/15H2O/15-agua-BF3/water CONF40

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF40_orca
B	-0.565456	2.062390	-0.124195
F	-1.309742	2.512260	-1.243660
F	0.612394	2.813058	-0.046765
F	-1.341122	2.334987	1.033341
O	-0.245514	0.662988	-0.236301
H	-4.641647	1.222986	-2.031045
H	-0.422672	-0.637326	1.173742
O	-0.712348	1.120325	-4.026515
H	-0.727047	1.533702	-3.158242
O	0.634728	-3.059017	0.025018
H	0.207978	-2.868038	-0.915114
H	-1.578974	0.712536	-4.101975
H	0.131965	-2.487694	0.699670
O	-3.844325	1.164045	-2.571977
H	-3.291475	1.889121	-2.260447
O	-0.599025	-1.478562	1.636560
H	-0.178296	-1.386383	2.532846
O	3.063195	-1.082621	2.616370
H	2.995457	-0.109865	2.450893
H	3.891961	-1.207977	3.090004
O	0.616384	-1.099280	3.974459
H	0.451037	-0.141814	3.995237
H	1.527208	-1.170760	3.629064
O	-0.439279	-2.605886	-2.188961
H	0.164284	-2.048787	-2.742284
H	-1.182234	-2.003066	-1.968559
O	2.691761	1.544850	2.194209
H	1.843993	1.670629	2.664516
H	2.462742	1.636392	1.264414
O	0.228482	1.694456	3.482796
H	-0.404129	1.858124	2.771029
H	0.100431	2.414702	4.106650
O	-3.289287	-1.617659	1.031118
H	-2.382538	-1.604495	1.396513
H	-3.470138	-2.549475	0.874797
O	2.934906	-2.078855	0.083854
H	3.042045	-1.775420	1.014113
H	2.790700	-1.249622	-0.425951
O	1.126760	-0.947076	-3.630543
H	1.639240	-0.564268	-2.895593
H	0.474248	-0.248780	-3.835999
O	2.209731	0.132421	-1.293588
H	2.717865	0.948178	-1.246994
H	1.327114	0.344881	-0.910329
O	-2.285396	-0.769849	-1.375490
H	-2.753419	-1.049061	-0.558383
H	-0.951294	0.167899	-0.711564
H	-2.876854	-0.142167	-1.841729
H	1.614860	-2.690476	0.031508

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	O5	1.439881
B1	F2	1.417585
B1	F4	1.419809
B1	F3	1.398867
O5	H47	0.984436
H6	O14	0.965300
H7	O16	0.976206
O8	H12	0.960743
O8	H9	0.961766
O10	H13	1.017023
O10	H11	1.049970
O10	H49	1.047150
O14	H15	0.963550
O16	H17	0.994404
O18	H20	0.962755
O18	H19	0.989053
O21	H23	0.976733
O21	H22	0.971860
O24	H26	0.981810
O24	H25	0.990361
O27	H29	0.961950
O27	H28	0.977609
O30	H32	0.961429
O30	H31	0.966228
O33	H35	0.961990
O33	H34	0.977691
O36	H37	0.984344
O36	H38	0.984034
O39	H40	0.974335
O39	H41	0.977549
O42	H44	0.985413
O42	H43	0.962201
O45	H48	0.980401
O45	H46	0.982176

Solvation input


CPCM Dielectric	-0.11725396Eh
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	-1468.35906500	Eh
Nuclear Repulsion	2122.68736101	Eh
Electronic Energy	-3591.04642601	Eh
One Electron Energy	-6263.70752730	Eh
Two Electron Energy	2672.66110129	Eh
Potential Energy	-2927.47429644	Eh
Kinetic Energy	1459.11523144	Eh
Virial Ratio	2.00633523

