/15H2O/14H2OBF3OH/water CONF55

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF55_orca
B	0.331546	0.934813	-1.522032
F	0.988118	0.159581	-2.503258
F	0.908121	2.214786	-1.491690
F	-1.021293	1.087983	-1.938712
O	0.426084	0.341598	-0.215133
H	-3.672842	2.063516	-0.075003
H	3.442317	-1.710065	0.069375
O	-0.108046	-2.993082	-2.474305
H	0.404090	-2.357552	-2.984344
O	0.837439	2.698157	3.021903
H	0.051789	2.346679	2.553729
H	0.195670	-2.853768	-1.549350
H	0.752085	2.351180	3.915399
O	-2.994889	2.742828	0.136131
H	-2.440189	2.768340	-0.650659
O	3.166036	-2.202213	0.875196
H	3.056014	-1.511245	1.537753
O	-0.250463	-0.593060	3.523758
H	0.656629	-0.496602	3.212936
H	-0.734159	0.084506	3.024236
O	-2.416339	-1.564024	-2.151012
H	-1.610484	-2.111765	-2.285574
H	-2.113721	-0.660904	-2.303863
O	3.768485	-0.773814	-1.383683
H	2.900649	-0.713652	-1.797906
H	3.914224	0.125995	-1.019914
O	-1.214063	1.397932	1.683486
H	-1.901993	1.906928	1.194776
H	-0.637902	1.015061	0.985103
O	0.575904	-2.350702	0.041842
H	1.497519	-2.392900	0.382736
H	-0.022068	-2.577854	0.793096
O	-2.958055	-1.183163	0.463149
H	-2.362349	-0.469379	0.721016
H	-2.704875	-1.393584	-0.469681
O	2.427165	0.804625	1.764906
H	1.773293	0.554422	1.087357
H	1.967923	1.507862	2.270601
O	-1.168263	-2.775505	2.060781
H	-1.906173	-2.368666	1.575123
H	-0.845684	-2.055900	2.641064
O	4.004440	1.741470	-0.260131
H	3.361078	2.220637	-0.792110
H	3.502197	1.482500	0.543244
O	-4.790382	0.757308	-0.454481
H	-4.263069	0.022813	-0.086911
H	0.394872	-0.642712	-0.195582
H	-4.681350	0.668636	-1.406911

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	F2	1.412401
B1	F3	1.404169
B1	O5	1.438342
B1	F4	1.423818
O5	H47	0.984999
H6	O14	0.982681
H7	O16	0.983813
O8	H12	0.983460
O8	H9	0.962456
O10	H13	0.962296
O10	H11	0.979780
O14	H15	0.963006
O16	H17	0.963599
O18	H20	0.970865
O18	H19	0.963707
O21	H23	0.964659
O21	H22	0.983631
O24	H25	0.963504
O24	H26	0.981440
O27	H28	0.985476
O27	H29	0.983001
O30	H31	0.983546
O30	H32	0.986687
O33	H34	0.964805
O33	H35	0.989216
O36	H37	0.974281
O36	H38	0.980394
O39	H41	0.979090
O39	H40	0.972570
O42	H44	0.982204
O42	H43	0.962558
O45	H46	0.976038
O45	H48	0.962743

Solvation input


CPCM Dielectric	-0.14968036Eh
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	-1467.89597110	Eh
Nuclear Repulsion	2100.95663665	Eh
Electronic Energy	-3568.85260775	Eh
One Electron Energy	-6240.47307064	Eh
Two Electron Energy	2671.62046289	Eh
Potential Energy	-2926.63448934	Eh
Kinetic Energy	1458.73851824	Eh
Virial Ratio	2.00627765

