/15H2O/14H2OBF3OH/gas CONF25

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF25_orca
B	-0.322764	1.645121	0.110247
F	0.789412	2.465627	-0.189335
F	-0.903128	2.097889	1.318087
F	-1.266650	1.846835	-0.940510
O	0.016486	0.259942	0.252906
H	1.474781	2.739961	-2.245820
H	1.918142	-2.070115	2.069825
O	-1.385800	-3.620231	-0.481799
H	-1.379945	-3.220801	0.398070
O	1.330726	-0.845096	-1.681220
H	2.236749	-0.436557	-1.714948
H	-1.734318	-2.912995	-1.045801
H	1.416426	-1.812188	-1.444328
O	1.881904	2.488259	-3.080761
H	1.251139	1.872384	-3.474751
O	1.616364	-2.985905	1.928944
H	0.680526	-2.950969	2.147643
O	3.577390	0.549599	-1.768198
H	3.697774	0.919648	-0.872546
H	3.208896	1.276252	-2.296808
O	-0.353468	0.381654	-3.436335
H	0.284131	-0.154335	-2.916683
H	-0.720239	0.999636	-2.795496
O	-3.767991	1.641923	0.785795
H	-2.963843	1.883293	1.259443
H	-3.505109	1.764553	-0.130685
O	-1.329957	-1.643784	1.835674
H	-2.288939	-1.500849	1.680532
H	-0.884968	-1.010026	1.243155
O	1.385421	-3.336288	-0.853141
H	1.616581	-3.277738	0.093791
H	0.441337	-3.583159	-0.841970
O	-2.296405	-1.148611	-1.666905
H	-1.789518	-0.612609	-1.047619
H	-1.923740	-0.903162	-2.524079
O	1.967132	-0.206969	2.203894
H	1.419178	-0.008202	2.984400
H	1.342222	-0.039513	1.471742
O	-0.310596	0.233537	3.824026
H	-0.747551	-0.502771	3.365830
H	-0.567837	1.004043	3.309433
O	3.569605	1.710161	0.807601
H	3.234761	1.033676	1.418475
H	2.795183	2.253683	0.635742
O	-3.902052	-1.121255	1.038246
H	-3.871250	-1.394259	0.115912
H	0.534453	-0.138874	-0.508646
H	-3.956069	-0.146221	1.004482

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	1.433235
B1	F4	1.426779
B1	F3	1.414461
B1	F2	1.414183
O5	H47	1.003646
H6	O14	0.962408
H7	O16	0.974468
O8	H9	0.966306
O8	H12	0.969405
O10	H11	0.994444
O10	H13	0.999364
O14	H15	0.965606
O16	H17	0.961687
O18	H19	0.976535
O18	H20	0.971206
O21	H22	0.981761
O21	H23	0.962859
O24	H25	0.963979
O24	H26	0.961291
O27	H29	0.975061
O27	H28	0.981909
O30	H32	0.975892
O30	H31	0.976495
O33	H34	0.963197
O33	H35	0.966370
O36	H38	0.977037
O36	H37	0.974141
O39	H41	0.961592
O39	H40	0.971094
O42	H44	0.961603
O42	H43	0.971040
O45	H48	0.977113
O45	H46	0.962382

Total SCF energy

	Value	Units
Total Energy	-1467.78436529	Eh
Nuclear Repulsion	2127.27808132	Eh
Electronic Energy	-3595.06244660	Eh
One Electron Energy	-6293.99797973	Eh
Two Electron Energy	2698.93553312	Eh
Potential Energy	-2926.62052640	Eh
Kinetic Energy	1458.83616111	Eh
Virial Ratio	2.00613380

