28	0.985003
O27	H29	0.962803
O30	H32	0.991993
O30	H31	0.986940
O33	H35	0.982849
O33	H34	0.962101
O36	H37	0.962522
O36	H38	0.964188
O39	H41	0.992224
O39	H40	0.963044
O42	H44	0.982188
O42	H43	0.962351
O45	H46	0.995827
O45	H48	0.962616

Solvation input


CPCM Dielectric	-0.11519109Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36900765	Eh
Nuclear Repulsion	2132.73627051	Eh
Electronic Energy	-3601.10527816	Eh
One Electron Energy	-6285.19645335	Eh
Two Electron Energy	2684.09117519	Eh
Potential Energy	-2927.45954195	Eh
Kinetic Energy	1459.09053430	Eh
Virial Ratio	2.00635908

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.85066	-17.56356	3.28711
y	5.91204	-6.23220	-0.32016
z	15.68991	-16.09250	-0.40259
μ [Debye]			8.45684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36900765	Eh
Dispersion correction	-0.02428993	Eh
Final Single Point Energy	-1468.21567107	Eh
CPCM Dielectric	-0.11519109	Eh
Nuclear Repulsion	2132.73627051	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF46_orca
B	-1.701977	-0.452385	-1.543546
F	-2.577042	0.582403	-1.883505
F	-2.489172	-1.585494	-1.205417
F	-0.933422	-0.800826	-2.689710
O	-0.859226	-0.039578	-0.447722
H	0.745334	2.515493	0.335363
H	-1.515871	-0.367523	1.214213
O	1.177111	1.311104	-3.464671
H	0.587826	0.557461	-3.341220
O	-0.343948	-2.720791	2.259966
H	-0.535818	-3.190923	1.378176
H	0.644784	2.082046	-3.157754
H	-0.959778	-1.880186	2.251572
O	-0.199786	2.579497	0.078170
H	-0.469574	1.650125	-0.094408
O	-1.769499	-0.663760	2.113919
H	-1.367197	-0.005881	2.727358
O	2.123500	0.644920	3.125229
H	1.204229	0.864313	3.371768
H	2.290279	1.166534	2.319803
O	1.599759	-1.230845	-0.474157
H	2.163912	-0.557813	-0.918664
H	1.500479	-1.980543	-1.089660
O	-0.998174	-3.804399	0.013151
H	-0.293696	-3.762259	-0.662022
H	-1.643496	-3.155799	-0.303251
O	-1.584268	3.198399	2.335546
H	-1.099089	3.038496	1.493683
H	-2.462063	2.837790	2.166654
O	1.968216	-1.836147	2.099213
H	1.974956	-1.635943	1.132945
H	2.019862	-0.944419	2.530951
O	-0.333393	3.363906	-2.531065
H	-1.220876	3.087135	-2.780982
H	-0.281023	3.154175	-1.572273
O	0.813853	-3.349507	-2.078550
H	1.299114	-4.002373	-2.593509
H	0.256430	-2.882843	-2.711379
O	-0.544085	1.159878	3.699340
H	-0.831394	1.190241	4.617800
H	-0.908849	1.976118	3.271360
O	2.442345	2.173614	0.745083
H	2.983328	2.968073	0.795543
H	2.718395	1.717727	-0.079956
O	2.943034	0.825976	-1.559495
H	2.327983	1.057474	-2.307176
H	0.005152	-0.510262	-0.426220
H	3.812206	0.686369	-1.948834
H	0.650508	-2.356612	2.228719

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.423299
B1	F3	1.420543
B1	O5	1.442730
B1	F2	1.397175
O5	H47	0.984457
H6	O14	0.981579
H7	O16	0.980589
O8	H12	0.985861
O8	H9	0.964611
O10	H13	1.042081
O10	H11	1.017542
O10	H49	1.059502
O14	H15	0.983006
O16	H17	0.985373
O18	H20	0.973965
O18	H19	0.976716
O21	H22	0.984290
O21	H23	0.975063
O24	H26	0.968108
O24	H25	0.976690
O27	H28	0.984734
O27	H29	0.963892
O30	H32	0.992091
O30	H31	0.986814
O33	H35	0.982859
O33	H34	0.962646
O36	H37	0.962754
O36	H38	0.963830
O39	H41	0.991195
O39	H40	0.962828
O42	H44	0.982205
O42	H43	0.962483
O45	H46	0.995443
O45	H48	0.962567

Solvation input


CPCM Dielectric	-0.11518713Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36917045	Eh
Nuclear Repulsion	2132.88423326	Eh
Electronic Energy	-3601.25340370	Eh
One Electron Energy	-6285.52982358	Eh
Two Electron Energy	2684.27641987	Eh
Potential Energy	-2927.47066502	Eh
Kinetic Energy	1459.10149457	Eh
Virial Ratio	2.00635163

