/15H2O/14H2OBF3OH/gas CONF7

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF7_orca
B	0.459886	0.898649	-1.526780
F	1.078154	0.041011	-2.460909
F	1.127769	2.120992	-1.477382
F	-0.868126	1.148383	-2.007281
O	0.421354	0.309918	-0.205307
H	-3.723140	1.896769	-0.404810
H	3.485647	-1.729448	-0.048602
O	-0.465660	-2.746543	-2.452463
H	0.069586	-2.084913	-2.900052
O	0.595915	2.579555	3.168726
H	-0.156270	2.375435	2.585423
H	-0.074329	-2.782312	-1.554950
H	0.414412	2.067480	3.960905
O	-2.997384	2.529113	-0.232883
H	-2.392144	2.424145	-0.973653
O	3.114282	-2.159206	0.755481
H	3.081537	-1.450394	1.405114
O	-0.104713	-0.525648	3.541959
H	0.739823	-0.389256	3.093023
H	-0.721669	0.027811	3.046500
O	-2.529737	-1.110283	-1.748971
H	-1.917949	-1.813423	-2.062685
H	-2.025039	-0.297205	-1.889416
O	3.917716	-0.738961	-1.425370
H	3.102688	-0.638623	-1.927021
H	4.068126	0.150710	-1.046512
O	-1.377573	1.288789	1.538171
H	-2.014515	1.840375	1.022507
H	-0.731419	0.971750	0.863670
O	0.517851	-2.341835	0.059071
H	1.466222	-2.418802	0.324745
H	-0.036679	-2.633265	0.823968
O	-2.984117	-1.107133	0.949259
H	-2.500264	-0.317494	1.239132
H	-2.734175	-1.215244	0.003813
O	2.208323	0.687971	1.833344
H	1.618050	0.580925	1.056733
H	1.838447	1.452845	2.313704
O	-1.095971	-2.857278	2.145564
H	-1.893467	-2.416945	1.800965
H	-0.745459	-2.229341	2.797272
O	3.932874	1.751214	-0.203644
H	3.198218	2.139655	-0.690302
H	3.522594	1.454047	0.625401
O	-4.854223	0.467817	-0.632316
H	-4.540693	-0.070570	0.110714
H	0.380410	-0.680242	-0.184482
H	-4.500492	-0.011427	-1.389742

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	F3	1.393783
B1	O5	1.447197
B1	F2	1.410814
B1	F4	1.434177
O5	H47	0.991225
H6	O14	0.977824
H7	O16	0.984456
O8	H12	0.979770
O8	H9	0.961550
O10	H13	0.960579
O10	H11	0.973494
O14	H15	0.962327
O16	H17	0.962034
O18	H20	0.965625
O18	H19	0.966120
O21	H22	0.983416
O21	H23	0.967234
O24	H26	0.978607
O24	H25	0.962285
O27	H29	0.986398
O27	H28	0.987852
O30	H32	0.988687
O30	H31	0.987884
O33	H34	0.970397
O33	H35	0.983884
O36	H37	0.981329
O36	H38	0.976005
O39	H41	0.970509
O39	H40	0.973982
O42	H44	0.971573
O42	H43	0.963038
O45	H46	0.969668
O45	H48	0.963584

Total SCF energy

	Value	Units
Total Energy	-1467.79590485	Eh
Nuclear Repulsion	2122.23578533	Eh
Electronic Energy	-3590.03169018	Eh
One Electron Energy	-6284.32090613	Eh
Two Electron Energy	2694.28921595	Eh
Potential Energy	-2926.61450860	Eh
Kinetic Energy	1458.81860375	Eh
Virial Ratio	2.00615382