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.36344	-5.71923	-0.35579
y	-21.18288	21.75271	0.56983
z	2.91997	-0.39218	2.52779
μ [Debye]			6.64816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.359065	Eh
Dispersion correction	-0.02436879	Eh
Final Single Point Energy	-1468.21074898	Eh
CPCM Dielectric	-0.11725396	Eh
Nuclear Repulsion	2122.68736101	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF40_orca
B	-0.562181	2.061831	-0.128392
F	-1.306103	2.508810	-1.250493
F	0.619289	2.810204	-0.053503
F	-1.336523	2.340649	1.029388
O	-0.246276	0.660325	-0.238250
H	-4.639565	1.219554	-2.022359
H	-0.425336	-0.636336	1.173760
O	-0.713376	1.123665	-4.023035
H	-0.738772	1.541829	-3.155391
O	0.635601	-3.058446	0.026135
H	0.207816	-2.876089	-0.915572
H	-1.577817	0.709230	-4.105216
H	0.130648	-2.485389	0.697724
O	-3.847401	1.163595	-2.567145
H	-3.295310	1.890503	-2.258346
O	-0.600901	-1.477817	1.635936
H	-0.179372	-1.386443	2.531897
O	3.062495	-1.084143	2.619227
H	2.995044	-0.111383	2.450768
H	3.891718	-1.208666	3.092364
O	0.613387	-1.098157	3.974341
H	0.449706	-0.140116	3.993935
H	1.524642	-1.171623	3.630119
O	-0.436356	-2.603380	-2.189124
H	0.168021	-2.043484	-2.739315
H	-1.180987	-2.002530	-1.969094
O	2.692404	1.541977	2.191566
H	1.844863	1.670025	2.662416
H	2.461863	1.630155	1.261143
O	0.229539	1.694620	3.480474
H	-0.400720	1.858738	2.766365
H	0.104840	2.419290	4.101630
O	-3.290560	-1.619656	1.028843
H	-2.384005	-1.605786	1.394696
H	-3.471692	-2.552232	0.875723
O	2.936040	-2.079048	0.086855
H	3.042343	-1.776132	1.017585
H	2.792580	-1.249373	-0.422784
O	1.126866	-0.940304	-3.628951
H	1.640738	-0.559173	-2.893831
H	0.474590	-0.241104	-3.832920
O	2.210274	0.132280	-1.291377
H	2.717120	0.949497	-1.243983
H	1.329211	0.341609	-0.902390
O	-2.287077	-0.773276	-1.376321
H	-2.755120	-1.053197	-0.559228
H	-0.952507	0.164218	-0.711883
H	-2.878833	-0.145706	-1.842227
H	1.614420	-2.686948	0.028872

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	O5	1.440862
B1	F2	1.418563
B1	F4	1.420493
B1	F3	1.400551
O5	H47	0.984486
H6	O14	0.963040
H7	O16	0.975971
O8	H12	0.962169
O8	H9	0.963490
O10	H13	1.017056
O10	H11	1.050270
O10	H49	1.046950
O14	H15	0.963616
O16	H17	0.994375
O18	H20	0.962796
O18	H19	0.989540
O21	H23	0.976868
O21	H22	0.972120
O24	H26	0.981789
O24	H25	0.990689
O27	H29	0.962607
O27	H28	0.977968
O30	H32	0.962565
O30	H31	0.966495
O33	H35	0.962264
O33	H34	0.977693
O36	H37	0.984539
O36	H38	0.984212
O39	H40	0.974539
O39	H41	0.977726
O42	H44	0.985597
O42	H43	0.962799
O45	H48	0.980351
O45	H46	0.982375

Solvation input


CPCM Dielectric	-0.11715425Eh
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	-1468.35930765	Eh
Nuclear Repulsion	2122.88072274	Eh
Electronic Energy	-3591.24003040	Eh
One Electron Energy	-6264.10005715	Eh
Two Electron Energy	2672.86002675	Eh
Potential Energy	-2927.45363847	Eh
Kinetic Energy	1459.09433082	Eh
Virial Ratio	2.00634981