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.85056	-17.58719	3.26337
y	5.88474	-6.18836	-0.30362
z	15.73041	-16.12048	-0.39007
μ [Debye]			8.38944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36917045	Eh
Dispersion correction	-0.02428927	Eh
Final Single Point Energy	-1468.21583291	Eh
CPCM Dielectric	-0.11518713	Eh
Nuclear Repulsion	2132.88423326	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF46_orca
B	-1.708053	-0.447937	-1.547179
F	-2.582070	0.591424	-1.875601
F	-2.495545	-1.585868	-1.222260
F	-0.940583	-0.788575	-2.694744
O	-0.867513	-0.047486	-0.447587
H	0.745482	2.506603	0.334107
H	-1.515978	-0.369215	1.210828
O	1.170243	1.307109	-3.459401
H	0.580395	0.554447	-3.335278
O	-0.345957	-2.720247	2.257926
H	-0.537963	-3.189805	1.376176
H	0.638831	2.079206	-3.154644
H	-0.960076	-1.878045	2.250573
O	-0.199979	2.572039	0.076568
H	-0.471085	1.644100	-0.096586
O	-1.767355	-0.662271	2.112582
H	-1.364168	-0.002995	2.723859
O	2.120611	0.642276	3.124902
H	1.201808	0.862227	3.373174
H	2.288736	1.165300	2.320787
O	1.598896	-1.230195	-0.477563
H	2.164957	-0.557367	-0.919606
H	1.506272	-1.982652	-1.090437
O	-0.997534	-3.803370	0.010036
H	-0.289956	-3.762763	-0.661861
H	-1.644257	-3.158620	-0.309473
O	-1.565261	3.205803	2.336471
H	-1.090175	3.029867	1.491734
H	-2.456046	2.869812	2.181354
O	1.966964	-1.836948	2.096961
H	1.973567	-1.636145	1.130963
H	2.017735	-0.944996	2.528719
O	-0.336119	3.361961	-2.529676
H	-1.224870	3.089086	-2.780645
H	-0.282290	3.149030	-1.571594
O	0.829263	-3.360347	-2.074326
H	1.317461	-4.009466	-2.591745
H	0.268973	-2.896628	-2.706295
O	-0.541998	1.162735	3.699582
H	-0.833976	1.192615	4.616440
H	-0.899572	1.981234	3.270877
O	2.438422	2.175330	0.748505
H	2.976485	2.971968	0.798714
H	2.717168	1.719808	-0.075935
O	2.941684	0.829407	-1.555664
H	2.324376	1.057582	-2.301921
H	0.000190	-0.511958	-0.432611
H	3.810828	0.692626	-1.945932
H	0.648927	-2.357385	2.226991

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.421953
B1	F3	1.421479
B1	O5	1.440823
B1	F2	1.397154
O5	H47	0.984310
H6	O14	0.982092
H7	O16	0.980934
O8	H12	0.985601
O8	H9	0.964276
O10	H13	1.042353
O10	H11	1.017268
O10	H49	1.059443
O14	H15	0.982116
O16	H17	0.985324
O18	H20	0.973869
O18	H19	0.976840
O21	H22	0.984136
O21	H23	0.974877
O24	H26	0.967491
O24	H25	0.976607
O27	H28	0.985008
O27	H29	0.964598
O30	H32	0.992256
O30	H31	0.986670
O33	H35	0.982934
O33	H34	0.962977
O36	H37	0.963024
O36	H38	0.963507
O39	H41	0.990751
O39	H40	0.962690
O42	H44	0.982294
O42	H43	0.962634
O45	H46	0.995004
O45	H48	0.962512

Solvation input


CPCM Dielectric	-0.11554887Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36926739	Eh
Nuclear Repulsion	2132.87269407	Eh
Electronic Energy	-3601.24196146	Eh
One Electron Energy	-6285.52628802	Eh
Two Electron Energy	2684.28432656	Eh
Potential Energy	-2927.48013542	Eh
Kinetic Energy	1459.11086802	Eh
Virial Ratio	2.00634523