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.06304	4.58220	-0.48084
y	-9.47113	10.03485	0.56372
z	18.30504	-17.94195	0.36309
μ [Debye]			2.09729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79590485	Eh
Dispersion correction	-0.02485894	Eh
Final Single Point Energy	-1467.64320163	Eh
Nuclear Repulsion	2122.23578533	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF7_orca
B	0.459868	0.899755	-1.527529
F	1.078526	0.041490	-2.461585
F	1.128443	2.122286	-1.478823
F	-0.868610	1.148757	-2.007736
O	0.421361	0.311467	-0.205325
H	-3.724372	1.897953	-0.404892
H	3.486141	-1.728395	-0.047688
O	-0.465538	-2.746935	-2.450600
H	0.069658	-2.085606	-2.898553
O	0.595488	2.580901	3.171432
H	-0.152962	2.373648	2.584524
H	-0.072957	-2.782662	-1.553801
H	0.413184	2.066614	3.961810
O	-2.998178	2.529317	-0.231135
H	-2.392327	2.425479	-0.971994
O	3.113476	-2.158441	0.755737
H	3.080573	-1.449740	1.405675
O	-0.104667	-0.525560	3.541971
H	0.739505	-0.390665	3.091915
H	-0.721869	0.026468	3.045265
O	-2.527902	-1.111120	-1.747993
H	-1.917884	-1.813609	-2.066737
H	-2.025412	-0.297336	-1.892325
O	3.917025	-0.740057	-1.426883
H	3.101020	-0.638128	-1.926773
H	4.068114	0.148256	-1.045011
O	-1.378341	1.289275	1.538786
H	-2.012157	1.844624	1.023277
H	-0.732190	0.970699	0.864722
O	0.518021	-2.341084	0.060335
H	1.466427	-2.419151	0.324854
H	-0.036247	-2.634249	0.824780
O	-2.986259	-1.104670	0.948049
H	-2.494268	-0.320492	1.239563
H	-2.733653	-1.216290	0.003628
O	2.208340	0.689316	1.834407
H	1.619323	0.578702	1.057319
H	1.836232	1.454958	2.311966
O	-1.096400	-2.857083	2.145604
H	-1.893436	-2.416561	1.800286
H	-0.746787	-2.229888	2.798253
O	3.932939	1.751204	-0.205568
H	3.197343	2.139461	-0.691236
H	3.523589	1.452677	0.623535
O	-4.852504	0.468415	-0.630842
H	-4.541784	-0.075514	0.109029
H	0.381089	-0.678665	-0.182645
H	-4.504324	-0.010272	-1.391457

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	F3	1.394255
B1	O5	1.447684
B1	F2	1.411318
B1	F4	1.434383
O5	H47	0.991210
H6	O14	0.977839
H7	O16	0.984536
O8	H12	0.979615
O8	H9	0.961485
O10	H13	0.960429
O10	H11	0.973443
O14	H15	0.962658
O16	H17	0.962164
O18	H20	0.965603
O18	H19	0.966113
O21	H22	0.983469
O21	H23	0.967250
O24	H26	0.978649
O24	H25	0.962364
O27	H29	0.986592
O27	H28	0.987869
O30	H32	0.988704
O30	H31	0.987694
O33	H34	0.970552
O33	H35	0.983971
O36	H37	0.981347
O36	H38	0.976081
O39	H41	0.970337
O39	H40	0.973946
O42	H44	0.971647
O42	H43	0.963181
O45	H46	0.969440
O45	H48	0.963798

Total SCF energy

	Value	Units
Total Energy	-1467.79584570	Eh
Nuclear Repulsion	2122.07468085	Eh
Electronic Energy	-3589.87052655	Eh
One Electron Energy	-6284.00329570	Eh
Two Electron Energy	2694.13276915	Eh
Potential Energy	-2926.60964730	Eh
Kinetic Energy	1458.81380161	Eh
Virial Ratio	2.00615709