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.31970	-5.68653	-0.36683
y	-21.18344	21.75266	0.56922
z	2.96951	-0.42884	2.54066
μ [Debye]			6.68331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35930765	Eh
Dispersion correction	-0.0243771	Eh
Final Single Point Energy	-1468.21085881	Eh
CPCM Dielectric	-0.11715425	Eh
Nuclear Repulsion	2122.88072274	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF40_orca
B	-0.554463	2.059509	-0.139359
F	-1.297096	2.503319	-1.266056
F	0.634402	2.802217	-0.068791
F	-1.326085	2.351384	1.018072
O	-0.247557	0.654003	-0.243062
H	-4.639482	1.212283	-2.002520
H	-0.431698	-0.636905	1.172364
O	-0.719403	1.131852	-4.018291
H	-0.759241	1.555602	-3.151223
O	0.634696	-3.054508	0.026501
H	0.213616	-2.855172	-0.914722
H	-1.579263	0.705557	-4.108253
H	0.130821	-2.485296	0.702116
O	-3.855068	1.161401	-2.554372
H	-3.303460	1.890045	-2.248900
O	-0.606672	-1.477690	1.635553
H	-0.187081	-1.384151	2.532140
O	3.060957	-1.088804	2.624581
H	2.993981	-0.115576	2.453814
H	3.889763	-1.212799	3.098730
O	0.606604	-1.094622	3.973649
H	0.444426	-0.135825	3.990029
H	1.518628	-1.170479	3.631643
O	-0.427323	-2.598974	-2.191376
H	0.172561	-2.034555	-2.742872
H	-1.177267	-2.003881	-1.973419
O	2.694930	1.533139	2.182916
H	1.847675	1.665547	2.654230
H	2.461995	1.615596	1.251682
O	0.235095	1.697186	3.471235
H	-0.393010	1.861716	2.754890
H	0.115313	2.427395	4.089028
O	-3.294551	-1.625726	1.023696
H	-2.388574	-1.610608	1.390990
H	-3.475843	-2.559454	0.875596
O	2.938416	-2.081683	0.093531
H	3.045700	-1.779134	1.024687
H	2.796167	-1.251256	-0.415632
O	1.128088	-0.921403	-3.623152
H	1.642538	-0.543301	-2.886359
H	0.474244	-0.221988	-3.823943
O	2.214213	0.131101	-1.281889
H	2.716730	0.951776	-1.232812
H	1.329787	0.337091	-0.897958
O	-2.290466	-0.783493	-1.378181
H	-2.758369	-1.064366	-0.560739
H	-0.954261	0.156119	-0.714475
H	-2.881957	-0.154403	-1.842064
H	1.616130	-2.691084	0.039684

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	O5	1.442357
B1	F2	1.420534
B1	F4	1.421351
B1	F3	1.403565
O5	H47	0.984657
H6	O14	0.960435
H7	O16	0.975746
O8	H12	0.963940
O8	H9	0.965898
O10	H13	1.017029
O10	H11	1.050211
O10	H49	1.046644
O14	H15	0.963590
O16	H17	0.994321
O18	H20	0.962866
O18	H19	0.990364
O21	H23	0.976990
O21	H22	0.972554
O24	H26	0.981864
O24	H25	0.991250
O27	H29	0.963460
O27	H28	0.978524
O30	H32	0.963961
O30	H31	0.966818
O33	H35	0.962626
O33	H34	0.977716
O36	H37	0.984935
O36	H38	0.984424
O39	H40	0.974928
O39	H41	0.978269
O42	H44	0.985923
O42	H43	0.963556
O45	H48	0.980206
O45	H46	0.982870

Solvation input


CPCM Dielectric	-0.11712197Eh
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	-1468.35958856	Eh
Nuclear Repulsion	2123.52251199	Eh
Electronic Energy	-3591.88210055	Eh
One Electron Energy	-6265.37636919	Eh
Two Electron Energy	2673.49426863	Eh
Potential Energy	-2927.43070579	Eh
Kinetic Energy	1459.07111722	Eh
Virial Ratio	2.00636602