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.44843	-4.05480	-1.60636
y	-17.99328	19.10123	1.10795
z	-0.84322	0.95060	0.10737
μ [Debye]			4.96756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78436529	Eh
Dispersion correction	-0.02470858	Eh
Final Single Point Energy	-1467.63766445	Eh
Nuclear Repulsion	2127.27808132	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF25_orca
B	-0.322473	1.646119	0.109619
F	0.791380	2.465342	-0.187643
F	-0.903998	2.097811	1.317201
F	-1.264122	1.850436	-0.942576
O	0.014604	0.259725	0.251402
H	1.475035	2.739905	-2.247276
H	1.917538	-2.069312	2.066935
O	-1.385702	-3.618357	-0.481688
H	-1.381392	-3.220650	0.398556
O	1.331541	-0.845309	-1.681508
H	2.237379	-0.436288	-1.716225
H	-1.736586	-2.911328	-1.044349
H	1.418071	-1.811995	-1.443525
O	1.882283	2.487926	-3.081818
H	1.251242	1.872246	-3.475923
O	1.616902	-2.985790	1.929360
H	0.681129	-2.951166	2.148169
O	3.578201	0.549103	-1.768269
H	3.698011	0.918907	-0.872423
H	3.208644	1.275353	-2.296685
O	-0.351672	0.385165	-3.437369
H	0.281692	-0.154731	-2.916615
H	-0.720826	1.000312	-2.795314
O	-3.770606	1.640239	0.782887
H	-2.968092	1.885276	1.258072
H	-3.507057	1.764998	-0.133116
O	-1.330063	-1.643967	1.838943
H	-2.288813	-1.501845	1.680299
H	-0.884101	-1.011433	1.245804
O	1.384981	-3.336393	-0.853725
H	1.617549	-3.278865	0.092924
H	0.441508	-3.583932	-0.841505
O	-2.297230	-1.147280	-1.665345
H	-1.790181	-0.612183	-1.045683
H	-1.923021	-0.902654	-2.522065
O	1.968161	-0.204350	2.203359
H	1.417217	-0.010685	2.983419
H	1.343059	-0.042179	1.470730
O	-0.311191	0.233153	3.826005
H	-0.744739	-0.503367	3.365293
H	-0.567409	1.003531	3.310719
O	3.570613	1.711004	0.809328
H	3.235295	1.033862	1.419054
H	2.796061	2.254292	0.637150
O	-3.901904	-1.122500	1.038619
H	-3.871121	-1.397069	0.117806
H	0.533627	-0.139282	-0.509449
H	-3.954853	-0.147429	1.003373

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	1.433810
B1	F4	1.426731
B1	F3	1.414373
B1	F2	1.414270
O5	H47	1.003736
H6	O14	0.962187
H7	O16	0.974290
O8	H9	0.965929
O8	H12	0.969328
O10	H11	0.994508
O10	H13	0.999302
O14	H15	0.965709
O16	H17	0.961638
O18	H19	0.976550
O18	H20	0.971203
O21	H22	0.981745
O21	H23	0.962764
O24	H25	0.964299
O24	H26	0.961293
O27	H29	0.975087
O27	H28	0.982124
O30	H32	0.975483
O30	H31	0.976495
O33	H34	0.963020
O33	H35	0.966356
O36	H38	0.976625
O36	H37	0.974443
O39	H41	0.961587
O39	H40	0.970918
O42	H44	0.961633
O42	H43	0.970940
O45	H48	0.977143
O45	H46	0.961370

Total SCF energy

	Value	Units
Total Energy	-1467.78423586	Eh
Nuclear Repulsion	2126.96279315	Eh
Electronic Energy	-3594.74702901	Eh
One Electron Energy	-6293.35811427	Eh
Two Electron Energy	2698.61108527	Eh
Potential Energy	-2926.62156385	Eh
Kinetic Energy	1458.83732799	Eh
Virial Ratio	2.00613290

