/9H2O/7H2O-OH-H3O-BF3/gas CONF48

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF48_orca
B	1.305084	-0.365856	1.089204
F	2.458828	0.435046	1.123782
F	0.694049	-0.210240	-0.169574
F	1.679979	-1.719730	1.233784
O	0.329436	0.031576	2.088288
H	0.712065	0.047148	2.969492
H	-0.653037	1.538252	1.549610
H	0.606567	-1.108942	-1.933381
O	-1.256437	2.146867	1.083874
H	-0.681588	2.472215	-0.243917
O	-1.943506	-1.691105	1.395285
H	-1.229664	-1.205733	1.837948
H	-2.023904	1.590798	0.848112
H	-1.483045	-2.342261	0.839365
O	0.000818	-1.436726	-2.606359
H	-0.354461	-2.234580	-2.199553
O	2.243529	2.287991	-1.109729
H	2.625114	1.778914	-1.829471
H	2.428989	1.773836	-0.308746
O	-3.012750	0.249364	0.023579
H	-2.651792	-0.548344	0.505255
H	-3.966142	0.227980	0.126118
O	-1.613512	0.743686	-2.316250
H	-2.232005	0.489612	-1.602112
H	-1.090565	-0.064965	-2.522899
O	-0.352801	2.566041	-1.224953
H	0.646343	2.459528	-1.231921
H	-0.834871	1.783377	-1.762132
O	-0.188587	-3.313789	-0.172010
H	-0.081540	-4.248433	0.016883
H	0.572560	-2.873562	0.236887

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	F3	1.407872
B1	F4	1.412241
B1	F2	1.404907
B1	O5	1.451899
O5	H6	0.960816
H7	O9	0.975404
H8	O15	0.962950
O9	H13	0.976628
H10	O26	1.038911
O11	H14	0.972150
O11	H12	0.970107
O15	H16	0.963476
O17	H19	0.969703
O17	H18	0.960622
O20	H21	0.999320
O20	H22	0.959129
O23	H24	0.978305
O23	H25	0.984933
O26	H27	1.004829
O26	H28	1.064667
O29	H30	0.959531
O29	H31	0.969712

Total SCF energy

	Value	Units
Total Energy	-1010.56391355	Eh
Nuclear Repulsion	1117.43867100	Eh
Electronic Energy	-2128.00258455	Eh
One Electron Energy	-3627.63145300	Eh
Two Electron Energy	1499.62886845	Eh
Potential Energy	-2014.94916493	Eh
Kinetic Energy	1004.38525137	Eh
Virial Ratio	2.00615169

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.84480	14.41520	-0.42960
y	1.68757	-2.90475	-1.21718
z	-7.49334	7.76005	0.26671
μ [Debye]			3.35018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56391355	Eh
Dispersion correction	-0.01382137	Eh
Final Single Point Energy	-1010.46279078	Eh
Nuclear Repulsion	1117.438671	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF48_orca
B	1.307467	-0.365050	1.087855
F	2.462440	0.434329	1.121455
F	0.696488	-0.211434	-0.170456
F	1.682596	-1.718612	1.234383
O	0.331419	0.033602	2.086153
H	0.712036	0.052671	2.967522
H	-0.654451	1.538221	1.547724
H	0.605233	-1.110785	-1.931273
O	-1.258543	2.148840	1.084561
H	-0.683896	2.474812	-0.243216
O	-1.944581	-1.691436	1.395011
H	-1.231051	-1.205660	1.837541
H	-2.026520	1.593411	0.849443
H	-1.483140	-2.341521	0.838769
O	0.000541	-1.438066	-2.605988
H	-0.354621	-2.236291	-2.200023
O	2.244031	2.286595	-1.105238
H	2.628178	1.783829	-1.827256
H	2.429103	1.767114	-0.308404
O	-3.014276	0.247598	0.022938
H	-2.653398	-0.548243	0.508596
H	-3.967692	0.226481	0.124379
O	-1.613526	0.744466	-2.316463
H	-2.232456	0.490543	-1.602869
H	-1.092621	-0.065030	-2.524228
O	-0.352650	2.566587	-1.223847
H	0.646213	2.459032	-1.228410
H	-0.833874	1.783537	-1.761036
O	-0.186648	-3.314629	-0.168249
H	-0.084926	-4.249104	0.021776
H	0.574534	-2.877134	0.243057