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.21668	-5.61387	-0.39719
y	-21.16814	21.74703	0.57890
z	3.10598	-0.51936	2.58662
μ [Debye]			6.81252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35958856	Eh
Dispersion correction	-0.02440155	Eh
Final Single Point Energy	-1468.2108561	Eh
CPCM Dielectric	-0.11712197	Eh
Nuclear Repulsion	2123.52251199	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF40_orca
B	-0.548369	2.057209	-0.149842
F	-1.288506	2.500388	-1.279618
F	0.645451	2.794265	-0.082028
F	-1.318462	2.359155	1.005851
O	-0.248488	0.649586	-0.246916
H	-4.641330	1.204984	-1.981522
H	-0.436627	-0.636779	1.171246
O	-0.726523	1.139961	-4.014942
H	-0.776872	1.565453	-3.149072
O	0.635429	-3.052605	0.027915
H	0.216662	-2.857886	-0.915735
H	-1.581009	0.704057	-4.109656
H	0.128490	-2.482578	0.700606
O	-3.863469	1.158852	-2.543880
H	-3.310184	1.887677	-2.242168
O	-0.611464	-1.477327	1.634868
H	-0.192285	-1.383091	2.531576
O	3.059010	-1.092833	2.630852
H	2.993421	-0.119993	2.455347
H	3.887604	-1.215897	3.105621
O	0.599844	-1.090404	3.973156
H	0.440467	-0.131020	3.986364
H	1.512469	-1.169676	3.633657
O	-0.418628	-2.592497	-2.193030
H	0.180308	-2.022264	-2.739981
H	-1.172554	-2.002318	-1.974954
O	2.697667	1.524801	2.175142
H	1.850550	1.660711	2.646116
H	2.463675	1.602032	1.243694
O	0.240438	1.700588	3.461711
H	-0.386379	1.866163	2.744529
H	0.125200	2.434116	4.076308
O	-3.297977	-1.631749	1.019261
H	-2.392787	-1.614993	1.388628
H	-3.479078	-2.566212	0.875497
O	2.941257	-2.084214	0.101395
H	3.046084	-1.782883	1.033373
H	2.800813	-1.253076	-0.406994
O	1.128926	-0.903078	-3.618377
H	1.643643	-0.528301	-2.879844
H	0.472985	-0.203972	-3.814821
O	2.218615	0.129369	-1.272955
H	2.717084	0.952444	-1.222454
H	1.331089	0.332543	-0.894040
O	-2.292976	-0.790797	-1.379407
H	-2.760819	-1.073590	-0.562187
H	-0.955185	0.151197	-0.717872
H	-2.884278	-0.159997	-1.840909
H	1.616384	-2.688775	0.041736

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	O5	1.442482
B1	F2	1.421480
B1	F4	1.421211
B1	F3	1.404655
O5	H47	0.984689
H6	O14	0.960959
H7	O16	0.975722
O8	H12	0.963914
O8	H9	0.966079
O10	H13	1.017070
O10	H11	1.050598
O10	H49	1.046344
O14	H15	0.963504
O16	H17	0.994322
O18	H20	0.962870
O18	H19	0.990718
O21	H23	0.976948
O21	H22	0.972622
O24	H26	0.981974
O24	H25	0.991486
O27	H29	0.963490
O27	H28	0.978721
O30	H32	0.963884
O30	H31	0.966781
O33	H35	0.962646
O33	H34	0.977794
O36	H37	0.985075
O36	H38	0.984365
O39	H40	0.975101
O39	H41	0.978569
O42	H44	0.986184
O42	H43	0.963574
O45	H48	0.980067
O45	H46	0.983208

Solvation input


CPCM Dielectric	-0.11717085Eh
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	-1468.35984996	Eh
Nuclear Repulsion	2124.19991278	Eh
Electronic Energy	-3592.55976274	Eh
One Electron Energy	-6266.70398461	Eh
Two Electron Energy	2674.14422188	Eh
Potential Energy	-2927.42279045	Eh
Kinetic Energy	1459.06294049	Eh
Virial Ratio	2.00637184