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.90630	-17.63405	3.27225
y	5.84091	-6.13494	-0.29404
z	15.77276	-16.15733	-0.38457
μ [Debye]			8.40793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36926739	Eh
Dispersion correction	-0.02429056	Eh
Final Single Point Energy	-1468.21598639	Eh
CPCM Dielectric	-0.11554887	Eh
Nuclear Repulsion	2132.87269407	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF46_orca
B	-1.721745	-0.440193	-1.553387
F	-2.589393	0.612686	-1.857469
F	-2.514915	-1.582707	-1.249851
F	-0.959885	-0.766346	-2.706545
O	-0.880931	-0.065789	-0.447740
H	0.744442	2.488656	0.333413
H	-1.515796	-0.374314	1.202174
O	1.154974	1.294591	-3.445634
H	0.568321	0.542266	-3.304275
O	-0.350746	-2.719735	2.252886
H	-0.543284	-3.188066	1.371119
H	0.625110	2.070570	-3.148027
H	-0.962692	-1.874697	2.247138
O	-0.201101	2.555161	0.072753
H	-0.474619	1.628616	-0.098451
O	-1.763454	-0.659701	2.108395
H	-1.358648	0.002839	2.714821
O	2.114215	0.635460	3.124301
H	1.196340	0.857005	3.376037
H	2.284536	1.162619	2.323500
O	1.595639	-1.226473	-0.488762
H	2.166513	-0.553965	-0.924490
H	1.518932	-1.985128	-1.096101
O	-0.996563	-3.801229	0.002042
H	-0.282495	-3.765485	-0.662853
H	-1.642864	-3.159832	-0.323101
O	-1.518984	3.226464	2.339660
H	-1.070984	3.022881	1.484414
H	-2.435586	2.944180	2.213285
O	1.963257	-1.838306	2.089326
H	1.968589	-1.634872	1.123991
H	2.013155	-0.946782	2.522949
O	-0.342874	3.357648	-2.526704
H	-1.233745	3.094053	-2.780587
H	-0.289497	3.139011	-1.569764
O	0.862939	-3.384020	-2.066044
H	1.361533	-4.027807	-2.580811
H	0.299306	-2.931891	-2.703078
O	-0.538156	1.167113	3.699610
H	-0.838195	1.195085	4.613849
H	-0.885917	1.989553	3.270062
O	2.428910	2.178168	0.755732
H	2.958192	2.980947	0.805988
H	2.713895	1.725135	-0.068144
O	2.940661	0.838834	-1.547940
H	2.318418	1.061864	-2.290879
H	-0.008785	-0.520824	-0.447124
H	3.809365	0.708135	-1.941077
H	0.644543	-2.358774	2.221411

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.420063
B1	F3	1.423584
B1	O5	1.438611
B1	F2	1.397796
O5	H47	0.983715
H6	O14	0.983066
H7	O16	0.981844
O8	H12	0.985631
O8	H9	0.964436
O10	H13	1.043360
O10	H11	1.016818
O10	H49	1.059190
O14	H15	0.981126
O16	H17	0.985180
O18	H20	0.973750
O18	H19	0.977214
O21	H22	0.983882
O21	H23	0.974834
O24	H26	0.966857
O24	H25	0.976348
O27	H28	0.986710
O27	H29	0.967375
O30	H32	0.992640
O30	H31	0.986552
O33	H35	0.983049
O33	H34	0.963115
O36	H37	0.963350
O36	H38	0.963284
O39	H41	0.990887
O39	H40	0.962621
O42	H44	0.982460
O42	H43	0.962870
O45	H46	0.994428
O45	H48	0.962437

Solvation input


CPCM Dielectric	-0.11637960Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36933801	Eh
Nuclear Repulsion	2132.90804844	Eh
Electronic Energy	-3601.27738644	Eh
One Electron Energy	-6285.65170734	Eh
Two Electron Energy	2684.37432089	Eh
Potential Energy	-2927.47673484	Eh
Kinetic Energy	1459.10739683	Eh
Virial Ratio	2.00634768