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	F3	1.407210
B1	F4	1.412205
B1	F2	1.405026
B1	O5	1.451961
O5	H6	0.960231
H7	O9	0.975860
H8	O15	0.963330
O9	H13	0.976509
H10	O26	1.039126
O11	H14	0.972082
O11	H12	0.970019
O15	H16	0.963385
O17	H19	0.969049
O17	H18	0.960027
O20	H21	0.999730
O20	H22	0.959030
O23	H24	0.978145
O23	H25	0.984780
O26	H27	1.004647
O26	H28	1.064573
O29	H30	0.959010
O29	H31	0.969522

Total SCF energy

	Value	Units
Total Energy	-1010.56388315	Eh
Nuclear Repulsion	1117.25774840	Eh
Electronic Energy	-2127.82163155	Eh
One Electron Energy	-3627.26751943	Eh
Two Electron Energy	1499.44588788	Eh
Potential Energy	-2014.95209263	Eh
Kinetic Energy	1004.38820948	Eh
Virial Ratio	2.00614869

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.87629	14.43582	-0.44047
y	1.68930	-2.90399	-1.21469
z	-7.47820	7.74845	0.27025
μ [Debye]			3.35529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56388315	Eh
Dispersion correction	-0.01381432	Eh
Final Single Point Energy	-1010.46281915	Eh
Nuclear Repulsion	1117.2577484	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF48_orca
B	1.314982	-0.363515	1.082664
F	2.473745	0.431580	1.112807
F	0.704715	-0.215803	-0.174578
F	1.689199	-1.716540	1.237641
O	0.338301	0.043078	2.077325
H	0.713138	0.074480	2.959882
H	-0.660765	1.538992	1.543809
H	0.598434	-1.117394	-1.924753
O	-1.265804	2.155737	1.087859
H	-0.687084	2.478788	-0.238539
O	-1.948600	-1.688990	1.393594
H	-1.234675	-1.205386	1.837188
H	-2.035649	1.603266	0.853932
H	-1.485650	-2.338476	0.837754
O	-0.002344	-1.443877	-2.604415
H	-0.356899	-2.243395	-2.201045
O	2.245196	2.281899	-1.089900
H	2.638659	1.798068	-1.818951
H	2.429931	1.747903	-0.303233
O	-3.021064	0.245733	0.023326
H	-2.654017	-0.550736	0.505546
H	-3.974573	0.216271	0.120219
O	-1.613668	0.747443	-2.315333
H	-2.232311	0.490908	-1.602871
H	-1.094995	-0.061879	-2.526790
O	-0.352056	2.568704	-1.218438
H	0.645986	2.457010	-1.219111
H	-0.833156	1.787853	-1.757812
O	-0.184393	-3.320176	-0.148323
H	-0.091291	-4.254028	0.044798
H	0.581254	-2.886065	0.257605

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	F3	1.405312
B1	F4	1.412350
B1	F2	1.405637
B1	O5	1.452093
O5	H6	0.959373
H7	O9	0.976902
H8	O15	0.964088
O9	H13	0.976016
H10	O26	1.039486
O11	H14	0.972169
O11	H12	0.969710
O15	H16	0.963144
O17	H19	0.968568
O17	H18	0.959386
O20	H21	1.000811
O20	H22	0.958872
O23	H24	0.977820
O23	H25	0.984245
O26	H27	1.004273
O26	H28	1.064006
O29	H30	0.958146
O29	H31	0.969250

Total SCF energy

	Value	Units
Total Energy	-1010.56375086	Eh
Nuclear Repulsion	1116.67979730	Eh
Electronic Energy	-2127.24354817	Eh
One Electron Energy	-3626.10683214	Eh
Two Electron Energy	1498.86328398	Eh
Potential Energy	-2014.95754440	Eh
Kinetic Energy	1004.39379354	Eh
Virial Ratio	2.00614297