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.13599	-5.55396	-0.41797
y	-21.16452	21.73556	0.57104
z	3.22864	-0.60537	2.62327
μ [Debye]			6.90616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35984996	Eh
Dispersion correction	-0.02442343	Eh
Final Single Point Energy	-1468.21088184	Eh
CPCM Dielectric	-0.11717085	Eh
Nuclear Repulsion	2124.19991278	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF40_orca
B	-0.534375	2.050072	-0.177866
F	-1.266178	2.491497	-1.315217
F	0.668433	2.773570	-0.115610
F	-1.303647	2.373662	0.970795
O	-0.250347	0.639313	-0.257636
H	-4.646368	1.185153	-1.919265
H	-0.450703	-0.637001	1.167956
O	-0.747963	1.161429	-4.007190
H	-0.823752	1.592323	-3.146448
O	0.636582	-3.047871	0.030252
H	0.226176	-2.854354	-0.918403
H	-1.587749	0.701428	-4.111545
H	0.123971	-2.477847	0.698715
O	-3.889481	1.150111	-2.515793
H	-3.328897	1.879805	-2.229751
O	-0.623847	-1.477359	1.632828
H	-0.206041	-1.379916	2.529936
O	3.052879	-1.105070	2.649040
H	2.992139	-0.134012	2.458717
H	3.880290	-1.225275	3.126550
O	0.581082	-1.077848	3.972062
H	0.430569	-0.117032	3.975735
H	1.495410	-1.167694	3.640215
O	-0.394874	-2.574336	-2.198225
H	0.199767	-1.988808	-2.734326
H	-1.159975	-1.997999	-1.980274
O	2.706460	1.502046	2.154553
H	1.859402	1.648816	2.623104
H	2.472104	1.563635	1.222317
O	0.254352	1.711413	3.434181
H	-0.369789	1.880859	2.715982
H	0.153425	2.453719	4.039569
O	-3.306704	-1.648793	1.007785
H	-2.403914	-1.626773	1.383153
H	-3.486986	-2.584983	0.875402
O	2.948796	-2.092920	0.122705
H	3.047838	-1.794560	1.056652
H	2.813840	-1.259995	-0.383794
O	1.130705	-0.852859	-3.605989
H	1.646575	-0.486222	-2.863896
H	0.469810	-0.154838	-3.791795
O	2.230988	0.124413	-1.250478
H	2.721133	0.951769	-1.195063
H	1.340856	0.318491	-0.872064
O	-2.298615	-0.807857	-1.383545
H	-2.764523	-1.095125	-0.565995
H	-0.956636	0.140782	-0.728675
H	-2.890716	-0.173201	-1.837998
H	1.617907	-2.686902	0.050765

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	O5	1.441276
B1	F2	1.422659
B1	F4	1.419828
B1	F3	1.405017
O5	H47	0.984508
H6	O14	0.964340
H7	O16	0.975852
O8	H12	0.963188
O8	H9	0.965552
O10	H11	1.051584
O10	H49	1.045810
O10	H13	1.017123
O14	H15	0.963601
O16	H17	0.994414
O18	H20	0.962847
O18	H19	0.991396
O21	H23	0.976827
O21	H22	0.972541
O24	H26	0.982368
O24	H25	0.991890
O27	H29	0.963213
O27	H28	0.979075
O30	H32	0.963171
O30	H31	0.966475
O33	H35	0.962538
O33	H34	0.977965
O36	H37	0.985436
O36	H38	0.984133
O39	H40	0.975319
O39	H41	0.979050
O42	H44	0.986508
O42	H43	0.963240
O45	H48	0.979745
O45	H46	0.983860

Solvation input


CPCM Dielectric	-0.11755460Eh
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	-1468.36043706	Eh
Nuclear Repulsion	2126.04746859	Eh
Electronic Energy	-3594.40790565	Eh
One Electron Energy	-6270.33372720	Eh
Two Electron Energy	2675.92582156	Eh
Potential Energy	-2927.42336370	Eh
Kinetic Energy	1459.06292664	Eh
Virial Ratio	2.00637225