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.03853	-17.74767	3.29086
y	5.74995	-6.02590	-0.27595
z	15.85007	-16.21577	-0.36570
μ [Debye]			8.44537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36933801	Eh
Dispersion correction	-0.02429955	Eh
Final Single Point Energy	-1468.21614612	Eh
CPCM Dielectric	-0.1163796	Eh
Nuclear Repulsion	2132.90804844	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF46_orca
B	-1.721877	-0.440911	-1.552240
F	-2.585166	0.615145	-1.858015
F	-2.519431	-1.578784	-1.245141
F	-0.961710	-0.771326	-2.705498
O	-0.878089	-0.067716	-0.447479
H	0.742868	2.488601	0.332471
H	-1.514386	-0.374363	1.201619
O	1.153680	1.294280	-3.443662
H	0.565803	0.542547	-3.303833
O	-0.351678	-2.720459	2.251896
H	-0.544287	-3.188290	1.369845
H	0.623644	2.070435	-3.146559
H	-0.963879	-1.875172	2.246136
O	-0.203363	2.553940	0.074149
H	-0.476528	1.626732	-0.096342
O	-1.763617	-0.660096	2.107336
H	-1.358380	0.001130	2.714704
O	2.113387	0.634171	3.124330
H	1.195401	0.855752	3.375958
H	2.283230	1.161905	2.323778
O	1.595842	-1.227245	-0.489666
H	2.166384	-0.553615	-0.924337
H	1.519808	-1.985061	-1.097979
O	-0.997110	-3.801413	0.000140
H	-0.282277	-3.767185	-0.663849
H	-1.641552	-3.158450	-0.326291
O	-1.516743	3.232528	2.341941
H	-1.063305	3.032830	1.490240
H	-2.426491	2.946344	2.207993
O	1.962329	-1.838704	2.088046
H	1.967926	-1.635316	1.122774
H	2.012222	-0.947304	2.521975
O	-0.345016	3.358075	-2.525841
H	-1.235596	3.094242	-2.779574
H	-0.292027	3.139052	-1.568945
O	0.864920	-3.385329	-2.065813
H	1.367699	-4.030672	-2.574397
H	0.302839	-2.938212	-2.708130
O	-0.539585	1.167530	3.698131
H	-0.838993	1.195993	4.612577
H	-0.884989	1.991904	3.268958
O	2.426573	2.178058	0.755954
H	2.953783	2.982060	0.806733
H	2.712850	1.725850	-0.067935
O	2.940813	0.840248	-1.547491
H	2.318152	1.062569	-2.290554
H	-0.007183	-0.524904	-0.447006
H	3.809520	0.710751	-1.941061
H	0.643514	-2.359542	2.219959

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.420223
B1	F3	1.423080
B1	O5	1.439357
B1	F2	1.397863
O5	H47	0.983615
H6	O14	0.983032
H7	O16	0.981877
O8	H12	0.985710
O8	H9	0.964497
O10	H13	1.043711
O10	H11	1.016847
O10	H49	1.059098
O14	H15	0.981530
O16	H17	0.985055
O18	H20	0.973773
O18	H19	0.977299
O21	H22	0.983989
O21	H23	0.974736
O24	H26	0.967091
O24	H25	0.976237
O27	H28	0.985332
O27	H29	0.963060
O30	H32	0.992662
O30	H31	0.986483
O33	H35	0.983071
O33	H34	0.962871
O36	H37	0.963282
O36	H38	0.963545
O39	H41	0.991507
O39	H40	0.962635
O42	H44	0.982466
O42	H43	0.962781
O45	H46	0.994624
O45	H48	0.962455

Solvation input


CPCM Dielectric	-0.11631470Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36936007	Eh
Nuclear Repulsion	2132.99957465	Eh
Electronic Energy	-3601.36893472	Eh
One Electron Energy	-6285.84246999	Eh
Two Electron Energy	2684.47353527	Eh
Potential Energy	-2927.49079494	Eh
Kinetic Energy	1459.12143487	Eh
Virial Ratio	2.00633801

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.05660	-17.74933	3.30728
y	5.74787	-6.02953	-0.28166
z	15.83051	-16.20587	-0.37536
μ [Debye]			8.49064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36936007	Eh
Dispersion correction	-0.02430182	Eh
Final Single Point Energy	-1468.21620793	Eh
CPCM Dielectric	-0.1163147	Eh
Nuclear Repulsion	2132.99957465	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF46_orca
B	-1.723754	-0.441506	-1.551540
F	-2.576761	0.623747	-1.856296
F	-2.531885	-1.570595	-1.242239
F	-0.967210	-0.776808	-2.705919
O	-0.874574	-0.076609	-0.446349
H	0.738469	2.483428	0.331142
H	-1.511848	-0.377155	1.197677
O	1.145958	1.290716	-3.436015
H	0.556301	0.540229	-3.294852
O	-0.355130	-2.722621	2.247971
H	-0.547913	-3.188705	1.365098
H	0.616116	2.068075	-3.141219
H	-0.967209	-1.875872	2.242673
O	-0.208329	2.546237	0.073638
H	-0.480987	1.617635	-0.093603
O	-1.763414	-0.661370	2.103640
H	-1.358030	-0.000747	2.711234
O	2.109809	0.629334	3.124274
H	1.191759	0.851270	3.376288
H	2.278804	1.159168	2.324897
O	1.596068	-1.228489	-0.494270
H	2.166571	-0.552607	-0.925749
H	1.524853	-1.986282	-1.103151
O	-0.997726	-3.802187	-0.006746
H	-0.279720	-3.771321	-0.667066
H	-1.638161	-3.156457	-0.336691
O	-1.488570	3.253658	2.349372
H	-1.049141	3.045151	1.492294
H	-2.406833	2.996902	2.219609
O	1.959045	-1.840214	2.083333
H	1.964944	-1.636472	1.118277
H	2.008359	-0.949166	2.518352
O	-0.352546	3.358873	-2.523890
H	-1.243196	3.095791	-2.776425
H	-0.298995	3.138215	-1.567370
O	0.879223	-3.395269	-2.062941
H	1.393774	-4.042783	-2.557039
H	0.319987	-2.961931	-2.718071
O	-0.541867	1.167035	3.695082
H	-0.841858	1.196661	4.609366
H	-0.880147	1.995930	3.266470
O	2.418446	2.178885	0.758326
H	2.939013	2.986993	0.810075
H	2.708659	1.728893	-0.065511
O	2.940177	0.846278	-1.544725
H	2.315205	1.065395	-2.287326
H	-0.004528	-0.535425	-0.449258
H	3.808828	0.721265	-1.940006
H	0.639918	-2.362325	2.215008