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.43603	-4.05250	-1.61648
y	-18.01647	19.10890	1.09242
z	-0.84116	0.94552	0.10437
μ [Debye]			4.96613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78423586	Eh
Dispersion correction	-0.02470213	Eh
Final Single Point Energy	-1467.63766589	Eh
Nuclear Repulsion	2126.96279315	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF25_orca
B	-0.322037	1.647261	0.108651
F	0.794427	2.464287	-0.185260
F	-0.905211	2.097519	1.315796
F	-1.260514	1.855475	-0.945493
O	0.011465	0.259083	0.248841
H	1.475660	2.740277	-2.249270
H	1.917974	-2.070145	2.066196
O	-1.387197	-3.616523	-0.481032
H	-1.382274	-3.220273	0.399513
O	1.332126	-0.845845	-1.681930
H	2.237984	-0.436650	-1.716404
H	-1.737595	-2.908461	-1.042639
H	1.418680	-1.812489	-1.444183
O	1.883743	2.487880	-3.083076
H	1.252407	1.872832	-3.477919
O	1.617036	-2.986263	1.928792
H	0.681687	-2.951767	2.149267
O	3.578563	0.548420	-1.768330
H	3.698688	0.918351	-0.872629
H	3.208747	1.274513	-2.296816
O	-0.358587	0.381786	-3.435825
H	0.283801	-0.150720	-2.918777
H	-0.719555	1.002828	-2.794838
O	-3.774538	1.638343	0.778372
H	-2.973765	1.886570	1.255264
H	-3.509859	1.764221	-0.137175
O	-1.329465	-1.645048	1.841793
H	-2.288349	-1.501672	1.683512
H	-0.884054	-1.012552	1.248316
O	1.384703	-3.337240	-0.854831
H	1.618367	-3.280600	0.091464
H	0.441201	-3.583450	-0.841914
O	-2.297228	-1.145002	-1.663195
H	-1.790592	-0.610798	-1.042527
H	-1.921830	-0.900140	-2.519311
O	1.967998	-0.204888	2.201957
H	1.417074	-0.009333	2.981856
H	1.344709	-0.039454	1.469183
O	-0.308881	0.230475	3.826004
H	-0.746074	-0.504206	3.366042
H	-0.566796	1.002328	3.313720
O	3.571982	1.710961	0.811586
H	3.235334	1.034623	1.421390
H	2.798217	2.255424	0.639433
O	-3.900204	-1.124347	1.039487
H	-3.871751	-1.401809	0.120238
H	0.532136	-0.139794	-0.510947
H	-3.953801	-0.149337	1.001602

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	1.434543
B1	F4	1.426644
B1	F3	1.414222
B1	F2	1.414357
O5	H47	1.003733
H6	O14	0.962013
H7	O16	0.974020
O8	H9	0.965607
O8	H12	0.969295
O10	H11	0.994589
O10	H13	0.999208
O14	H15	0.965800
O16	H17	0.961601
O18	H19	0.976504
O18	H20	0.971222
O21	H22	0.981613
O21	H23	0.962733
O24	H25	0.964510
O24	H26	0.961315
O27	H29	0.975016
O27	H28	0.982379
O30	H32	0.975183
O30	H31	0.976361
O33	H34	0.962955
O33	H35	0.966341
O36	H38	0.976123
O36	H37	0.974680
O39	H41	0.961620
O39	H40	0.970803
O42	H44	0.961659
O42	H43	0.970889
O45	H48	0.977217
O45	H46	0.960632

Total SCF energy

	Value	Units
Total Energy	-1467.78412232	Eh
Nuclear Repulsion	2126.73497277	Eh
Electronic Energy	-3594.51909510	Eh
One Electron Energy	-6292.92346196	Eh
Two Electron Energy	2698.40436686	Eh
Potential Energy	-2926.62210898	Eh
Kinetic Energy	1458.83798666	Eh
Virial Ratio	2.00613237