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.97479	-5.41195	-0.43716
y	-21.13187	21.68759	0.55573
z	3.56893	-0.83511	2.73382
μ [Debye]			7.17747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36043706	Eh
Dispersion correction	-0.02447765	Eh
Final Single Point Energy	-1468.21087895	Eh
CPCM Dielectric	-0.1175546	Eh
Nuclear Repulsion	2126.04746859	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF40_orca
B	-0.532238	2.046314	-0.185961
F	-1.262318	2.486239	-1.324636
F	0.669310	2.768430	-0.124601
F	-1.303349	2.371869	0.959439
O	-0.249516	0.636396	-0.260763
H	-4.650247	1.182693	-1.899033
H	-0.455059	-0.637534	1.166638
O	-0.757397	1.169087	-4.008385
H	-0.835831	1.601542	-3.149840
O	0.636632	-3.047040	0.030175
H	0.229517	-2.852002	-0.919869
H	-1.592012	0.701085	-4.109945
H	0.122811	-2.477106	0.697653
O	-3.900709	1.144068	-2.503946
H	-3.336880	1.875670	-2.228957
O	-0.627088	-1.477860	1.631989
H	-0.210307	-1.378292	2.529383
O	3.050258	-1.110366	2.656803
H	2.992036	-0.140027	2.463130
H	3.876373	-1.230570	3.136498
O	0.574596	-1.072351	3.971911
H	0.427161	-0.111286	3.971355
H	1.489579	-1.166099	3.643317
O	-0.386533	-2.566202	-2.200310
H	0.206458	-1.975741	-2.732495
H	-1.154985	-1.994510	-1.982523
O	2.711405	1.494401	2.147244
H	1.863552	1.645299	2.612846
H	2.479690	1.548827	1.214187
O	0.259142	1.717350	3.422693
H	-0.365887	1.888181	2.705806
H	0.164929	2.462495	4.024981
O	-3.308898	-1.654918	1.005815
H	-2.406731	-1.631404	1.382352
H	-3.488894	-2.591180	0.875141
O	2.951370	-2.098341	0.131139
H	3.047879	-1.800877	1.065631
H	2.819950	-1.264951	-0.375059
O	1.131867	-0.834419	-3.602184
H	1.647291	-0.468883	-2.859317
H	0.468228	-0.138593	-3.785784
O	2.238001	0.122051	-1.241798
H	2.726165	0.950042	-1.182601
H	1.345150	0.314596	-0.869571
O	-2.299833	-0.811252	-1.384606
H	-2.764292	-1.101482	-0.567354
H	-0.955407	0.137765	-0.731884
H	-2.893882	-0.176373	-1.835972
H	1.618400	-2.687830	0.053791

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	O5	1.439929
B1	F2	1.422368
B1	F4	1.418640
B1	F3	1.403187
O5	H47	0.984312
H6	O14	0.963960
H7	O16	0.975855
O8	H12	0.962249
O8	H9	0.964504
O10	H11	1.051839
O10	H49	1.045685
O10	H13	1.017037
O14	H15	0.963724
O16	H17	0.994453
O18	H20	0.962820
O18	H19	0.991190
O21	H23	0.976707
O21	H22	0.972308
O24	H26	0.982233
O24	H25	0.991717
O27	H29	0.962938
O27	H28	0.978984
O30	H32	0.962740
O30	H31	0.966319
O33	H35	0.962321
O33	H34	0.977874
O36	H37	0.985431
O36	H38	0.983894
O39	H40	0.975259
O39	H41	0.978928
O42	H44	0.986311
O42	H43	0.963004
O45	H48	0.979641
O45	H46	0.983797

Solvation input


CPCM Dielectric	-0.11769535Eh
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	-1468.36056503	Eh
Nuclear Repulsion	2126.65072184	Eh
Electronic Energy	-3595.01128687	Eh
One Electron Energy	-6271.52153098	Eh
Two Electron Energy	2676.51024411	Eh
Potential Energy	-2927.44063173	Eh
Kinetic Energy	1459.08006669	Eh
Virial Ratio	2.00636051