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.06066	4.58012	-0.48054
y	-9.49534	10.04107	0.54573
z	18.30027	-17.94871	0.35156
μ [Debye]			2.05294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.7958457	Eh
Dispersion correction	-0.02485601	Eh
Final Single Point Energy	-1467.64318835	Eh
Nuclear Repulsion	2122.07468085	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF7_orca
B	0.459702	0.900059	-1.528214
F	1.078401	0.041764	-2.462435
F	1.128532	2.122602	-1.479528
F	-0.868844	1.149045	-2.008187
O	0.421394	0.311610	-0.205938
H	-3.724232	1.897439	-0.402660
H	3.485328	-1.728703	-0.047559
O	-0.464651	-2.747236	-2.450798
H	0.070801	-2.085437	-2.897708
O	0.596004	2.580002	3.170972
H	-0.154132	2.374483	2.585717
H	-0.073770	-2.782394	-1.553219
H	0.413597	2.066764	3.962011
O	-2.998374	2.529776	-0.230412
H	-2.392876	2.425249	-0.971478
O	3.113476	-2.158112	0.756596
H	3.080674	-1.448831	1.405923
O	-0.105028	-0.526348	3.541140
H	0.739552	-0.390219	3.092224
H	-0.721757	0.027278	3.045638
O	-2.528489	-1.111767	-1.749925
H	-1.916649	-1.814470	-2.064695
H	-2.025670	-0.297861	-1.892402
O	3.916571	-0.740586	-1.426405
H	3.100985	-0.639131	-1.927113
H	4.068193	0.148556	-1.046822
O	-1.377036	1.289412	1.538994
H	-2.014416	1.841625	1.024349
H	-0.731967	0.971411	0.863669
O	0.518325	-2.340981	0.060911
H	1.466650	-2.418920	0.325605
H	-0.036158	-2.634293	0.825120
O	-2.984359	-1.106005	0.947277
H	-2.497485	-0.318286	1.237858
H	-2.733426	-1.215391	0.002117
O	2.208016	0.688405	1.834053
H	1.618566	0.580756	1.056988
H	1.837512	1.453700	2.313514
O	-1.096320	-2.857650	2.145746
H	-1.893769	-2.417775	1.800733
H	-0.747176	-2.230524	2.798650
O	3.933067	1.750461	-0.205813
H	3.197851	2.138962	-0.691937
H	3.523451	1.453723	0.623756
O	-4.853833	0.468104	-0.630836
H	-4.538364	-0.073347	0.108891
H	0.381151	-0.678464	-0.182967
H	-4.504362	-0.008913	-1.391852

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	F3	1.394387
B1	O5	1.447810
B1	F2	1.411463
B1	F4	1.434365
O5	H47	0.991158
H6	O14	0.977952
H7	O16	0.984546
O8	H12	0.979629
O8	H9	0.961465
O10	H13	0.960431
O10	H11	0.973378
O14	H15	0.962669
O16	H17	0.962175
O18	H20	0.965598
O18	H19	0.966112
O21	H22	0.983473
O21	H23	0.967248
O24	H26	0.978594
O24	H25	0.962384
O27	H29	0.986561
O27	H28	0.987953
O30	H32	0.988685
O30	H31	0.987653
O33	H34	0.970559
O33	H35	0.984002
O36	H37	0.981259
O36	H38	0.976131
O39	H41	0.970295
O39	H40	0.973883
O42	H44	0.971609
O42	H43	0.963220
O45	H46	0.969477
O45	H48	0.963753

Total SCF energy

	Value	Units
Total Energy	-1467.79584106	Eh
Nuclear Repulsion	2122.00991640	Eh
Electronic Energy	-3589.80575746	Eh
One Electron Energy	-6283.87238246	Eh
Two Electron Energy	2694.06662500	Eh
Potential Energy	-2926.60877259	Eh
Kinetic Energy	1458.81293154	Eh
Virial Ratio	2.00615768