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.43258	-4.04088	-1.60830
y	-18.00954	19.12202	1.11248
z	-0.83049	0.93851	0.10802
μ [Debye]			4.97824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78412232	Eh
Dispersion correction	-0.02469418	Eh
Final Single Point Energy	-1467.63767225	Eh
Nuclear Repulsion	2126.73497277	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF25_orca
B	-0.321439	1.647943	0.107923
F	0.797007	2.463023	-0.184136
F	-0.905280	2.097758	1.314774
F	-1.258041	1.859008	-0.947172
O	0.009351	0.258787	0.247022
H	1.476069	2.740421	-2.250351
H	1.918797	-2.071054	2.067040
O	-1.389074	-3.615881	-0.480481
H	-1.382038	-3.220121	0.400337
O	1.332498	-0.845942	-1.682473
H	2.238604	-0.437280	-1.715064
H	-1.736855	-2.906163	-1.041760
H	1.417885	-1.812945	-1.445827
O	1.883789	2.486751	-3.084055
H	1.251436	1.872635	-3.478606
O	1.617314	-2.986745	1.928351
H	0.682123	-2.952311	2.149578
O	3.578623	0.548432	-1.768200
H	3.699338	0.918322	-0.872653
H	3.209480	1.274831	-2.296714
O	-0.354990	0.386564	-3.437204
H	0.281307	-0.151660	-2.918849
H	-0.720534	1.003057	-2.794336
O	-3.776969	1.637854	0.775011
H	-2.976558	1.885945	1.252239
H	-3.511495	1.761941	-0.140570
O	-1.328948	-1.644863	1.843846
H	-2.288049	-1.501776	1.686379
H	-0.884721	-1.012894	1.249016
O	1.384743	-3.338048	-0.855598
H	1.618023	-3.281213	0.090645
H	0.440588	-3.582169	-0.843063
O	-2.297994	-1.143547	-1.660475
H	-1.790299	-0.609909	-1.040013
H	-1.922887	-0.899053	-2.516849
O	1.967423	-0.205663	2.201031
H	1.417146	-0.007807	2.980786
H	1.345272	-0.037375	1.468047
O	-0.306711	0.228814	3.825553
H	-0.747170	-0.505186	3.367300
H	-0.566795	1.001359	3.315401
O	3.573121	1.710939	0.812994
H	3.235637	1.035050	1.422939
H	2.799906	2.256184	0.640908
O	-3.898816	-1.125220	1.040733
H	-3.871878	-1.405504	0.121966
H	0.530614	-0.140031	-0.512276
H	-3.954011	-0.150399	1.000147

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	1.434756
B1	F4	1.426533
B1	F3	1.414105
B1	F2	1.414417
O5	H47	1.003646
H6	O14	0.962105
H7	O16	0.973970
O8	H9	0.965669
O8	H12	0.969374
O10	H11	0.994532
O10	H13	0.999193
O14	H15	0.965753
O16	H17	0.961618
O18	H19	0.976420
O18	H20	0.971210
O21	H22	0.981453
O21	H23	0.962790
O24	H25	0.964341
O24	H26	0.961334
O27	H29	0.974959
O27	H28	0.982418
O30	H32	0.975285
O30	H31	0.976230
O33	H34	0.963066
O33	H35	0.966364
O36	H38	0.976042
O36	H37	0.974664
O39	H41	0.961626
O39	H40	0.970956
O42	H44	0.961648
O42	H43	0.970955
O45	H48	0.977226
O45	H46	0.960946

Total SCF energy

	Value	Units
Total Energy	-1467.78407558	Eh
Nuclear Repulsion	2126.60988439	Eh
Electronic Energy	-3594.39395997	Eh
One Electron Energy	-6292.68117570	Eh
Two Electron Energy	2698.28721573	Eh
Potential Energy	-2926.62119835	Eh
Kinetic Energy	1458.83712277	Eh
Virial Ratio	2.00613293

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.41184	-4.03389	-1.62205
y	-18.01974	19.12620	1.10646
z	-0.81933	0.93578	0.11644
μ [Debye]			4.99957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78407558	Eh
Dispersion correction	-0.02469103	Eh
Final Single Point Energy	-1467.63767531	Eh
Nuclear Repulsion	2126.60988439	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF25_orca
B	-0.320698	1.648563	0.107016
F	0.799996	2.461267	-0.183154
F	-0.905088	2.098587	1.313378
F	-1.255636	1.862422	-0.948773
O	0.007122	0.258927	0.245344
H	1.476623	2.740514	-2.250643
H	1.919513	-2.070916	2.066868
O	-1.390629	-3.614809	-0.480319
H	-1.381910	-3.220355	0.401516
O	1.331952	-0.845929	-1.683270
H	2.237992	-0.437255	-1.715000
H	-1.737264	-2.903447	-1.040458
H	1.417169	-1.812962	-1.447132
O	1.883946	2.486862	-3.084819
H	1.251670	1.872580	-3.478935
O	1.618364	-2.986997	1.928357
H	0.683030	-2.952823	2.149192
O	3.578446	0.548987	-1.767165
H	3.699513	0.919094	-0.871923
H	3.209680	1.275334	-2.296029
O	-0.357503	0.385952	-3.436603
H	0.281181	-0.151070	-2.920158
H	-0.719968	1.004367	-2.793559
O	-3.778281	1.637015	0.770320
H	-2.977881	1.884445	1.246992
H	-3.512584	1.757912	-0.145623
O	-1.328858	-1.643481	1.846547
H	-2.287978	-1.502712	1.688316
H	-0.885439	-1.012538	1.250016
O	1.384369	-3.339044	-0.856315
H	1.616757	-3.280984	0.090045
H	0.439677	-3.582324	-0.844262
O	-2.297591	-1.141010	-1.657597
H	-1.788759	-0.608410	-1.036685
H	-1.923601	-0.895572	-2.514195
O	1.967092	-0.203725	2.200721
H	1.414769	-0.009560	2.979737
H	1.344273	-0.040682	1.466723
O	-0.306356	0.229036	3.826840
H	-0.743452	-0.507087	3.367945
H	-0.567456	1.000473	3.315685
O	3.575196	1.712142	0.814880
H	3.237153	1.034802	1.423133
H	2.801779	2.256743	0.641938
O	-3.898527	-1.125989	1.043240
H	-3.871275	-1.409960	0.124423
H	0.529404	-0.139727	-0.513103
H	-3.955400	-0.151531	0.998866

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	1.434465
B1	F4	1.426371
B1	F3	1.413981
B1	F2	1.414440
O5	H47	1.003467
H6	O14	0.962341
H7	O16	0.974208
O8	H9	0.966076
O8	H12	0.969509
O10	H11	0.994449
O10	H13	0.999088
O14	H15	0.965631
O16	H17	0.961658
O18	H19	0.976266
O18	H20	0.971219
O21	H22	0.981339
O21	H23	0.962976
O24	H25	0.963887
O24	H26	0.961334
O27	H29	0.974966
O27	H28	0.982224
O30	H32	0.975589
O30	H31	0.976203
O33	H34	0.963382
O33	H35	0.966369
O36	H38	0.976340
O36	H37	0.974488
O39	H41	0.961544
O39	H40	0.971347
O42	H44	0.961599
O42	H43	0.971100
O45	H48	0.977124
O45	H46	0.962085

Total SCF energy

	Value	Units
Total Energy	-1467.78406454	Eh
Nuclear Repulsion	2126.50406763	Eh
Electronic Energy	-3594.28813217	Eh
One Electron Energy	-6292.45872423	Eh
Two Electron Energy	2698.17059206	Eh
Potential Energy	-2926.61589736	Eh
Kinetic Energy	1458.83183282	Eh
Virial Ratio	2.00613658

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.40168	-4.02212	-1.62044
y	-18.04013	19.13381	1.09368
z	-0.81980	0.92934	0.10955
μ [Debye]			4.97697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78406454	Eh
Dispersion correction	-0.0246912	Eh
Final Single Point Energy	-1467.63768127	Eh
Nuclear Repulsion	2126.50406763	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF25_orca
B	-0.319528	1.649355	0.105561
F	0.804173	2.458993	-0.182013
F	-0.905180	2.099400	1.311089
F	-1.251657	1.867110	-0.951714
O	0.004033	0.258643	0.242686
H	1.477001	2.740769	-2.251160
H	1.920360	-2.071528	2.065431
O	-1.391716	-3.611991	-0.480161
H	-1.383442	-3.220319	0.402941
O	1.331680	-0.846003	-1.684720
H	2.237243	-0.436541	-1.716544
H	-1.739706	-2.899477	-1.038110
H	1.418031	-1.812496	-1.447913
O	1.884131	2.487023	-3.085413
H	1.251723	1.872883	-3.479471
O	1.619022	-2.987656	1.927444
H	0.684030	-2.953426	2.149684
O	3.578519	0.549648	-1.765715
H	3.699913	0.919961	-0.870695
H	3.209457	1.275609	-2.294858
O	-0.358859	0.387722	-3.436740
H	0.278640	-0.151464	-2.921178
H	-0.719952	1.006045	-2.792777
O	-3.779609	1.632823	0.762129
H	-2.980697	1.884468	1.239100
H	-3.514113	1.753090	-0.153902
O	-1.328439	-1.643584	1.848839
H	-2.287711	-1.501723	1.692583
H	-0.885736	-1.011845	1.252662
O	1.382767	-3.339816	-0.857648
H	1.616223	-3.282083	0.088522
H	0.438484	-3.584333	-0.844619
O	-2.297299	-1.136926	-1.652573
H	-1.786458	-0.605963	-1.031748
H	-1.924392	-0.891226	-2.509592
O	1.965947	-0.203827	2.199679
H	1.412940	-0.008920	2.978106
H	1.343991	-0.040929	1.465005
O	-0.304639	0.227325	3.827328
H	-0.741900	-0.508668	3.368124
H	-0.567350	0.999261	3.317733
O	3.577923	1.712464	0.817359
H	3.238546	1.035037	1.424763
H	2.805240	2.258112	0.644483
O	-3.899088	-1.129274	1.046276
H	-3.870057	-1.415449	0.128141
H	0.527683	-0.139747	-0.514720
H	-3.955664	-0.154986	0.999153

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	1.434425
B1	F4	1.426223
B1	F3	1.413799
B1	F2	1.414538
O5	H47	1.003288
H6	O14	0.962351
H7	O16	0.974236
O8	H9	0.966098
O8	H12	0.969577
O10	H11	0.994342
O10	H13	0.998821
O14	H15	0.965603
O16	H17	0.961651
O18	H19	0.976181
O18	H20	0.971194
O21	H22	0.981290
O21	H23	0.963016
O24	H25	0.963892
O24	H26	0.961283
O27	H29	0.974940
O27	H28	0.982213
O30	H32	0.975515
O30	H31	0.976254
O33	H34	0.963485
O33	H35	0.966390
O36	H38	0.976274
O36	H37	0.974553
O39	H41	0.961556
O39	H40	0.971469
O42	H44	0.961591
O42	H43	0.971094
O45	H48	0.977066
O45	H46	0.962139

Total SCF energy

	Value	Units
Total Energy	-1467.78406757	Eh
Nuclear Repulsion	2126.51412545	Eh
Electronic Energy	-3594.29819302	Eh
One Electron Energy	-6292.48633590	Eh
Two Electron Energy	2698.18814288	Eh
Potential Energy	-2926.61639221	Eh
Kinetic Energy	1458.83232464	Eh
Virial Ratio	2.00613624

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.38223	-4.00549	-1.62326
y	-18.04908	19.14197	1.09289
z	-0.80200	0.91921	0.11721
μ [Debye]			4.98293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78406757	Eh
Dispersion correction	-0.02469186	Eh
Final Single Point Energy	-1467.63768501	Eh
Nuclear Repulsion	2126.51412545	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF25_orca
B	-0.317171	1.651043	0.102603
F	0.811819	2.455464	-0.179970
F	-0.905322	2.101020	1.306605
F	-1.243812	1.876061	-0.957751
O	-0.001398	0.258154	0.237862
H	1.477198	2.741536	-2.251766
H	1.921283	-2.072532	2.062518
O	-1.396271	-3.608031	-0.479259
H	-1.385129	-3.219157	0.404677
O	1.331247	-0.846149	-1.687578
H	2.236656	-0.436608	-1.716470
H	-1.740844	-2.891808	-1.034745
H	1.417014	-1.812457	-1.451305
O	1.884478	2.487692	-3.085718
H	1.251762	1.874146	-3.480279
O	1.620397	-2.988828	1.925749
H	0.685889	-2.954838	2.149829
O	3.578324	0.551133	-1.763409
H	3.700406	0.920603	-0.868120
H	3.209191	1.277259	-2.292140
O	-0.363280	0.389510	-3.436862
H	0.275388	-0.150343	-2.923560
H	-0.720159	1.009219	-2.791933
O	-3.781168	1.624721	0.745930
H	-2.984057	1.883817	1.222436
H	-3.516207	1.740778	-0.170757
O	-1.327491	-1.640626	1.856691
H	-2.287219	-1.503073	1.698517
H	-0.886372	-1.012234	1.255804
O	1.379724	-3.341624	-0.859988
H	1.614552	-3.284274	0.085852
H	0.435114	-3.583992	-0.845796
O	-2.297920	-1.128037	-1.641935
H	-1.781385	-0.601916	-1.021612
H	-1.926027	-0.883383	-2.499729
O	1.964170	-0.204267	2.197057
H	1.410040	-0.008959	2.975026
H	1.343883	-0.040291	1.461819
O	-0.300903	0.224878	3.828019
H	-0.740289	-0.510356	3.369748
H	-0.567267	0.997759	3.321659
O	3.583311	1.712700	0.821955
H	3.241491	1.035164	1.427645
H	2.812123	2.260713	0.649834
O	-3.900972	-1.135589	1.052654
H	-3.867791	-1.425839	0.136661
H	0.524285	-0.140217	-0.517892
H	-3.956821	-0.161602	0.999443

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	1.434624
B1	F4	1.426060
B1	F3	1.413514
B1	F2	1.414765
O5	H47	1.003098
H6	O14	0.962180
H7	O16	0.974082
O8	H9	0.965759
O8	H12	0.969676
O10	H11	0.994145
O10	H13	0.998465
O14	H15	0.965633
O16	H17	0.961599
O18	H19	0.976194
O18	H20	0.971120
O21	H22	0.981232
O21	H23	0.962982
O24	H25	0.964145
O24	H26	0.961243
O27	H29	0.974950
O27	H28	0.982353
O30	H32	0.975311
O30	H31	0.976241
O33	H34	0.963542
O33	H35	0.966422
O36	H38	0.975817
O36	H37	0.974906
O39	H41	0.961611
O39	H40	0.971412
O42	H44	0.961600
O42	H43	0.970956
O45	H48	0.977037
O45	H46	0.961452

Total SCF energy

	Value	Units
Total Energy	-1467.78403088	Eh
Nuclear Repulsion	2126.48917299	Eh
Electronic Energy	-3594.27320387	Eh
One Electron Energy	-6292.43292498	Eh
Two Electron Energy	2698.15972111	Eh
Potential Energy	-2926.61867762	Eh
Kinetic Energy	1458.83464674	Eh
Virial Ratio	2.00613461

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.35245	-3.97113	-1.61868
y	-18.07268	19.16080	1.08812
z	-0.77552	0.89771	0.12219
μ [Debye]			4.96729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78403088	Eh
Dispersion correction	-0.02469491	Eh
Final Single Point Energy	-1467.6376862	Eh
Nuclear Repulsion	2126.48917299	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF25_orca
B	-0.317171	1.651043	0.102603
F	0.811819	2.455464	-0.179970
F	-0.905322	2.101020	1.306605
F	-1.243812	1.876061	-0.957751
O	-0.001398	0.258154	0.237862
H	1.477198	2.741536	-2.251766
H	1.921283	-2.072532	2.062518
O	-1.396271	-3.608031	-0.479259
H	-1.385129	-3.219157	0.404677
O	1.331247	-0.846149	-1.687578
H	2.236656	-0.436608	-1.716470
H	-1.740844	-2.891808	-1.034745
H	1.417014	-1.812457	-1.451305
O	1.884478	2.487692	-3.085718
H	1.251762	1.874146	-3.480279
O	1.620397	-2.988828	1.925749
H	0.685889	-2.954838	2.149829
O	3.578324	0.551133	-1.763409
H	3.700406	0.920603	-0.868120
H	3.209191	1.277259	-2.292140
O	-0.363280	0.389510	-3.436862
H	0.275388	-0.150343	-2.923560
H	-0.720159	1.009219	-2.791933
O	-3.781168	1.624721	0.745930
H	-2.984057	1.883817	1.222436
H	-3.516207	1.740778	-0.170757
O	-1.327491	-1.640626	1.856691
H	-2.287219	-1.503073	1.698517
H	-0.886372	-1.012234	1.255804
O	1.379724	-3.341624	-0.859988
H	1.614552	-3.284274	0.085852
H	0.435114	-3.583992	-0.845796
O	-2.297920	-1.128037	-1.641935
H	-1.781385	-0.601916	-1.021612
H	-1.926027	-0.883383	-2.499729
O	1.964170	-0.204267	2.197057
H	1.410040	-0.008959	2.975026
H	1.343883	-0.040291	1.461819
O	-0.300903	0.224878	3.828019
H	-0.740289	-0.510356	3.369748
H	-0.567267	0.997759	3.321659
O	3.583311	1.712700	0.821955
H	3.241491	1.035164	1.427645
H	2.812123	2.260713	0.649834
O	-3.900972	-1.135589	1.052654
H	-3.867791	-1.425839	0.136661
H	0.524285	-0.140217	-0.517892
H	-3.956821	-0.161602	0.999443

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	1.434624
B1	F4	1.426060
B1	F3	1.413514
B1	F2	1.414765
O5	H47	1.003098
H6	O14	0.962180
H7	O16	0.974082
O8	H9	0.965759
O8	H12	0.969676
O10	H11	0.994145
O10	H13	0.998465
O14	H15	0.965633
O16	H17	0.961599
O18	H19	0.976194
O18	H20	0.971120
O21	H22	0.981232
O21	H23	0.962982
O24	H25	0.964145
O24	H26	0.961243
O27	H29	0.974950
O27	H28	0.982353
O30	H32	0.975311
O30	H31	0.976241
O33	H34	0.963542
O33	H35	0.966422
O36	H38	0.975817
O36	H37	0.974906
O39	H41	0.961611
O39	H40	0.971412
O42	H44	0.961600
O42	H43	0.970956
O45	H48	0.977037
O45	H46	0.961452

Total SCF energy

	Value	Units
Total Energy	-1467.78402327	Eh
Nuclear Repulsion	2126.48917299	Eh
Electronic Energy	-3594.27319626	Eh
One Electron Energy	-6292.43211963	Eh
Two Electron Energy	2698.15892336	Eh
Potential Energy	-2926.61821807	Eh
Kinetic Energy	1458.83419480	Eh
Virial Ratio	2.00613492

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.35245	-3.97117	-1.61872
y	-18.07268	19.16064	1.08796
z	-0.77552	0.89763	0.12211
μ [Debye]			4.96714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.78402327	Eh
Dispersion correction	-0.02469491	Eh
Final Single Point Energy	-1467.6376786	Eh
Nuclear Repulsion	2126.48917299	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/gas CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496627
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 )
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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges