/15H2O/14H2OBF3OH/water CONF175

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF175_orca
B	0.553134	-0.063224	-2.833667
F	0.795311	0.028983	-4.208890
F	1.334776	0.936978	-2.190792
F	-0.798177	0.211538	-2.571885
O	0.850872	-1.384981	-2.315959
H	1.219787	-1.521937	-0.510949
H	0.465309	0.087761	2.775865
O	3.574038	0.188329	0.162423
H	3.220891	0.721385	-0.556567
O	1.783624	3.916024	1.265807
H	1.114744	3.276518	0.928008
H	2.892695	-0.501408	0.301208
H	2.302791	4.143148	0.477188
O	1.533243	-1.668432	0.402344
H	0.906895	-1.182082	0.971507
O	-0.197530	-0.110747	2.068535
H	-0.122884	0.634535	1.429095
O	3.363584	1.864686	2.338055
H	2.842489	2.620909	1.999313
H	3.462363	1.266087	1.566954
O	-2.890633	-1.331802	-0.803645
H	-2.502052	-1.735354	0.010503
H	-2.179324	-0.803751	-1.184108
O	-3.981755	0.864057	0.573066
H	-3.707657	0.067628	0.078924
H	-3.597062	0.742252	1.465407
O	-2.793362	0.458676	3.046768
H	-3.115646	-0.422084	3.267830
H	-1.872110	0.301390	2.760996
O	0.099845	1.948454	0.325791
H	-0.790135	2.202321	-0.031669
H	0.588896	1.588177	-0.426883
O	-1.862422	-2.417782	1.441562
H	-1.284253	-1.689220	1.716941
H	-1.249568	-3.095345	1.084922
O	-1.070502	-3.412024	-2.229796
H	-1.831805	-2.926010	-1.886732
H	-0.394916	-2.717859	-2.350850
O	-0.034065	-4.131608	0.272483
H	0.643789	-3.442275	0.364132
H	-0.388259	-3.986478	-0.628233
O	1.675622	0.492414	3.903139
H	2.310904	1.009649	3.346711
H	2.134679	-0.331432	4.092583
O	-2.305594	2.584878	-0.640212
H	-2.940165	1.980532	-0.182214
H	1.695231	-1.712450	-2.646102
H	-2.256506	2.246821	-1.539996

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.450418
B1	F2	1.399425
B1	F3	1.422904
B1	F4	1.403590
O5	H47	0.963936
H6	O14	0.976637
H7	O16	0.989483
O8	H9	0.962189
O8	H12	0.979401
O10	H13	0.971102
O10	H11	0.985128
O14	H15	0.976112
O16	H17	0.984835
O18	H19	0.978856
O18	H20	0.981160
O21	H22	0.988274
O21	H23	0.964132
O24	H25	0.976527
O24	H26	0.979335
O27	H29	0.977297
O27	H28	0.963573
O30	H32	0.967207
O30	H31	0.992114
O33	H34	0.970008
O33	H35	0.980752
O36	H38	0.976184
O36	H37	0.966170
O39	H41	0.978675
O39	H40	0.971116
O42	H43	0.990317
O42	H44	0.961948
O45	H48	0.962447
O45	H46	0.988775

Solvation input


CPCM Dielectric	-0.15774906Eh
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	-1467.89886417	Eh
Nuclear Repulsion	2049.81580085	Eh
Electronic Energy	-3517.71466502	Eh
One Electron Energy	-6137.63082812	Eh
Two Electron Energy	2619.91616310	Eh
Potential Energy	-2926.62642250	Eh
Kinetic Energy	1458.72755833	Eh
Virial Ratio	2.00628720