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.06319	4.58111	-0.48208
y	-9.48719	10.04452	0.55733
z	18.31296	-17.95446	0.35850
μ [Debye]			2.08293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79584106	Eh
Dispersion correction	-0.02485487	Eh
Final Single Point Energy	-1467.64319813	Eh
Nuclear Repulsion	2122.0099164	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF7_orca
B	0.459124	0.900354	-1.528735
F	1.077187	0.042016	-2.463329
F	1.128387	2.122627	-1.480196
F	-0.869304	1.150067	-2.008153
O	0.421199	0.311799	-0.206566
H	-3.724491	1.897477	-0.401477
H	3.484702	-1.728952	-0.047510
O	-0.463549	-2.747469	-2.450002
H	0.072204	-2.085795	-2.896874
O	0.595897	2.579271	3.170917
H	-0.155355	2.374585	2.586711
H	-0.072912	-2.782540	-1.552246
H	0.413894	2.066333	3.962326
O	-2.998801	2.529804	-0.228808
H	-2.393641	2.426132	-0.970097
O	3.113922	-2.157769	0.757433
H	3.080600	-1.447811	1.405956
O	-0.105592	-0.525995	3.541729
H	0.738867	-0.391524	3.092057
H	-0.722235	0.026669	3.044992
O	-2.528407	-1.112407	-1.751256
H	-1.915552	-1.815166	-2.064035
H	-2.025727	-0.298436	-1.893434
O	3.916222	-0.741261	-1.426393
H	3.100678	-0.640410	-1.927230
H	4.067826	0.148439	-1.048189
O	-1.377129	1.288089	1.538929
H	-2.012983	1.842401	1.024752
H	-0.729671	0.973510	0.864315
O	0.518288	-2.340800	0.062040
H	1.466578	-2.417679	0.327538
H	-0.036507	-2.633203	0.826361
O	-2.984556	-1.105921	0.945203
H	-2.497529	-0.318727	1.236709
H	-2.732320	-1.215357	0.000363
O	2.208314	0.688644	1.833608
H	1.618170	0.582197	1.056907
H	1.838116	1.452967	2.314790
O	-1.097427	-2.858733	2.146414
H	-1.894075	-2.418309	1.800364
H	-0.747085	-2.230665	2.797895
O	3.933342	1.750421	-0.206711
H	3.197859	2.137968	-0.693092
H	3.523997	1.453953	0.623003
O	-4.853633	0.468573	-0.630153
H	-4.536842	-0.073745	0.108589
H	0.380867	-0.678218	-0.183602
H	-4.506270	-0.007880	-1.392307

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	F3	1.394353
B1	O5	1.447745
B1	F2	1.411457
B1	F4	1.434196
O5	H47	0.991104
H6	O14	0.977895
H7	O16	0.984528
O8	H12	0.979690
O8	H9	0.961529
O10	H13	0.960499
O10	H11	0.973433
O14	H15	0.962536
O16	H17	0.962150
O18	H20	0.965626
O18	H19	0.966125
O21	H22	0.983510
O21	H23	0.967187
O24	H26	0.978564
O24	H25	0.962352
O27	H29	0.986542
O27	H28	0.987902
O30	H32	0.988678
O30	H31	0.987752
O33	H34	0.970487
O33	H35	0.984033
O36	H37	0.981257
O36	H38	0.976101
O39	H41	0.970380
O39	H40	0.973844
O42	H44	0.971536
O42	H43	0.963169
O45	H46	0.969642
O45	H48	0.963612

Total SCF energy

	Value	Units
Total Energy	-1467.79581783	Eh
Nuclear Repulsion	2121.94909491	Eh
Electronic Energy	-3589.74491274	Eh
One Electron Energy	-6283.74700279	Eh
Two Electron Energy	2694.00209005	Eh
Potential Energy	-2926.60957197	Eh
Kinetic Energy	1458.81375414	Eh
Virial Ratio	2.00615710

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05477	4.57589	-0.47888
y	-9.48635	10.04800	0.56165
z	18.31733	-17.95805	0.35928
μ [Debye]			2.08653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79581783	Eh
Dispersion correction	-0.0248538	Eh
Final Single Point Energy	-1467.64319707	Eh
Nuclear Repulsion	2121.94909491	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF7_orca
B	0.458698	0.901086	-1.529437
F	1.076079	0.042351	-2.464172
F	1.128563	2.123051	-1.481381
F	-0.869675	1.151377	-2.008137
O	0.421334	0.312840	-0.207155
H	-3.724888	1.897968	-0.399571
H	3.484770	-1.728830	-0.046764
O	-0.461812	-2.748105	-2.448506
H	0.073924	-2.086377	-2.895419
O	0.596140	2.578979	3.172442
H	-0.154830	2.374539	2.587750
H	-0.071330	-2.782881	-1.550651
H	0.413981	2.065147	3.963279
O	-2.999243	2.530332	-0.226855
H	-2.394494	2.427053	-0.968420
O	3.113896	-2.156880	0.758533
H	3.080615	-1.446362	1.406433
O	-0.106309	-0.526638	3.541140
H	0.738386	-0.392177	3.091957
H	-0.722525	0.026586	3.044423
O	-2.527451	-1.113601	-1.752368
H	-1.913986	-1.815729	-2.065445
H	-2.026013	-0.299069	-1.895342
O	3.915214	-0.742591	-1.427080
H	3.099467	-0.641416	-1.927476
H	4.067318	0.147039	-1.048926
O	-1.375886	1.288771	1.539371
H	-2.013742	1.841434	1.025981
H	-0.730449	0.972894	0.863459
O	0.518409	-2.339792	0.063551
H	1.466660	-2.416701	0.329439
H	-0.036746	-2.632720	0.827361
O	-2.984118	-1.105421	0.943110
H	-2.496128	-0.318798	1.234488
H	-2.731955	-1.215627	-0.001734
O	2.208526	0.689155	1.833704
H	1.618750	0.582739	1.056746
H	1.838064	1.453301	2.314894
O	-1.098378	-2.859466	2.146750
H	-1.894949	-2.419432	1.800153
H	-0.748710	-2.231256	2.798503
O	3.933362	1.750051	-0.208617
H	3.197466	2.137177	-0.694644
H	3.524732	1.453923	0.621518
O	-4.853369	0.469290	-0.628707
H	-4.534436	-0.074801	0.108032
H	0.380853	-0.677087	-0.183779
H	-4.509155	-0.005824	-1.393000

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	F3	1.394355
B1	O5	1.447708
B1	F2	1.411494
B1	F4	1.434006
O5	H47	0.991030
H6	O14	0.977894
H7	O16	0.984519
O8	H12	0.979709
O8	H9	0.961576
O10	H13	0.960535
O10	H11	0.973456
O14	H15	0.962448
O16	H17	0.962142
O18	H20	0.965664
O18	H19	0.966103
O21	H22	0.983535
O21	H23	0.967132
O24	H26	0.978559
O24	H25	0.962328
O27	H29	0.986521
O27	H28	0.987859
O30	H32	0.988640
O30	H31	0.987822
O33	H34	0.970470
O33	H35	0.984105
O36	H37	0.981236
O36	H38	0.976066
O39	H41	0.970411
O39	H40	0.973799
O42	H44	0.971491
O42	H43	0.963136
O45	H46	0.969813
O45	H48	0.963515

Total SCF energy

	Value	Units
Total Energy	-1467.79579618	Eh
Nuclear Repulsion	2121.90016026	Eh
Electronic Energy	-3589.69595644	Eh
One Electron Energy	-6283.65094572	Eh
Two Electron Energy	2693.95498927	Eh
Potential Energy	-2926.60995875	Eh
Kinetic Energy	1458.81416257	Eh
Virial Ratio	2.00615680