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.47227	2.57483	-0.89744
y	-9.37544	10.36810	0.99266
z	17.82023	-17.30846	0.51177
μ [Debye]			3.64168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.8959711	Eh
Dispersion correction	-0.02421114	Eh
Final Single Point Energy	-1467.7528395	Eh
CPCM Dielectric	-0.14968036	Eh
Nuclear Repulsion	2100.95663665	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF55_orca
B	0.335702	0.934233	-1.518785
F	0.996312	0.158625	-2.498360
F	0.912725	2.213971	-1.486697
F	-1.015834	1.087157	-1.941246
O	0.426561	0.340302	-0.211871
H	-3.675016	2.062937	-0.075396
H	3.441221	-1.711268	0.066757
O	-0.107342	-2.992791	-2.474789
H	0.403586	-2.355486	-2.984040
O	0.835813	2.699068	3.020908
H	0.049593	2.347532	2.553779
H	0.195108	-2.852452	-1.549602
H	0.749820	2.351626	3.914229
O	-2.995465	2.741804	0.132403
H	-2.442541	2.765111	-0.655328
O	3.164937	-2.201022	0.874301
H	3.054843	-1.508595	1.535299
O	-0.250556	-0.593573	3.523500
H	0.656091	-0.497222	3.211598
H	-0.733717	0.084023	3.023780
O	-2.413431	-1.561125	-2.148285
H	-1.608434	-2.107972	-2.291124
H	-2.112377	-0.657701	-2.301285
O	3.768204	-0.775080	-1.386532
H	2.900440	-0.713431	-1.800683
H	3.915045	0.124200	-1.021905
O	-1.216121	1.396400	1.686303
H	-1.903686	1.905035	1.196645
H	-0.637376	1.018138	0.987990
O	0.575781	-2.351608	0.042670
H	1.498127	-2.393641	0.382784
H	-0.022121	-2.580715	0.793504
O	-2.958003	-1.181508	0.465354
H	-2.364584	-0.465630	0.724176
H	-2.701479	-1.391290	-0.466396
O	2.426506	0.806451	1.763492
H	1.771381	0.555576	1.087212
H	1.966959	1.508288	2.270988
O	-1.168309	-2.776686	2.060390
H	-1.907179	-2.370230	1.575827
H	-0.846262	-2.056255	2.640112
O	4.004752	1.740253	-0.264253
H	3.357766	2.217151	-0.794046
H	3.504946	1.482656	0.540956
O	-4.792199	0.757373	-0.453652
H	-4.265721	0.021908	-0.086396
H	0.394482	-0.644033	-0.191871
H	-4.683913	0.667541	-1.406011

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	F2	1.413344
B1	F3	1.404178
B1	O5	1.438414
B1	F4	1.424257
O5	H47	0.985061
H6	O14	0.982767
H7	O16	0.984032
O8	H12	0.983434
O8	H9	0.962570
O10	H13	0.962358
O10	H11	0.979760
O14	H15	0.962698
O16	H17	0.963584
O18	H20	0.970722
O18	H19	0.963626
O21	H23	0.964478
O21	H22	0.983598
O24	H25	0.963502
O24	H26	0.981438
O27	H28	0.985505
O27	H29	0.982685
O30	H31	0.983954
O30	H32	0.986777
O33	H34	0.965203
O33	H35	0.988924
O36	H37	0.974414
O36	H38	0.980465
O39	H41	0.979190
O39	H40	0.972593
O42	H44	0.982102
O42	H43	0.962654
O45	H46	0.976199
O45	H48	0.962696

Solvation input


CPCM Dielectric	-0.14955754Eh
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	-1467.89612818	Eh
Nuclear Repulsion	2101.17516706	Eh
Electronic Energy	-3569.07129524	Eh
One Electron Energy	-6240.91644083	Eh
Two Electron Energy	2671.84514559	Eh
Potential Energy	-2926.63126854	Eh
Kinetic Energy	1458.73514037	Eh
Virial Ratio	2.00628009