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.96722	-5.39200	-0.42478
y	-21.09766	21.65235	0.55469
z	3.66093	-0.90545	2.75548
μ [Debye]			7.22550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36056503	Eh
Dispersion correction	-0.02448947	Eh
Final Single Point Energy	-1468.21088771	Eh
CPCM Dielectric	-0.11769535	Eh
Nuclear Repulsion	2126.65072184	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF40_orca
B	-0.533597	2.041250	-0.194206
F	-1.263860	2.477794	-1.333626
F	0.663557	2.765516	-0.133815
F	-1.307634	2.365905	0.948362
O	-0.248282	0.632924	-0.265210
H	-4.656051	1.181373	-1.876390
H	-0.457998	-0.638775	1.164652
O	-0.769425	1.178467	-4.012347
H	-0.849498	1.613797	-3.155833
O	0.636169	-3.046962	0.029102
H	0.233958	-2.844571	-0.921669
H	-1.597565	0.698508	-4.107997
H	0.122395	-2.477984	0.697115
O	-3.915566	1.136689	-2.490835
H	-3.347600	1.869987	-2.229788
O	-0.629408	-1.478704	1.630870
H	-0.214205	-1.376324	2.528695
O	3.046546	-1.118327	2.667779
H	2.993117	-0.149132	2.468744
H	3.870426	-1.239162	3.151148
O	0.566708	-1.064585	3.972201
H	0.422946	-0.103254	3.966650
H	1.482475	-1.163096	3.647551
O	-0.376841	-2.555038	-2.202915
H	0.213976	-1.959491	-2.731256
H	-1.148996	-1.988568	-1.985874
O	2.719995	1.485773	2.140030
H	1.869941	1.641650	2.599579
H	2.494433	1.530618	1.205165
O	0.264558	1.726454	3.407473
H	-0.362572	1.898287	2.692697
H	0.179323	2.475528	4.005864
O	-3.310511	-1.662442	1.005744
H	-2.408500	-1.637284	1.382076
H	-3.489642	-2.598604	0.874628
O	2.954187	-2.106955	0.141205
H	3.048466	-1.810514	1.076176
H	2.827132	-1.273030	-0.364612
O	1.133662	-0.812270	-3.599514
H	1.649652	-0.447807	-2.856686
H	0.467986	-0.118565	-3.782057
O	2.247250	0.118911	-1.232739
H	2.735083	0.946435	-1.166047
H	1.353506	0.308999	-0.862709
O	-2.302444	-0.813579	-1.386263
H	-2.763566	-1.106038	-0.568343
H	-0.953844	0.133701	-0.735545
H	-2.899687	-0.178264	-1.833123
H	1.619381	-2.692238	0.058949

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	O5	1.438690
B1	F2	1.422017
B1	F4	1.417743
B1	F3	1.400495
O5	H47	0.984000
H6	O14	0.963254
H7	O16	0.975818
O8	H12	0.961938
O8	H9	0.964127
O10	H11	1.051999
O10	H49	1.045670
O10	H13	1.016829
O14	H15	0.963565
O16	H17	0.994467
O18	H20	0.962821
O18	H19	0.990863
O21	H23	0.976592
O21	H22	0.972037
O24	H26	0.981946
O24	H25	0.991406
O27	H29	0.962737
O27	H28	0.978813
O30	H32	0.962522
O30	H31	0.966294
O33	H35	0.962122
O33	H34	0.977692
O36	H37	0.985361
O36	H38	0.983578
O39	H40	0.975127
O39	H41	0.978608
O42	H44	0.985816
O42	H43	0.962925
O45	H48	0.979800
O45	H46	0.983442

Solvation input


CPCM Dielectric	-0.11800376Eh
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	-1468.36059847	Eh
Nuclear Repulsion	2126.93768025	Eh
Electronic Energy	-3595.29827873	Eh
One Electron Energy	-6272.08119030	Eh
Two Electron Energy	2676.78291158	Eh
Potential Energy	-2927.45961280	Eh
Kinetic Energy	1459.09901432	Eh
Virial Ratio	2.00634747