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.45248	5.16446	1.71198
y	-2.94009	2.77263	-0.16746
z	28.19625	-28.30147	-0.10522
μ [Debye]			4.38044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89886417	Eh
Dispersion correction	-0.02298987	Eh
Final Single Point Energy	-1467.75388638	Eh
CPCM Dielectric	-0.15774906	Eh
Nuclear Repulsion	2049.81580085	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF175_orca
B	0.549178	-0.060871	-2.836012
F	0.795422	0.028785	-4.210358
F	1.323106	0.942631	-2.189997
F	-0.805436	0.209743	-2.580947
O	0.850430	-1.379649	-2.314389
H	1.218883	-1.518725	-0.509712
H	0.465268	0.087759	2.778436
O	3.572355	0.190908	0.160808
H	3.217048	0.721906	-0.558616
O	1.781428	3.902322	1.265927
H	1.120923	3.267820	0.914840
H	2.890697	-0.498237	0.301393
H	2.297153	4.148819	0.490012
O	1.534828	-1.666416	0.402781
H	0.908033	-1.181256	0.972459
O	-0.198095	-0.108850	2.070781
H	-0.122718	0.637225	1.432115
O	3.363126	1.863902	2.339742
H	2.840899	2.618792	2.002447
H	3.461029	1.267997	1.566963
O	-2.892647	-1.332775	-0.803649
H	-2.501790	-1.736149	0.009403
H	-2.181869	-0.804436	-1.184480
O	-3.978100	0.866434	0.571674
H	-3.706498	0.067447	0.080543
H	-3.590617	0.745179	1.463200
O	-2.788697	0.462726	3.046197
H	-3.115423	-0.414593	3.270839
H	-1.869689	0.300679	2.757298
O	0.099970	1.946723	0.327142
H	-0.789106	2.202643	-0.031706
H	0.585299	1.581787	-0.424656
O	-1.862945	-2.417021	1.441177
H	-1.283609	-1.689492	1.716708
H	-1.250236	-3.095371	1.085933
O	-1.066645	-3.414287	-2.230006
H	-1.828289	-2.928234	-1.887834
H	-0.392068	-2.719760	-2.352257
O	-0.034051	-4.131580	0.274809
H	0.644873	-3.443327	0.365184
H	-0.387166	-3.986463	-0.626302
O	1.675952	0.490474	3.903665
H	2.311868	1.007456	3.347577
H	2.133592	-0.334850	4.090952
O	-2.301989	2.584598	-0.642478
H	-2.936589	1.979652	-0.184569
H	1.693890	-1.710377	-2.642814
H	-2.251852	2.244136	-1.541291

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449834
B1	F2	1.399107
B1	F3	1.422433
B1	F4	1.404731
O5	H47	0.963675
H6	O14	0.976871
H7	O16	0.989687
O8	H9	0.962171
O8	H12	0.979460
O10	H13	0.963731
O10	H11	0.980878
O14	H15	0.976107
O16	H17	0.984989
O18	H19	0.977930
O18	H20	0.980752
O21	H22	0.988197
O21	H23	0.964043
O24	H25	0.976400
O24	H26	0.979625
O27	H29	0.976882
O27	H28	0.962758
O30	H32	0.966397
O30	H31	0.992332
O33	H34	0.969972
O33	H35	0.980698
O36	H38	0.975893
O36	H37	0.966142
O39	H41	0.978647
O39	H40	0.970978
O42	H43	0.990401
O42	H44	0.962118
O45	H48	0.962441
O45	H46	0.989120

Solvation input


CPCM Dielectric	-0.15777479Eh
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	-1467.89904713	Eh
Nuclear Repulsion	2050.30602845	Eh
Electronic Energy	-3518.20507558	Eh
One Electron Energy	-6138.60013408	Eh
Two Electron Energy	2620.39505849	Eh
Potential Energy	-2926.65345587	Eh
Kinetic Energy	1458.75440874	Eh
Virial Ratio	2.00626880