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.95730	14.50172	-0.45558
y	1.69219	-2.91045	-1.21826
z	-7.43675	7.70407	0.26732
μ [Debye]			3.37510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56375086	Eh
Dispersion correction	-0.01379471	Eh
Final Single Point Energy	-1010.46285214	Eh
Nuclear Repulsion	1116.6797973	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF48_orca
B	1.316066	-0.363868	1.081576
F	2.475520	0.430815	1.109972
F	0.706003	-0.217909	-0.176056
F	1.689062	-1.716858	1.239542
O	0.340123	0.046739	2.075169
H	0.715217	0.081534	2.957846
H	-0.661445	1.538841	1.542969
H	0.596344	-1.120064	-1.922945
O	-1.266867	2.155689	1.088144
H	-0.689057	2.480209	-0.237943
O	-1.947212	-1.688573	1.391654
H	-1.234892	-1.204122	1.836719
H	-2.037420	1.603814	0.855057
H	-1.482216	-2.338884	0.838210
O	-0.003866	-1.446117	-2.602989
H	-0.359308	-2.245782	-2.200612
O	2.245135	2.282037	-1.085184
H	2.641486	1.802979	-1.816297
H	2.430174	1.745111	-0.299877
O	-3.022099	0.244569	0.021481
H	-2.657594	-0.550140	0.508157
H	-3.975884	0.216363	0.116438
O	-1.613381	0.747900	-2.315159
H	-2.233696	0.492713	-1.603555
H	-1.095968	-0.062306	-2.525523
O	-0.351777	2.568563	-1.217244
H	0.646396	2.457208	-1.215931
H	-0.831236	1.786843	-1.755861
O	-0.183005	-3.322107	-0.145590
H	-0.093489	-4.255406	0.053996
H	0.581038	-2.887370	0.262722

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	F3	1.405389
B1	F4	1.412325
B1	F2	1.405938
B1	O5	1.451995
O5	H6	0.959700
H7	O9	0.976680
H8	O15	0.963858
O9	H13	0.976037
H10	O26	1.039517
O11	H14	0.972330
O11	H12	0.969626
O15	H16	0.963177
O17	H19	0.969142
O17	H18	0.959748
O20	H21	1.000640
O20	H22	0.958915
O23	H24	0.977902
O23	H25	0.984075
O26	H27	1.004366
O26	H28	1.063520
O29	H30	0.958590
O29	H31	0.969266

Total SCF energy

	Value	Units
Total Energy	-1010.56380099	Eh
Nuclear Repulsion	1116.68988252	Eh
Electronic Energy	-2127.25368351	Eh
One Electron Energy	-3626.13199157	Eh
Two Electron Energy	1498.87830807	Eh
Potential Energy	-2014.95360264	Eh
Kinetic Energy	1004.38980166	Eh
Virial Ratio	2.00614702

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.97308	14.51071	-0.46237
y	1.70469	-2.91660	-1.21191
z	-7.41175	7.69310	0.28135
μ [Debye]			3.37369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56380099	Eh
Dispersion correction	-0.01379334	Eh
Final Single Point Energy	-1010.46286423	Eh
Nuclear Repulsion	1116.68988252	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF48_orca
B	1.316449	-0.364335	1.080521
F	2.477636	0.429156	1.105090
F	0.706952	-0.222431	-0.178663
F	1.685689	-1.717496	1.244269
O	0.342990	0.054254	2.072929
H	0.721385	0.094085	2.954629
H	-0.661099	1.537400	1.541261
H	0.592095	-1.126771	-1.919526
O	-1.267611	2.154053	1.088744
H	-0.690715	2.480462	-0.236476
O	-1.944635	-1.687434	1.388506
H	-1.235247	-1.200001	1.834652
H	-2.039096	1.603498	0.855646
H	-1.476505	-2.338262	0.837646
O	-0.008206	-1.450706	-2.599732
H	-0.366432	-2.250741	-2.200586
O	2.244999	2.284970	-1.076409
H	2.645751	1.813176	-1.810330
H	2.429643	1.743723	-0.292761
O	-3.024687	0.245160	0.018774
H	-2.659821	-0.548998	0.504866
H	-3.978788	0.213644	0.111037
O	-1.612954	0.748166	-2.313528
H	-2.235454	0.495192	-1.602736
H	-1.097119	-0.063307	-2.522006
O	-0.350063	2.567921	-1.214592
H	0.648399	2.455394	-1.210738
H	-0.829193	1.787269	-1.753356
O	-0.182813	-3.326336	-0.136843
H	-0.095177	-4.257908	0.074926
H	0.580870	-2.888385	0.269144

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	F3	1.406118
B1	F4	1.412160
B1	F2	1.406622
B1	O5	1.451796
O5	H6	0.960294
H7	O9	0.976161
H8	O15	0.963315
O9	H13	0.976030
H10	O26	1.039425
O11	H14	0.972712
O11	H12	0.969468
O15	H16	0.963172
O17	H19	0.970127
O17	H18	0.960121
O20	H21	1.000050
O20	H22	0.959070
O23	H24	0.978124
O23	H25	0.983889
O26	H27	1.004790
O26	H28	1.062662
O29	H30	0.959350
O29	H31	0.969453

Total SCF energy

	Value	Units
Total Energy	-1010.56392575	Eh
Nuclear Repulsion	1116.81172887	Eh
Electronic Energy	-2127.37565462	Eh
One Electron Energy	-3626.37681877	Eh
Two Electron Energy	1499.00116415	Eh
Potential Energy	-2014.95090326	Eh
Kinetic Energy	1004.38697751	Eh
Virial Ratio	2.00614997

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.97731	14.51692	-0.46038
y	1.72497	-2.92992	-1.20495
z	-7.38419	7.67623	0.29204
μ [Debye]			3.36166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56392575	Eh
Dispersion correction	-0.01379712	Eh
Final Single Point Energy	-1010.46287012	Eh
Nuclear Repulsion	1116.81172887	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF48_orca
B	1.317772	-0.363353	1.079656
F	2.481104	0.427865	1.102166
F	0.709310	-0.224219	-0.180732
F	1.683720	-1.716592	1.247594
O	0.345485	0.061152	2.070485
H	0.725861	0.103957	2.951137
H	-0.662932	1.536038	1.541927
H	0.586499	-1.134166	-1.916613
O	-1.269518	2.153009	1.089404
H	-0.688548	2.478177	-0.233728
O	-1.943246	-1.685685	1.386285
H	-1.235708	-1.198683	1.835420
H	-2.041640	1.603741	0.855976
H	-1.473393	-2.337806	0.838060
O	-0.014005	-1.455936	-2.597784
H	-0.374363	-2.256273	-2.201701
O	2.244358	2.287625	-1.068671
H	2.648292	1.820755	-1.803742
H	2.429134	1.744018	-0.286685
O	-3.027288	0.246002	0.015841
H	-2.660362	-0.548304	0.499358
H	-3.981299	0.211129	0.107480
O	-1.612277	0.748388	-2.312566
H	-2.235633	0.495980	-1.602246
H	-1.097976	-0.063933	-2.521369
O	-0.348518	2.567550	-1.211872
H	0.650809	2.458829	-1.207736
H	-0.825114	1.785879	-1.750219
O	-0.183260	-3.329789	-0.125931
H	-0.096430	-4.259325	0.094457
H	0.581532	-2.889646	0.275785

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	F3	1.406472
B1	F4	1.411870
B1	F2	1.407080
B1	O5	1.451650
O5	H6	0.960243
H7	O9	0.976410
H8	O15	0.963398
O9	H13	0.975887
H10	O26	1.039410
O11	H14	0.972920
O11	H12	0.969280
O15	H16	0.962953
O17	H19	0.970130
O17	H18	0.959927
O20	H21	0.999673
O20	H22	0.959036
O23	H24	0.978180
O23	H25	0.983854
O26	H27	1.005232
O26	H28	1.062060
O29	H30	0.959243
O29	H31	0.969540

Total SCF energy

	Value	Units
Total Energy	-1010.56396306	Eh
Nuclear Repulsion	1116.82654784	Eh
Electronic Energy	-2127.39051089	Eh
One Electron Energy	-3626.41024498	Eh
Two Electron Energy	1499.01973409	Eh
Potential Energy	-2014.95337992	Eh
Kinetic Energy	1004.38941686	Eh
Virial Ratio	2.00614756

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.98633	14.53220	-0.45413
y	1.72675	-2.93160	-1.20485
z	-7.36020	7.65933	0.29913
μ [Debye]			3.35997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56396306	Eh
Dispersion correction	-0.01379707	Eh
Final Single Point Energy	-1010.462874	Eh
Nuclear Repulsion	1116.82654784	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF48_orca
B	1.320709	-0.361458	1.078525
F	2.486710	0.426476	1.099876
F	0.713715	-0.225012	-0.182882
F	1.683529	-1.714639	1.251182
O	0.349223	0.068730	2.067611
H	0.731054	0.114794	2.947202
H	-0.664367	1.532633	1.541096
H	0.578278	-1.145334	-1.912023
O	-1.271021	2.151804	1.090317
H	-0.690479	2.478575	-0.232060
O	-1.943257	-1.684637	1.384312
H	-1.237791	-1.197474	1.835830
H	-2.044113	1.604789	0.855703
H	-1.471146	-2.336889	0.837876
O	-0.021761	-1.463718	-2.595620
H	-0.385786	-2.263959	-2.203391
O	2.245065	2.292803	-1.058283
H	2.652159	1.831443	-1.794726
H	2.429704	1.745458	-0.279146
O	-3.030198	0.246119	0.012567
H	-2.661412	-0.548032	0.494318
H	-3.984122	0.208459	0.103188
O	-1.610718	0.748656	-2.311586
H	-2.235400	0.497447	-1.602030
H	-1.097837	-0.064646	-2.519619
O	-0.345496	2.567772	-1.208858
H	0.653785	2.454368	-1.200915
H	-0.824855	1.791103	-1.750855
O	-0.183212	-3.334191	-0.110706
H	-0.098043	-4.261006	0.120304
H	0.582955	-2.891416	0.285546

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	F3	1.406487
B1	F4	1.411576
B1	F2	1.407428
B1	O5	1.451598
O5	H6	0.959999
H7	O9	0.977038
H8	O15	0.963701
O9	H13	0.975674
H10	O26	1.039761
O11	H14	0.973095
O11	H12	0.968957
O15	H16	0.962675
O17	H19	0.969914
O17	H18	0.959649
O20	H21	0.999381
O20	H22	0.958959
O23	H24	0.978163
O23	H25	0.983761
O26	H27	1.005727
O26	H28	1.061490
O29	H30	0.958961
O29	H31	0.969576

Total SCF energy

	Value	Units
Total Energy	-1010.56393811	Eh
Nuclear Repulsion	1116.64581921	Eh
Electronic Energy	-2127.20975732	Eh
One Electron Energy	-3626.04711889	Eh
Two Electron Energy	1498.83736157	Eh
Potential Energy	-2014.95473705	Eh
Kinetic Energy	1004.39079894	Eh
Virial Ratio	2.00614615

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.02177	14.56366	-0.45811
y	1.72359	-2.92770	-1.20411
z	-7.33497	7.63807	0.30309
μ [Debye]			3.36403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56393811	Eh
Dispersion correction	-0.01379199	Eh
Final Single Point Energy	-1010.46287735	Eh
Nuclear Repulsion	1116.64581921	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF48_orca
B	1.320709	-0.361458	1.078525
F	2.486710	0.426476	1.099876
F	0.713715	-0.225012	-0.182882
F	1.683529	-1.714639	1.251182
O	0.349223	0.068730	2.067611
H	0.731054	0.114794	2.947202
H	-0.664367	1.532633	1.541096
H	0.578278	-1.145334	-1.912023
O	-1.271021	2.151804	1.090317
H	-0.690479	2.478575	-0.232060
O	-1.943257	-1.684637	1.384312
H	-1.237791	-1.197474	1.835830
H	-2.044113	1.604789	0.855703
H	-1.471146	-2.336889	0.837876
O	-0.021761	-1.463718	-2.595620
H	-0.385786	-2.263959	-2.203391
O	2.245065	2.292803	-1.058283
H	2.652159	1.831443	-1.794726
H	2.429704	1.745458	-0.279146
O	-3.030198	0.246119	0.012567
H	-2.661412	-0.548032	0.494318
H	-3.984122	0.208459	0.103188
O	-1.610718	0.748656	-2.311586
H	-2.235400	0.497447	-1.602030
H	-1.097837	-0.064646	-2.519619
O	-0.345496	2.567772	-1.208858
H	0.653785	2.454368	-1.200915
H	-0.824855	1.791103	-1.750855
O	-0.183212	-3.334191	-0.110706
H	-0.098043	-4.261006	0.120304
H	0.582955	-2.891416	0.285546

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	F3	1.406487
B1	F4	1.411576
B1	F2	1.407428
B1	O5	1.451598
O5	H6	0.959999
H7	O9	0.977038
H8	O15	0.963701
O9	H13	0.975674
H10	O26	1.039761
O11	H14	0.973095
O11	H12	0.968957
O15	H16	0.962675
O17	H19	0.969914
O17	H18	0.959649
O20	H21	0.999381
O20	H22	0.958959
O23	H24	0.978163
O23	H25	0.983761
O26	H27	1.005727
O26	H28	1.061490
O29	H30	0.958961
O29	H31	0.969576

Total SCF energy

	Value	Units
Total Energy	-1010.56392888	Eh
Nuclear Repulsion	1116.64581921	Eh
Electronic Energy	-2127.20974809	Eh
One Electron Energy	-3626.04651220	Eh
Two Electron Energy	1498.83676412	Eh
Potential Energy	-2014.95413470	Eh
Kinetic Energy	1004.39020583	Eh
Virial Ratio	2.00614674

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.02177	14.56356	-0.45821
y	1.72359	-2.92770	-1.20411
z	-7.33497	7.63801	0.30304
μ [Debye]			3.36408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56392888	Eh
Dispersion correction	-0.01379199	Eh
Final Single Point Energy	-1010.46286812	Eh
Nuclear Repulsion	1116.64581921	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF48_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497738
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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