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.53174	2.61599	-0.91574
y	-9.36571	10.36357	0.99787
z	17.79423	-17.28398	0.51025
μ [Debye]			3.67875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89612818	Eh
Dispersion correction	-0.02421737	Eh
Final Single Point Energy	-1467.75288504	Eh
CPCM Dielectric	-0.14955754	Eh
Nuclear Repulsion	2101.17516706	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF55_orca
B	0.349078	0.931129	-1.505573
F	1.016025	0.152251	-2.482708
F	0.932653	2.207698	-1.467615
F	-0.998379	1.089911	-1.942621
O	0.426259	0.332933	-0.199733
H	-3.682677	2.056972	-0.086703
H	3.438889	-1.707862	0.059214
O	-0.106147	-2.987668	-2.478389
H	0.405258	-2.348408	-2.985213
O	0.830206	2.703732	3.019240
H	0.043329	2.352266	2.553349
H	0.195683	-2.848313	-1.552892
H	0.740748	2.352855	3.911094
O	-3.001686	2.735031	0.119645
H	-2.449062	2.758411	-0.667415
O	3.160173	-2.196476	0.867117
H	3.049913	-1.504730	1.528846
O	-0.251898	-0.596648	3.521258
H	0.653964	-0.498652	3.208045
H	-0.733339	0.082130	3.021966
O	-2.404422	-1.547194	-2.145033
H	-1.602091	-2.097771	-2.287524
H	-2.098475	-0.645661	-2.296296
O	3.770574	-0.779950	-1.397440
H	2.902823	-0.718624	-1.811739
H	3.916795	0.119731	-1.033771
O	-1.222674	1.395727	1.696348
H	-1.908440	1.900982	1.201052
H	-0.643847	1.016069	1.000185
O	0.574092	-2.356911	0.044731
H	1.498639	-2.395019	0.382898
H	-0.023514	-2.589639	0.795134
O	-2.952214	-1.171261	0.470897
H	-2.366866	-0.451951	0.742231
H	-2.677449	-1.372631	-0.456906
O	2.421289	0.809666	1.761874
H	1.767309	0.561307	1.082752
H	1.962751	1.514176	2.266849
O	-1.170229	-2.782049	2.058994
H	-1.908216	-2.372354	1.575719
H	-0.847026	-2.060739	2.637463
O	4.005843	1.733578	-0.275217
H	3.354201	2.207441	-0.802784
H	3.505010	1.480450	0.530229
O	-4.802340	0.753913	-0.450374
H	-4.273004	0.019647	-0.083779
H	0.381628	-0.651500	-0.179272
H	-4.694086	0.662074	-1.402473

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	F2	1.416426
B1	F3	1.404147
B1	O5	1.438407
B1	F4	1.425434
O5	H47	0.985657
H6	O14	0.982900
H7	O16	0.984446
O8	H12	0.983395
O8	H9	0.962839
O10	H13	0.962560
O10	H11	0.979672
O14	H15	0.961979
O16	H17	0.963616
O18	H20	0.970473
O18	H19	0.963479
O21	H23	0.963974
O21	H22	0.983450
O24	H25	0.963533
O24	H26	0.981357
O27	H28	0.985330
O27	H29	0.981745
O30	H31	0.985188
O30	H32	0.987117
O33	H34	0.966262
O33	H35	0.988364
O36	H37	0.974976
O36	H38	0.980608
O39	H41	0.979477
O39	H40	0.972640
O42	H44	0.981657
O42	H43	0.963073
O45	H46	0.976594
O45	H48	0.962624

Solvation input


CPCM Dielectric	-0.14947068Eh
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	-1467.89659229	Eh
Nuclear Repulsion	2102.19831027	Eh
Electronic Energy	-3570.09490256	Eh
One Electron Energy	-6242.93041157	Eh
Two Electron Energy	2672.83550901	Eh
Potential Energy	-2926.62249271	Eh
Kinetic Energy	1458.72590041	Eh
Virial Ratio	2.00628678

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.69470	2.75519	-0.93952
y	-9.32356	10.34339	1.01983
z	17.68909	-17.17661	0.51249
μ [Debye]			3.75755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89659229	Eh
Dispersion correction	-0.02425478	Eh
Final Single Point Energy	-1467.75296927	Eh
CPCM Dielectric	-0.14947068	Eh
Nuclear Repulsion	2102.19831027	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF55_orca
B	0.352485	0.929612	-1.501805
F	1.022858	0.151370	-2.477208
F	0.935036	2.206261	-1.460221
F	-0.993010	1.088556	-1.943929
O	0.424746	0.330866	-0.196567
H	-3.684643	2.054676	-0.087726
H	3.437451	-1.708065	0.056083
O	-0.105102	-2.984918	-2.479967
H	0.408378	-2.345950	-2.984862
O	0.827998	2.705218	3.019151
H	0.041078	2.353216	2.553539
H	0.196083	-2.848650	-1.553776
H	0.739750	2.353703	3.910881
O	-3.003603	2.733475	0.116131
H	-2.449682	2.752849	-0.670491
O	3.158195	-2.195222	0.864522
H	3.048956	-1.502412	1.525292
O	-0.251890	-0.597980	3.520578
H	0.653385	-0.498603	3.205594
H	-0.735836	0.080878	3.023266
O	-2.399807	-1.539528	-2.142266
H	-1.599607	-2.093094	-2.285392
H	-2.090975	-0.638804	-2.294134
O	3.772034	-0.782205	-1.400040
H	2.904224	-0.719465	-1.814248
H	3.919202	0.117218	-1.035895
O	-1.226262	1.396091	1.696617
H	-1.910610	1.901899	1.200582
H	-0.646288	1.016313	1.001241
O	0.572684	-2.358885	0.044918
H	1.497381	-2.394633	0.382626
H	-0.024147	-2.591872	0.795802
O	-2.950947	-1.167552	0.475866
H	-2.366616	-0.447197	0.744907
H	-2.679815	-1.369740	-0.452820
O	2.420167	0.811538	1.759623
H	1.764473	0.560744	1.082725
H	1.961381	1.515003	2.265580
O	-1.171060	-2.783514	2.059330
H	-1.907023	-2.371499	1.574852
H	-0.846371	-2.063155	2.637997
O	4.006226	1.732402	-0.279173
H	3.352942	2.203884	-0.806864
H	3.507087	1.478968	0.527179
O	-4.805173	0.751706	-0.449741
H	-4.273472	0.019552	-0.082690
H	0.381012	-0.653710	-0.177508
H	-4.698220	0.658729	-1.401988

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	F2	1.416500
B1	F3	1.403897
B1	O5	1.437833
B1	F4	1.425164
O5	H47	0.985731
H6	O14	0.982925
H7	O16	0.984317
O8	H12	0.983418
O8	H9	0.962736
O10	H13	0.962566
O10	H11	0.979767
O14	H15	0.962278
O16	H17	0.963606
O18	H20	0.970758
O18	H19	0.963646
O21	H23	0.964233
O21	H22	0.983484
O24	H25	0.963638
O24	H26	0.981439
O27	H28	0.985000
O27	H29	0.981911
O30	H31	0.985083
O30	H32	0.987075
O33	H34	0.965783
O33	H35	0.988357
O36	H37	0.975204
O36	H38	0.980480
O39	H41	0.979385
O39	H40	0.972685
O42	H44	0.981617
O42	H43	0.963085
O45	H46	0.976464
O45	H48	0.962735

Solvation input


CPCM Dielectric	-0.14934479Eh
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	-1467.89686008	Eh
Nuclear Repulsion	2102.70305119	Eh
Electronic Energy	-3570.59991127	Eh
One Electron Energy	-6243.93775200	Eh
Two Electron Energy	2673.33784072	Eh
Potential Energy	-2926.62494667	Eh
Kinetic Energy	1458.72808659	Eh
Virial Ratio	2.00628546

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.73152	2.79313	-0.93839
y	-9.31846	10.33173	1.01326
z	17.65343	-17.14434	0.50910
μ [Debye]			3.74124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89686008	Eh
Dispersion correction	-0.02426823	Eh
Final Single Point Energy	-1467.75305749	Eh
CPCM Dielectric	-0.14934479	Eh
Nuclear Repulsion	2102.70305119	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF55_orca
B	0.355815	0.927051	-1.496470
F	1.026878	0.148619	-2.470112
F	0.938816	2.202881	-1.451325
F	-0.987243	1.088688	-1.942326
O	0.422863	0.327905	-0.192418
H	-3.687505	2.051250	-0.090436
H	3.435385	-1.708177	0.051427
O	-0.100446	-2.982596	-2.481923
H	0.412799	-2.343300	-2.986258
O	0.825136	2.706622	3.019483
H	0.037870	2.355768	2.553461
H	0.199702	-2.847415	-1.555323
H	0.737881	2.355962	3.911583
O	-3.005843	2.729615	0.112342
H	-2.451708	2.746982	-0.674896
O	3.155756	-2.193688	0.860430
H	3.046386	-1.499069	1.519260
O	-0.251996	-0.599124	3.519748
H	0.652564	-0.499826	3.201825
H	-0.739701	0.078834	3.024301
O	-2.388289	-1.527170	-2.133857
H	-1.590283	-2.081602	-2.285497
H	-2.080102	-0.625851	-2.286736
O	3.776170	-0.786690	-1.403205
H	2.908402	-0.723289	-1.817737
H	3.923405	0.113020	-1.039631
O	-1.231145	1.397667	1.693972
H	-1.916371	1.901488	1.198115
H	-0.648742	1.018926	0.999423
O	0.570599	-2.360686	0.044325
H	1.495000	-2.395557	0.381538
H	-0.025328	-2.594646	0.795400
O	-2.952612	-1.163729	0.483062
H	-2.372898	-0.442540	0.757575
H	-2.679384	-1.362349	-0.445908
O	2.418619	0.811743	1.757273
H	1.763123	0.561549	1.079595
H	1.960207	1.515182	2.263020
O	-1.171791	-2.784206	2.059357
H	-1.907970	-2.371438	1.575510
H	-0.846850	-2.065367	2.639341
O	4.006575	1.728775	-0.283482
H	3.355550	2.200329	-0.813580
H	3.507334	1.476592	0.523206
O	-4.809613	0.747810	-0.449582
H	-4.277960	0.017077	-0.080527
H	0.379749	-0.656848	-0.176548
H	-4.703737	0.652936	-1.401926

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	F2	1.415719
B1	F3	1.403449
B1	O5	1.436671
B1	F4	1.424331
O5	H47	0.985824
H6	O14	0.982833
H7	O16	0.984073
O8	H12	0.983336
O8	H9	0.962535
O10	H13	0.962506
O10	H11	0.979828
O14	H15	0.962866
O16	H17	0.963594
O18	H20	0.971057
O18	H19	0.963931
O21	H23	0.964742
O21	H22	0.983465
O24	H25	0.963783
O24	H26	0.981500
O27	H28	0.984502
O27	H29	0.982363
O30	H31	0.984604
O30	H32	0.986904
O33	H34	0.965163
O33	H35	0.988478
O36	H37	0.975459
O36	H38	0.980178
O39	H41	0.979131
O39	H40	0.972854
O42	H44	0.981623
O42	H43	0.962913
O45	H46	0.976129
O45	H48	0.962897

Solvation input


CPCM Dielectric	-0.14900661Eh
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	-1467.89714066	Eh
Nuclear Repulsion	2103.66436188	Eh
Electronic Energy	-3571.56150254	Eh
One Electron Energy	-6245.88893636	Eh
Two Electron Energy	2674.32743382	Eh
Potential Energy	-2926.63304302	Eh
Kinetic Energy	1458.73590236	Eh
Virial Ratio	2.00628026

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.77367	2.83058	-0.94309
y	-9.29498	10.31760	1.02262
z	17.59170	-17.09973	0.49197
μ [Debye]			3.75052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89714066	Eh
Dispersion correction	-0.02428758	Eh
Final Single Point Energy	-1467.75306217	Eh
CPCM Dielectric	-0.14900661	Eh
Nuclear Repulsion	2103.66436188	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF55_orca
B	0.355815	0.927051	-1.496470
F	1.026878	0.148619	-2.470112
F	0.938816	2.202881	-1.451325
F	-0.987243	1.088688	-1.942326
O	0.422863	0.327905	-0.192418
H	-3.687505	2.051250	-0.090436
H	3.435385	-1.708177	0.051427
O	-0.100446	-2.982596	-2.481923
H	0.412799	-2.343300	-2.986258
O	0.825136	2.706622	3.019483
H	0.037870	2.355768	2.553461
H	0.199702	-2.847415	-1.555323
H	0.737881	2.355962	3.911583
O	-3.005843	2.729615	0.112342
H	-2.451708	2.746982	-0.674896
O	3.155756	-2.193688	0.860430
H	3.046386	-1.499069	1.519260
O	-0.251996	-0.599124	3.519748
H	0.652564	-0.499826	3.201825
H	-0.739701	0.078834	3.024301
O	-2.388289	-1.527170	-2.133857
H	-1.590283	-2.081602	-2.285497
H	-2.080102	-0.625851	-2.286736
O	3.776170	-0.786690	-1.403205
H	2.908402	-0.723289	-1.817737
H	3.923405	0.113020	-1.039631
O	-1.231145	1.397667	1.693972
H	-1.916371	1.901488	1.198115
H	-0.648742	1.018926	0.999423
O	0.570599	-2.360686	0.044325
H	1.495000	-2.395557	0.381538
H	-0.025328	-2.594646	0.795400
O	-2.952612	-1.163729	0.483062
H	-2.372898	-0.442540	0.757575
H	-2.679384	-1.362349	-0.445908
O	2.418619	0.811743	1.757273
H	1.763123	0.561549	1.079595
H	1.960207	1.515182	2.263020
O	-1.171791	-2.784206	2.059357
H	-1.907970	-2.371438	1.575510
H	-0.846850	-2.065367	2.639341
O	4.006575	1.728775	-0.283482
H	3.355550	2.200329	-0.813580
H	3.507334	1.476592	0.523206
O	-4.809613	0.747810	-0.449582
H	-4.277960	0.017077	-0.080527
H	0.379749	-0.656848	-0.176548
H	-4.703737	0.652936	-1.401926

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	F2	1.415719
B1	F3	1.403449
B1	O5	1.436671
B1	F4	1.424331
O5	H47	0.985824
H6	O14	0.982833
H7	O16	0.984073
O8	H12	0.983336
O8	H9	0.962535
O10	H13	0.962506
O10	H11	0.979828
O14	H15	0.962866
O16	H17	0.963594
O18	H20	0.971057
O18	H19	0.963931
O21	H23	0.964742
O21	H22	0.983465
O24	H25	0.963783
O24	H26	0.981500
O27	H28	0.984502
O27	H29	0.982363
O30	H31	0.984604
O30	H32	0.986904
O33	H34	0.965163
O33	H35	0.988478
O36	H37	0.975459
O36	H38	0.980178
O39	H41	0.979131
O39	H40	0.972854
O42	H44	0.981623
O42	H43	0.962913
O45	H46	0.976129
O45	H48	0.962897

Solvation input


CPCM Dielectric	-0.14900627Eh
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	-1467.89711392	Eh
Nuclear Repulsion	2103.66436188	Eh
Electronic Energy	-3571.56147579	Eh
One Electron Energy	-6245.88681167	Eh
Two Electron Energy	2674.32533587	Eh
Potential Energy	-2926.63108448	Eh
Kinetic Energy	1458.73397056	Eh
Virial Ratio	2.00628157

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.77367	2.83078	-0.94290
y	-9.29498	10.31797	1.02299
z	17.59170	-17.09957	0.49213
μ [Debye]			3.75098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89711392	Eh
Dispersion correction	-0.02428758	Eh
Final Single Point Energy	-1467.75303543	Eh
CPCM Dielectric	-0.14900627	Eh
Nuclear Repulsion	2103.66436188	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/water CONF55_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496709
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