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05410	4.57151	-0.48260
y	-9.49596	10.05366	0.55770
z	18.31944	-17.96371	0.35573
μ [Debye]			2.08128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79579618	Eh
Dispersion correction	-0.02485248	Eh
Final Single Point Energy	-1467.64319809	Eh
Nuclear Repulsion	2121.90016026	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF7_orca
B	0.458698	0.901086	-1.529437
F	1.076079	0.042351	-2.464172
F	1.128563	2.123051	-1.481381
F	-0.869675	1.151377	-2.008137
O	0.421334	0.312840	-0.207155
H	-3.724888	1.897968	-0.399571
H	3.484770	-1.728830	-0.046764
O	-0.461812	-2.748105	-2.448506
H	0.073924	-2.086377	-2.895419
O	0.596140	2.578979	3.172442
H	-0.154830	2.374539	2.587750
H	-0.071330	-2.782881	-1.550651
H	0.413981	2.065147	3.963279
O	-2.999243	2.530332	-0.226855
H	-2.394494	2.427053	-0.968420
O	3.113896	-2.156880	0.758533
H	3.080615	-1.446362	1.406433
O	-0.106309	-0.526638	3.541140
H	0.738386	-0.392177	3.091957
H	-0.722525	0.026586	3.044423
O	-2.527451	-1.113601	-1.752368
H	-1.913986	-1.815729	-2.065445
H	-2.026013	-0.299069	-1.895342
O	3.915214	-0.742591	-1.427080
H	3.099467	-0.641416	-1.927476
H	4.067318	0.147039	-1.048926
O	-1.375886	1.288771	1.539371
H	-2.013742	1.841434	1.025981
H	-0.730449	0.972894	0.863459
O	0.518409	-2.339792	0.063551
H	1.466660	-2.416701	0.329439
H	-0.036746	-2.632720	0.827361
O	-2.984118	-1.105421	0.943110
H	-2.496128	-0.318798	1.234488
H	-2.731955	-1.215627	-0.001734
O	2.208526	0.689155	1.833704
H	1.618750	0.582739	1.056746
H	1.838064	1.453301	2.314894
O	-1.098378	-2.859466	2.146750
H	-1.894949	-2.419432	1.800153
H	-0.748710	-2.231256	2.798503
O	3.933362	1.750051	-0.208617
H	3.197466	2.137177	-0.694644
H	3.524732	1.453923	0.621518
O	-4.853369	0.469290	-0.628707
H	-4.534436	-0.074801	0.108032
H	0.380853	-0.677087	-0.183779
H	-4.509155	-0.005824	-1.393000

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	F3	1.394355
B1	O5	1.447708
B1	F2	1.411494
B1	F4	1.434006
O5	H47	0.991030
H6	O14	0.977894
H7	O16	0.984519
O8	H12	0.979709
O8	H9	0.961576
O10	H13	0.960535
O10	H11	0.973456
O14	H15	0.962448
O16	H17	0.962142
O18	H20	0.965664
O18	H19	0.966103
O21	H22	0.983535
O21	H23	0.967132
O24	H26	0.978559
O24	H25	0.962328
O27	H29	0.986521
O27	H28	0.987859
O30	H32	0.988640
O30	H31	0.987822
O33	H34	0.970470
O33	H35	0.984105
O36	H37	0.981236
O36	H38	0.976066
O39	H41	0.970411
O39	H40	0.973799
O42	H44	0.971491
O42	H43	0.963136
O45	H46	0.969813
O45	H48	0.963515

Total SCF energy

	Value	Units
Total Energy	-1467.79579472	Eh
Nuclear Repulsion	2121.90016026	Eh
Electronic Energy	-3589.69595499	Eh
One Electron Energy	-6283.65085010	Eh
Two Electron Energy	2693.95489512	Eh
Potential Energy	-2926.60985661	Eh
Kinetic Energy	1458.81406189	Eh
Virial Ratio	2.00615687

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05410	4.57152	-0.48258
y	-9.49596	10.05370	0.55774
z	18.31944	-17.96368	0.35576
μ [Debye]			2.08137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79579472	Eh
Dispersion correction	-0.02485248	Eh
Final Single Point Energy	-1467.64319664	Eh
Nuclear Repulsion	2121.90016026	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/gas CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496639
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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results