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.40372	5.12023	1.71652
y	-2.95199	2.78398	-0.16802
z	28.22486	-28.33165	-0.10679
μ [Debye]			4.39228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89904713	Eh
Dispersion correction	-0.02300135	Eh
Final Single Point Energy	-1467.75407996	Eh
CPCM Dielectric	-0.15777479	Eh
Nuclear Repulsion	2050.30602845	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF175_orca
B	0.543407	-0.057869	-2.838914
F	0.795001	0.030424	-4.212115
F	1.306760	0.950933	-2.189305
F	-0.815393	0.205964	-2.591817
O	0.849614	-1.373003	-2.312581
H	1.218189	-1.516817	-0.507818
H	0.464912	0.089506	2.781918
O	3.569138	0.195454	0.157560
H	3.211069	0.725520	-0.561229
O	1.779858	3.890331	1.268576
H	1.123655	3.254912	0.915900
H	2.887632	-0.493913	0.299138
H	2.290967	4.150204	0.497715
O	1.536692	-1.664102	0.404098
H	0.909164	-1.179822	0.973627
O	-0.198927	-0.106389	2.074178
H	-0.121413	0.638403	1.433869
O	3.362534	1.862608	2.342749
H	2.838423	2.615909	2.004743
H	3.460261	1.267784	1.569414
O	-2.895001	-1.334814	-0.804149
H	-2.502198	-1.737224	0.008450
H	-2.184603	-0.806789	-1.186126
O	-3.972298	0.870211	0.569439
H	-3.703356	0.068943	0.080460
H	-3.583538	0.748344	1.460537
O	-2.782376	0.469694	3.043910
H	-3.114356	-0.403785	3.274342
H	-1.864050	0.302209	2.755696
O	0.099642	1.942966	0.327099
H	-0.788852	2.201883	-0.031929
H	0.581509	1.576042	-0.425604
O	-1.863132	-2.416347	1.440750
H	-1.283457	-1.689235	1.716535
H	-1.249835	-3.094898	1.086919
O	-1.061376	-3.417417	-2.229890
H	-1.824215	-2.932346	-1.889139
H	-0.388692	-2.721547	-2.352750
O	-0.033709	-4.132335	0.277909
H	0.645574	-3.444652	0.368324
H	-0.384771	-3.987114	-0.623990
O	1.676629	0.486875	3.904893
H	2.312407	1.004717	3.349143
H	2.133187	-0.340000	4.088359
O	-2.296960	2.584238	-0.647162
H	-2.931684	1.979343	-0.188463
H	1.692009	-1.706891	-2.639927
H	-2.244922	2.239674	-1.544378

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449264
B1	F2	1.398848
B1	F3	1.422104
B1	F4	1.406059
O5	H47	0.963466
H6	O14	0.977102
H7	O16	0.989926
O8	H9	0.962206
O8	H12	0.979654
O10	H13	0.960725
O10	H11	0.979153
O14	H15	0.976054
O16	H17	0.985251
O18	H19	0.977958
O18	H20	0.980517
O21	H22	0.988203
O21	H23	0.964045
O24	H25	0.976453
O24	H26	0.979817
O27	H29	0.976955
O27	H28	0.962432
O30	H32	0.966122
O30	H31	0.992653
O33	H34	0.969934
O33	H35	0.980694
O36	H38	0.975619
O36	H37	0.966089
O39	H41	0.978650
O39	H40	0.970829
O42	H43	0.990572
O42	H44	0.962199
O45	H48	0.962512
O45	H46	0.989534

Solvation input


CPCM Dielectric	-0.15782593Eh
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	-1467.89913178	Eh
Nuclear Repulsion	2050.78710267	Eh
Electronic Energy	-3518.68623445	Eh
One Electron Energy	-6139.55772247	Eh
Two Electron Energy	2620.87148802	Eh
Potential Energy	-2926.66761913	Eh
Kinetic Energy	1458.76848735	Eh
Virial Ratio	2.00625915

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.33662	5.05661	1.71999
y	-2.97947	2.79834	-0.18113
z	28.26294	-28.36894	-0.10600
μ [Debye]			4.40429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89913178	Eh
Dispersion correction	-0.02301509	Eh
Final Single Point Energy	-1467.75412849	Eh
CPCM Dielectric	-0.15782593	Eh
Nuclear Repulsion	2050.78710267	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF175_orca
B	0.534665	-0.053375	-2.842224
F	0.793943	0.035112	-4.213705
F	1.283301	0.963213	-2.187614
F	-0.829574	0.199724	-2.605297
O	0.848173	-1.363952	-2.310714
H	1.216646	-1.512961	-0.505158
H	0.465650	0.090349	2.786181
O	3.564017	0.201967	0.151148
H	3.200827	0.733197	-0.564334
O	1.775547	3.870260	1.277327
H	1.124097	3.237497	0.911821
H	2.882895	-0.487711	0.294920
H	2.283058	4.158753	0.514121
O	1.538744	-1.660922	0.405533
H	0.910973	-1.178761	0.976375
O	-0.200420	-0.103303	2.079441
H	-0.120566	0.640045	1.437189
O	3.362723	1.858519	2.347269
H	2.837034	2.611498	2.009421
H	3.460437	1.266662	1.571899
O	-2.898465	-1.338015	-0.805041
H	-2.503496	-1.739356	0.007076
H	-2.188026	-0.812175	-1.190061
O	-3.962997	0.875960	0.566136
H	-3.697957	0.071414	0.080182
H	-3.571447	0.755632	1.456519
O	-2.772607	0.481744	3.040168
H	-3.111661	-0.386556	3.279334
H	-1.854821	0.306256	2.753139
O	0.097940	1.935115	0.326050
H	-0.789682	2.198998	-0.032999
H	0.575830	1.566417	-0.428494
O	-1.863445	-2.415069	1.440483
H	-1.283338	-1.688462	1.716476
H	-1.249822	-3.094193	1.088245
O	-1.053400	-3.422384	-2.228551
H	-1.818970	-2.939899	-1.890446
H	-0.384302	-2.723505	-2.352010
O	-0.032896	-4.133265	0.283369
H	0.647736	-3.447123	0.373332
H	-0.381016	-3.988918	-0.619852
O	1.677871	0.481081	3.906826
H	2.313695	0.999876	3.351638
H	2.132503	-0.348137	4.084746
O	-2.289925	2.583418	-0.656006
H	-2.925448	1.979528	-0.195956
H	1.689075	-1.700846	-2.638252
H	-2.233991	2.232367	-1.550627

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.448586
B1	F2	1.398576
B1	F3	1.422119
B1	F4	1.407601
O5	H47	0.963273
H6	O14	0.977240
H7	O16	0.990269
O8	H9	0.962303
O8	H12	0.979925
O10	H13	0.960874
O10	H11	0.978964
O14	H15	0.975928
O16	H17	0.985612
O18	H19	0.978503
O18	H20	0.980327
O21	H22	0.988235
O21	H23	0.964091
O24	H25	0.976571
O24	H26	0.980088
O27	H29	0.977503
O27	H28	0.962342
O30	H32	0.966258
O30	H31	0.993188
O33	H34	0.969873
O33	H35	0.980721
O36	H38	0.975380
O36	H37	0.966025
O39	H41	0.978689
O39	H40	0.970641
O42	H43	0.990785
O42	H44	0.962262
O45	H48	0.962659
O45	H46	0.990060

Solvation input


CPCM Dielectric	-0.15783688Eh
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	-1467.89928986	Eh
Nuclear Repulsion	2051.61435499	Eh
Electronic Energy	-3519.51364485	Eh
One Electron Energy	-6141.23457903	Eh
Two Electron Energy	2621.72093417	Eh
Potential Energy	-2926.67139112	Eh
Kinetic Energy	1458.77210126	Eh
Virial Ratio	2.00625676

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.23501	4.96309	1.72808
y	-3.01041	2.82561	-0.18481
z	28.30088	-28.41544	-0.11456
μ [Debye]			4.42705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89928986	Eh
Dispersion correction	-0.02303588	Eh
Final Single Point Energy	-1467.75415647	Eh
CPCM Dielectric	-0.15783688	Eh
Nuclear Repulsion	2051.61435499	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF175_orca
B	0.530145	-0.050124	-2.842905
F	0.792378	0.040497	-4.213525
F	1.272812	0.970021	-2.186331
F	-0.835759	0.197494	-2.609005
O	0.847327	-1.359075	-2.310518
H	1.215375	-1.511714	-0.503892
H	0.465801	0.091862	2.788431
O	3.560302	0.206339	0.145836
H	3.193078	0.740396	-0.565538
O	1.771564	3.860815	1.285175
H	1.121564	3.227222	0.915676
H	2.880426	-0.484473	0.290656
H	2.276114	4.160461	0.523638
O	1.539292	-1.659091	0.406153
H	0.911496	-1.178444	0.977996
O	-0.201374	-0.101695	2.082481
H	-0.119854	0.639385	1.437378
O	3.363312	1.855722	2.349366
H	2.834249	2.607653	2.012312
H	3.460984	1.264949	1.573181
O	-2.900852	-1.340622	-0.805407
H	-2.504674	-1.740660	0.006752
H	-2.190429	-0.817280	-1.193927
O	-3.956526	0.879519	0.564135
H	-3.693913	0.073603	0.079105
H	-3.564094	0.760457	1.454420
O	-2.766163	0.491147	3.037302
H	-3.108768	-0.374310	3.281776
H	-1.848155	0.310706	2.752155
O	0.096712	1.930037	0.323919
H	-0.790504	2.196339	-0.035298
H	0.573435	1.560931	-0.431640
O	-1.863392	-2.414433	1.440613
H	-1.284074	-1.687340	1.716946
H	-1.249025	-3.093496	1.089486
O	-1.048554	-3.425580	-2.226611
H	-1.816642	-2.945911	-1.890351
H	-0.382202	-2.724025	-2.349673
O	-0.031904	-4.134169	0.287180
H	0.648965	-3.448422	0.377409
H	-0.378647	-3.990611	-0.616709
O	1.679621	0.476760	3.907546
H	2.316148	0.995378	3.352728
H	2.132316	-0.354088	4.082596
O	-2.286194	2.582646	-0.663442
H	-2.922063	1.980038	-0.201689
H	1.687027	-1.696402	-2.640607
H	-2.227587	2.227255	-1.556222

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.448238
B1	F2	1.398420
B1	F3	1.422441
B1	F4	1.407735
O5	H47	0.963247
H6	O14	0.977151
H7	O16	0.990430
O8	H9	0.962353
O8	H12	0.980013
O10	H13	0.961404
O10	H11	0.980036
O14	H15	0.975784
O16	H17	0.985902
O18	H19	0.979241
O18	H20	0.980314
O21	H22	0.988226
O21	H23	0.964124
O24	H25	0.976586
O24	H26	0.980197
O27	H29	0.978063
O27	H28	0.962373
O30	H32	0.966630
O30	H31	0.993532
O33	H34	0.969863
O33	H35	0.980746
O36	H38	0.975371
O36	H37	0.965977
O39	H41	0.978701
O39	H40	0.970553
O42	H43	0.990936
O42	H44	0.962228
O45	H48	0.962701
O45	H46	0.990294

Solvation input


CPCM Dielectric	-0.15780223Eh
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	-1467.89942325	Eh
Nuclear Repulsion	2052.19097779	Eh
Electronic Energy	-3520.09040104	Eh
One Electron Energy	-6142.39060226	Eh
Two Electron Energy	2622.30020123	Eh
Potential Energy	-2926.66629085	Eh
Kinetic Energy	1458.76686760	Eh
Virial Ratio	2.00626046

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.19140	4.91645	1.72505
y	-3.04387	2.84879	-0.19508
z	28.30900	-28.42813	-0.11912
μ [Debye]			4.42306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89942325	Eh
Dispersion correction	-0.02305006	Eh
Final Single Point Energy	-1467.75417219	Eh
CPCM Dielectric	-0.15780223	Eh
Nuclear Repulsion	2052.19097779	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF175_orca
B	0.530145	-0.050124	-2.842905
F	0.792378	0.040497	-4.213525
F	1.272812	0.970021	-2.186331
F	-0.835759	0.197494	-2.609005
O	0.847327	-1.359075	-2.310518
H	1.215375	-1.511714	-0.503892
H	0.465801	0.091862	2.788431
O	3.560302	0.206339	0.145836
H	3.193078	0.740396	-0.565538
O	1.771564	3.860815	1.285175
H	1.121564	3.227222	0.915676
H	2.880426	-0.484473	0.290656
H	2.276114	4.160461	0.523638
O	1.539292	-1.659091	0.406153
H	0.911496	-1.178444	0.977996
O	-0.201374	-0.101695	2.082481
H	-0.119854	0.639385	1.437378
O	3.363312	1.855722	2.349366
H	2.834249	2.607653	2.012312
H	3.460984	1.264949	1.573181
O	-2.900852	-1.340622	-0.805407
H	-2.504674	-1.740660	0.006752
H	-2.190429	-0.817280	-1.193927
O	-3.956526	0.879519	0.564135
H	-3.693913	0.073603	0.079105
H	-3.564094	0.760457	1.454420
O	-2.766163	0.491147	3.037302
H	-3.108768	-0.374310	3.281776
H	-1.848155	0.310706	2.752155
O	0.096712	1.930037	0.323919
H	-0.790504	2.196339	-0.035298
H	0.573435	1.560931	-0.431640
O	-1.863392	-2.414433	1.440613
H	-1.284074	-1.687340	1.716946
H	-1.249025	-3.093496	1.089486
O	-1.048554	-3.425580	-2.226611
H	-1.816642	-2.945911	-1.890351
H	-0.382202	-2.724025	-2.349673
O	-0.031904	-4.134169	0.287180
H	0.648965	-3.448422	0.377409
H	-0.378647	-3.990611	-0.616709
O	1.679621	0.476760	3.907546
H	2.316148	0.995378	3.352728
H	2.132316	-0.354088	4.082596
O	-2.286194	2.582646	-0.663442
H	-2.922063	1.980038	-0.201689
H	1.687027	-1.696402	-2.640607
H	-2.227587	2.227255	-1.556222

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.448238
B1	F2	1.398420
B1	F3	1.422441
B1	F4	1.407735
O5	H47	0.963247
H6	O14	0.977151
H7	O16	0.990430
O8	H9	0.962353
O8	H12	0.980013
O10	H13	0.961404
O10	H11	0.980036
O14	H15	0.975784
O16	H17	0.985902
O18	H19	0.979241
O18	H20	0.980314
O21	H22	0.988226
O21	H23	0.964124
O24	H25	0.976586
O24	H26	0.980197
O27	H29	0.978063
O27	H28	0.962373
O30	H32	0.966630
O30	H31	0.993532
O33	H34	0.969863
O33	H35	0.980746
O36	H38	0.975371
O36	H37	0.965977
O39	H41	0.978701
O39	H40	0.970553
O42	H43	0.990936
O42	H44	0.962228
O45	H48	0.962701
O45	H46	0.990294

Solvation input


CPCM Dielectric	-0.15780327Eh
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	-1467.89944122	Eh
Nuclear Repulsion	2052.19097779	Eh
Electronic Energy	-3520.09041900	Eh
One Electron Energy	-6142.39184760	Eh
Two Electron Energy	2622.30142860	Eh
Potential Energy	-2926.66753105	Eh
Kinetic Energy	1458.76808983	Eh
Virial Ratio	2.00625963

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.19140	4.91661	1.72521
y	-3.04387	2.84848	-0.19540
z	28.30900	-28.42835	-0.11935
μ [Debye]			4.42358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89944122	Eh
Dispersion correction	-0.02305006	Eh
Final Single Point Energy	-1467.75419016	Eh
CPCM Dielectric	-0.15780327	Eh
Nuclear Repulsion	2052.19097779	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/water CONF175_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496653
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H29BF3O15
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