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.02103	-5.40173	-0.38070
y	-21.04990	21.59947	0.54956
z	3.75676	-0.97845	2.77832
μ [Debye]			7.26350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36059847	Eh
Dispersion correction	-0.02449253	Eh
Final Single Point Energy	-1468.21088931	Eh
CPCM Dielectric	-0.11800376	Eh
Nuclear Repulsion	2126.93768025	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF40_orca
B	-0.533597	2.041250	-0.194206
F	-1.263860	2.477794	-1.333626
F	0.663557	2.765516	-0.133815
F	-1.307634	2.365905	0.948362
O	-0.248282	0.632924	-0.265210
H	-4.656051	1.181373	-1.876390
H	-0.457998	-0.638775	1.164652
O	-0.769425	1.178467	-4.012347
H	-0.849498	1.613797	-3.155833
O	0.636169	-3.046962	0.029102
H	0.233958	-2.844571	-0.921669
H	-1.597565	0.698508	-4.107997
H	0.122395	-2.477984	0.697115
O	-3.915566	1.136689	-2.490835
H	-3.347600	1.869987	-2.229788
O	-0.629408	-1.478704	1.630870
H	-0.214205	-1.376324	2.528695
O	3.046546	-1.118327	2.667779
H	2.993117	-0.149132	2.468744
H	3.870426	-1.239162	3.151148
O	0.566708	-1.064585	3.972201
H	0.422946	-0.103254	3.966650
H	1.482475	-1.163096	3.647551
O	-0.376841	-2.555038	-2.202915
H	0.213976	-1.959491	-2.731256
H	-1.148996	-1.988568	-1.985874
O	2.719995	1.485773	2.140030
H	1.869941	1.641650	2.599579
H	2.494433	1.530618	1.205165
O	0.264558	1.726454	3.407473
H	-0.362572	1.898287	2.692697
H	0.179323	2.475528	4.005864
O	-3.310511	-1.662442	1.005744
H	-2.408500	-1.637284	1.382076
H	-3.489642	-2.598604	0.874628
O	2.954187	-2.106955	0.141205
H	3.048466	-1.810514	1.076176
H	2.827132	-1.273030	-0.364612
O	1.133662	-0.812270	-3.599514
H	1.649652	-0.447807	-2.856686
H	0.467986	-0.118565	-3.782057
O	2.247250	0.118911	-1.232739
H	2.735083	0.946435	-1.166047
H	1.353506	0.308999	-0.862709
O	-2.302444	-0.813579	-1.386263
H	-2.763566	-1.106038	-0.568343
H	-0.953844	0.133701	-0.735545
H	-2.899687	-0.178264	-1.833123
H	1.619381	-2.692238	0.058949

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	O5	1.438690
B1	F2	1.422017
B1	F4	1.417743
B1	F3	1.400495
O5	H47	0.984000
H6	O14	0.963254
H7	O16	0.975818
O8	H12	0.961938
O8	H9	0.964127
O10	H11	1.051999
O10	H49	1.045670
O10	H13	1.016829
O14	H15	0.963565
O16	H17	0.994467
O18	H20	0.962821
O18	H19	0.990863
O21	H23	0.976592
O21	H22	0.972037
O24	H26	0.981946
O24	H25	0.991406
O27	H29	0.962737
O27	H28	0.978813
O30	H32	0.962522
O30	H31	0.966294
O33	H35	0.962122
O33	H34	0.977692
O36	H37	0.985361
O36	H38	0.983578
O39	H40	0.975127
O39	H41	0.978608
O42	H44	0.985816
O42	H43	0.962925
O45	H48	0.979800
O45	H46	0.983442

Solvation input


CPCM Dielectric	-0.11800657Eh
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	-1468.36066317	Eh
Nuclear Repulsion	2126.93768025	Eh
Electronic Energy	-3595.29834342	Eh
One Electron Energy	-6272.08625516	Eh
Two Electron Energy	2676.78791174	Eh
Potential Energy	-2927.46499570	Eh
Kinetic Energy	1459.10433254	Eh
Virial Ratio	2.00634384

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.02103	-5.40188	-0.38085
y	-21.04990	21.59952	0.54962
z	3.75676	-0.97832	2.77844
μ [Debye]			7.26389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36066317	Eh
Dispersion correction	-0.02449253	Eh
Final Single Point Energy	-1468.21095401	Eh
CPCM Dielectric	-0.11800657	Eh
Nuclear Repulsion	2126.93768025	Eh

Report data

This HTML file

Title:	/15H2O/15-agua-BF3/water CONF40_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496687
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 )

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