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.420344
B1	F3	1.422528
B1	O5	1.440730
B1	F2	1.398307
O5	H47	0.983616
H6	O14	0.983199
H7	O16	0.982259
O8	H12	0.985862
O8	H9	0.964807
O10	H13	1.044822
O10	H11	1.016791
O10	H49	1.058782
O14	H15	0.982147
O16	H17	0.984850
O18	H20	0.973800
O18	H19	0.977539
O21	H22	0.984106
O21	H23	0.974709
O24	H26	0.967465
O24	H25	0.975965
O27	H28	0.985472
O27	H29	0.962273
O30	H32	0.992794
O30	H31	0.986346
O33	H35	0.983101
O33	H34	0.962415
O36	H37	0.963416
O36	H38	0.964221
O39	H41	0.992577
O39	H40	0.962698
O42	H44	0.982560
O42	H43	0.962656
O45	H46	0.995017
O45	H48	0.962512

Solvation input


CPCM Dielectric	-0.11639508Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36940626	Eh
Nuclear Repulsion	2133.20264959	Eh
Electronic Energy	-3601.57205585	Eh
One Electron Energy	-6286.30753699	Eh
Two Electron Energy	2684.73548114	Eh
Potential Energy	-2927.48529343	Eh
Kinetic Energy	1459.11588717	Eh
Virial Ratio	2.00634187

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.08302	-17.77004	3.31298
y	5.74104	-6.01606	-0.27502
z	15.81786	-16.20235	-0.38449
μ [Debye]			8.50622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36940626	Eh
Dispersion correction	-0.02430804	Eh
Final Single Point Energy	-1468.21628721	Eh
CPCM Dielectric	-0.11639508	Eh
Nuclear Repulsion	2133.20264959	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF46_orca
B	-1.717869	-0.443826	-1.550076
F	-2.558879	0.627643	-1.866893
F	-2.538220	-1.559416	-1.231108
F	-0.961034	-0.793605	-2.700883
O	-0.865085	-0.079013	-0.445105
H	0.732373	2.482289	0.329263
H	-1.508417	-0.380785	1.194054
O	1.138209	1.289595	-3.429593
H	0.548257	0.538900	-3.288380
O	-0.358627	-2.726907	2.244056
H	-0.551190	-3.191985	1.360656
H	0.607073	2.066609	-3.136158
H	-0.971179	-1.879058	2.238205
O	-0.215338	2.542440	0.075031
H	-0.486556	1.611956	-0.088720
O	-1.764475	-0.665314	2.098979
H	-1.362601	-0.003576	2.707962
O	2.106046	0.624264	3.123716
H	1.187489	0.845814	3.374601
H	2.273750	1.155628	2.325007
O	1.597582	-1.231756	-0.498185
H	2.166665	-0.553896	-0.928111
H	1.525763	-1.987814	-1.109387
O	-0.999995	-3.803907	-0.014031
H	-0.279750	-3.774359	-0.671808
H	-1.634909	-3.152589	-0.344684
O	-1.460924	3.279078	2.361763
H	-1.032464	3.063861	1.500702
H	-2.386808	3.050772	2.229574
O	1.955608	-1.843278	2.078694
H	1.962331	-1.639345	1.113598
H	2.005358	-0.952843	2.514988
O	-0.362953	3.360825	-2.520730
H	-1.253112	3.095402	-2.771938
H	-0.309442	3.139376	-1.564454
O	0.887382	-3.401466	-2.060750
H	1.417340	-4.055456	-2.530395
H	0.336879	-2.986209	-2.735786
O	-0.547788	1.164429	3.689486
H	-0.843613	1.195612	4.605142
H	-0.878229	1.999262	3.264903
O	2.410234	2.179110	0.758738
H	2.924311	2.991061	0.811868
H	2.702943	1.732207	-0.065965
O	2.937935	0.851158	-1.544284
H	2.310164	1.068773	-2.285644
H	0.003643	-0.541881	-0.446341
H	3.806265	0.731670	-1.942211
H	0.635853	-2.366238	2.210248

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.421092
B1	F3	1.421006
B1	O5	1.442668
B1	F2	1.398469
O5	H47	0.984346
H6	O14	0.983061
H7	O16	0.982554
O8	H12	0.985880
O8	H9	0.965157
O10	H13	1.045993
O10	H11	1.016747
O10	H49	1.058402
O14	H15	0.982942
O16	H17	0.985018
O18	H20	0.973863
O18	H19	0.977637
O21	H22	0.983964
O21	H23	0.974859
O24	H26	0.967813
O24	H25	0.975857
O27	H28	0.985557
O27	H29	0.962735
O30	H32	0.992825
O30	H31	0.986430
O33	H35	0.983040
O33	H34	0.962257
O36	H37	0.963911
O36	H38	0.964969
O39	H41	0.993181
O39	H40	0.962762
O42	H44	0.982617
O42	H43	0.962477
O45	H46	0.995524
O45	H48	0.962611

Solvation input


CPCM Dielectric	-0.11624580Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36952883	Eh
Nuclear Repulsion	2133.75762705	Eh
Electronic Energy	-3602.12715588	Eh
One Electron Energy	-6287.48789114	Eh
Two Electron Energy	2685.36073526	Eh
Potential Energy	-2927.47573923	Eh
Kinetic Energy	1459.10621041	Eh
Virial Ratio	2.00634863

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.03011	-17.72156	3.30855
y	5.76256	-6.03621	-0.27365
z	15.80229	-16.19314	-0.39085
μ [Debye]			8.49666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36952883	Eh
Dispersion correction	-0.0243194	Eh
Final Single Point Energy	-1468.21632992	Eh
CPCM Dielectric	-0.1162458	Eh
Nuclear Repulsion	2133.75762705	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF46_orca
B	-1.713826	-0.442231	-1.551687
F	-2.555966	0.627391	-1.871061
F	-2.532978	-1.558814	-1.235098
F	-0.953734	-0.790919	-2.700713
O	-0.864065	-0.076551	-0.444805
H	0.730797	2.482361	0.330104
H	-1.508328	-0.382447	1.193013
O	1.134657	1.288642	-3.428528
H	0.546416	0.537144	-3.284201
O	-0.359298	-2.728657	2.243567
H	-0.552000	-3.193810	1.360389
H	0.603672	2.065565	-3.135009
H	-0.971318	-1.880259	2.237748
O	-0.217013	2.543480	0.076597
H	-0.488246	1.613188	-0.087914
O	-1.764424	-0.667174	2.097885
H	-1.363701	-0.004225	2.706657
O	2.104619	0.623123	3.122872
H	1.185906	0.844460	3.373140
H	2.272778	1.154448	2.324264
O	1.597810	-1.232615	-0.498948
H	2.167261	-0.555709	-0.929489
H	1.524568	-1.989245	-1.109728
O	-1.000975	-3.804113	-0.015306
H	-0.280581	-3.773324	-0.673105
H	-1.636104	-3.152747	-0.344887
O	-1.455213	3.286947	2.365488
H	-1.028261	3.067669	1.504553
H	-2.381799	3.061865	2.235200
O	1.955101	-1.845035	2.078012
H	1.961863	-1.641078	1.112831
H	2.004446	-0.954634	2.514242
O	-0.366675	3.360212	-2.519387
H	-1.256914	3.094171	-2.770581
H	-0.312737	3.138414	-1.563161
O	0.889659	-3.403681	-2.058790
H	1.421588	-4.059146	-2.522961
H	0.342635	-2.991514	-2.737436
O	-0.550111	1.164737	3.687042
H	-0.844699	1.194951	4.603155
H	-0.877634	2.001667	3.265133
O	2.408979	2.179325	0.757955
H	2.922963	2.991299	0.810994
H	2.701424	1.732361	-0.066808
O	2.936223	0.851402	-1.545230
H	2.307420	1.068835	-2.285699
H	0.006233	-0.537479	-0.446525
H	3.804342	0.733474	-1.943993
H	0.635249	-2.368373	2.209754

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.421121
B1	F3	1.420562
B1	O5	1.442568
B1	F2	1.398317
O5	H47	0.984823
H6	O14	0.983029
H7	O16	0.982572
O8	H12	0.985752
O8	H9	0.965198
O10	H13	1.046127
O10	H11	1.016614
O10	H49	1.058334
O14	H15	0.982891
O16	H17	0.985233
O18	H20	0.973837
O18	H19	0.977577
O21	H22	0.983789
O21	H23	0.975144
O24	H26	0.967621
O24	H25	0.976020
O27	H28	0.985688
O27	H29	0.962392
O30	H32	0.992746
O30	H31	0.986518
O33	H35	0.983093
O33	H34	0.962498
O36	H37	0.963347
O36	H38	0.964198
O39	H41	0.992840
O39	H40	0.962787
O42	H44	0.982616
O42	H43	0.962442
O45	H46	0.995472
O45	H48	0.962574

Solvation input


CPCM Dielectric	-0.11624753Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36965153	Eh
Nuclear Repulsion	2133.99820872	Eh
Electronic Energy	-3602.36786024	Eh
One Electron Energy	-6287.96644339	Eh
Two Electron Energy	2685.59858315	Eh
Potential Energy	-2927.47859410	Eh
Kinetic Energy	1459.10894257	Eh
Virial Ratio	2.00634682

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.98841	-17.68239	3.30601
y	5.74757	-6.03112	-0.28355
z	15.83029	-16.20947	-0.37918
μ [Debye]			8.48896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36965153	Eh
Dispersion correction	-0.02432422	Eh
Final Single Point Energy	-1468.21635935	Eh
CPCM Dielectric	-0.11624753	Eh
Nuclear Repulsion	2133.99820872	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF46_orca
B	-1.706019	-0.440560	-1.553911
F	-2.550972	0.624855	-1.878917
F	-2.522527	-1.557827	-1.235506
F	-0.944291	-0.793683	-2.700674
O	-0.859245	-0.068595	-0.447721
H	0.729760	2.488265	0.332265
H	-1.506517	-0.381946	1.192280
O	1.133315	1.291874	-3.428765
H	0.546473	0.538733	-3.289764
O	-0.360347	-2.731099	2.243050
H	-0.552031	-3.196366	1.359989
H	0.600887	2.066808	-3.133618
H	-0.972124	-1.882706	2.236640
O	-0.218418	2.549669	0.080486
H	-0.488087	1.619060	-0.084315
O	-1.763917	-0.668790	2.095955
H	-1.363910	-0.006192	2.706004
O	2.102925	0.622173	3.120372
H	1.184422	0.843415	3.370666
H	2.271465	1.152887	2.321558
O	1.598849	-1.234834	-0.497873
H	2.167514	-0.558520	-0.929979
H	1.522541	-1.991724	-1.108626
O	-1.002864	-3.805165	-0.015728
H	-0.282725	-3.773904	-0.674400
H	-1.638985	-3.155066	-0.345015
O	-1.453191	3.292980	2.371301
H	-1.028507	3.076907	1.508751
H	-2.380666	3.069077	2.242071
O	1.954898	-1.849056	2.078818
H	1.962189	-1.645115	1.113562
H	2.004534	-0.958622	2.514358
O	-0.372848	3.358714	-2.517188
H	-1.262750	3.090120	-2.768180
H	-0.317803	3.138530	-1.560563
O	0.890431	-3.404523	-2.054290
H	1.422966	-4.060266	-2.515031
H	0.345327	-2.994578	-2.733749
O	-0.553265	1.164284	3.684914
H	-0.847484	1.193658	4.601168
H	-0.879090	2.001644	3.265205
O	2.409751	2.179420	0.755194
H	2.925770	2.990162	0.808042
H	2.700211	1.732273	-0.070127
O	2.933498	0.849401	-1.547633
H	2.304571	1.067541	-2.287414
H	0.010849	-0.530062	-0.448278
H	3.801286	0.731101	-1.946604
H	0.634176	-2.370799	2.210701

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.421264
B1	F3	1.419983
B1	O5	1.441888
B1	F2	1.398100
O5	H47	0.984894
H6	O14	0.982957
H7	O16	0.982427
O8	H12	0.985451
O8	H9	0.964845
O10	H13	1.045984
O10	H11	1.016372
O10	H49	1.058271
O14	H15	0.982809
O16	H17	0.985496
O18	H20	0.973739
O18	H19	0.977365
O21	H22	0.983614
O21	H23	0.975564
O24	H26	0.967320
O24	H25	0.976435
O27	H28	0.985412
O27	H29	0.962831
O30	H32	0.992488
O30	H31	0.986592
O33	H35	0.983180
O33	H34	0.962842
O36	H37	0.962224
O36	H38	0.962735
O39	H41	0.991710
O39	H40	0.962782
O42	H44	0.982579
O42	H43	0.962482
O45	H46	0.995194
O45	H48	0.962408

Solvation input


CPCM Dielectric	-0.11606494Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36974344	Eh
Nuclear Repulsion	2134.21221839	Eh
Electronic Energy	-3602.58196183	Eh
One Electron Energy	-6288.40952136	Eh
Two Electron Energy	2685.82755953	Eh
Potential Energy	-2927.49166705	Eh
Kinetic Energy	1459.12192360	Eh
Virial Ratio	2.00633793

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.90992	-17.61838	3.29154
y	5.74448	-6.04135	-0.29688
z	15.85681	-16.22807	-0.37126
μ [Debye]			8.45323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36974344	Eh
Dispersion correction	-0.02432289	Eh
Final Single Point Energy	-1468.21637296	Eh
CPCM Dielectric	-0.11606494	Eh
Nuclear Repulsion	2134.21221839	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF46_orca
B	-1.706019	-0.440560	-1.553911
F	-2.550972	0.624855	-1.878917
F	-2.522527	-1.557827	-1.235506
F	-0.944291	-0.793683	-2.700674
O	-0.859245	-0.068595	-0.447721
H	0.729760	2.488265	0.332265
H	-1.506517	-0.381946	1.192280
O	1.133315	1.291874	-3.428765
H	0.546473	0.538733	-3.289764
O	-0.360347	-2.731099	2.243050
H	-0.552031	-3.196366	1.359989
H	0.600887	2.066808	-3.133618
H	-0.972124	-1.882706	2.236640
O	-0.218418	2.549669	0.080486
H	-0.488087	1.619060	-0.084315
O	-1.763917	-0.668790	2.095955
H	-1.363910	-0.006192	2.706004
O	2.102925	0.622173	3.120372
H	1.184422	0.843415	3.370666
H	2.271465	1.152887	2.321558
O	1.598849	-1.234834	-0.497873
H	2.167514	-0.558520	-0.929979
H	1.522541	-1.991724	-1.108626
O	-1.002864	-3.805165	-0.015728
H	-0.282725	-3.773904	-0.674400
H	-1.638985	-3.155066	-0.345015
O	-1.453191	3.292980	2.371301
H	-1.028507	3.076907	1.508751
H	-2.380666	3.069077	2.242071
O	1.954898	-1.849056	2.078818
H	1.962189	-1.645115	1.113562
H	2.004534	-0.958622	2.514358
O	-0.372848	3.358714	-2.517188
H	-1.262750	3.090120	-2.768180
H	-0.317803	3.138530	-1.560563
O	0.890431	-3.404523	-2.054290
H	1.422966	-4.060266	-2.515031
H	0.345327	-2.994578	-2.733749
O	-0.553265	1.164284	3.684914
H	-0.847484	1.193658	4.601168
H	-0.879090	2.001644	3.265205
O	2.409751	2.179420	0.755194
H	2.925770	2.990162	0.808042
H	2.700211	1.732273	-0.070127
O	2.933498	0.849401	-1.547633
H	2.304571	1.067541	-2.287414
H	0.010849	-0.530062	-0.448278
H	3.801286	0.731101	-1.946604
H	0.634176	-2.370799	2.210701

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.421264
B1	F3	1.419983
B1	O5	1.441888
B1	F2	1.398100
O5	H47	0.984894
H6	O14	0.982957
H7	O16	0.982427
O8	H12	0.985451
O8	H9	0.964845
O10	H13	1.045984
O10	H11	1.016372
O10	H49	1.058271
O14	H15	0.982809
O16	H17	0.985496
O18	H20	0.973739
O18	H19	0.977365
O21	H22	0.983614
O21	H23	0.975564
O24	H26	0.967320
O24	H25	0.976435
O27	H28	0.985412
O27	H29	0.962831
O30	H32	0.992488
O30	H31	0.986592
O33	H35	0.983180
O33	H34	0.962842
O36	H37	0.962224
O36	H38	0.962735
O39	H41	0.991710
O39	H40	0.962782
O42	H44	0.982579
O42	H43	0.962482
O45	H46	0.995194
O45	H48	0.962408

Solvation input


CPCM Dielectric	-0.11606547Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36970247	Eh
Nuclear Repulsion	2134.21221839	Eh
Electronic Energy	-3602.58192086	Eh
One Electron Energy	-6288.40701414	Eh
Two Electron Energy	2685.82509329	Eh
Potential Energy	-2927.48894574	Eh
Kinetic Energy	1459.11924327	Eh
Virial Ratio	2.00633976

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.90992	-17.61845	3.29147
y	5.74448	-6.04175	-0.29728
z	15.85681	-16.22813	-0.37132
μ [Debye]			8.45315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36970247	Eh
Dispersion correction	-0.02432289	Eh
Final Single Point Energy	-1468.21633198	Eh
CPCM Dielectric	-0.11606547	Eh
Nuclear Repulsion	2134.21221839	Eh

Report data

This HTML file

Title:	/15H2O/15-agua-BF3/water CONF46_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496691
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30BF3O15
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances