/9H2O/7H2O-OH-H3O-BF3/gas CONF235

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF235_orca
B	0.371860	-1.750381	0.719396
F	-0.109553	-0.884462	-0.268820
F	1.249574	-2.693351	0.148229
F	1.162596	-0.944245	1.615750
O	-0.728346	-2.364684	1.396282
H	-0.544114	-3.271647	1.642162
H	-1.723383	1.283054	1.429877
H	2.660273	-1.672550	-0.747426
O	-2.485633	1.275094	0.825270
H	-2.007869	1.824915	-0.360108
O	0.063460	1.417709	2.112547
H	0.186780	1.640256	3.037282
H	-2.779046	0.326548	0.768752
H	0.468657	0.536930	1.978043
O	3.277676	-0.929127	-0.811113
H	3.436828	-0.705504	0.110572
O	0.745920	2.914761	-0.188871
H	1.344869	2.353146	-0.714163
H	0.677086	2.498117	0.687545
O	-3.168533	-1.282717	0.810383
H	-2.332057	-1.768734	0.967031
H	-3.734184	-1.485391	1.557409
O	-0.539373	0.532824	-2.776879
H	0.411398	0.710985	-2.641207
H	-0.680787	-0.306897	-2.327229
O	-1.517961	2.298823	-1.186570
H	-0.637044	2.666942	-0.813179
H	-1.238191	1.600998	-1.871229
O	2.065072	1.154150	-1.945233
H	2.704390	1.510857	-2.565488
H	2.494968	0.363098	-1.531084

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	F4	1.441724
B1	F3	1.409186
B1	F2	1.399337
B1	O5	1.430383
O5	H6	0.957591
H7	O9	0.972953
H8	O15	0.968463
O9	H13	0.994497
H10	O26	1.071279
O11	H14	0.978799
O11	H12	0.959098
O15	H16	0.961686
O17	H18	0.974722
O17	H19	0.972849
O20	H21	0.980022
O20	H22	0.958690
O23	H25	0.962972
O23	H24	0.976787
O26	H27	1.025157
O26	H28	1.016852
O29	H30	0.959523
O29	H31	0.991006

Total SCF energy

	Value	Units
Total Energy	-1010.55974690	Eh
Nuclear Repulsion	1100.86452950	Eh
Electronic Energy	-2111.42427640	Eh
One Electron Energy	-3595.01155830	Eh
Two Electron Energy	1483.58728190	Eh
Potential Energy	-2014.97550560	Eh
Kinetic Energy	1004.41575870	Eh
Virial Ratio	2.00611698

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.23835	5.01947	0.78112
y	14.15295	-14.16934	-0.01639
z	-3.64591	4.79043	1.14452
μ [Debye]			3.52234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5597469	Eh
Dispersion correction	-0.0131728	Eh
Final Single Point Energy	-1010.4601099	Eh
Nuclear Repulsion	1100.8645295	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF235_orca
B	0.371586	-1.748033	0.718777
F	-0.110556	-0.879459	-0.267986
F	1.246322	-2.692172	0.146915
F	1.164833	-0.943517	1.615313
O	-0.729252	-2.362568	1.396515
H	-0.545058	-3.269584	1.641956
H	-1.721989	1.281592	1.429970
H	2.656161	-1.670282	-0.743570
O	-2.484494	1.274023	0.825703
H	-2.007719	1.826173	-0.358737
O	0.063014	1.417645	2.113374
H	0.187645	1.639880	3.037809
H	-2.777695	0.325675	0.766730
H	0.468626	0.536993	1.978861
O	3.276282	-0.929862	-0.811786
H	3.439271	-0.703889	0.108052
O	0.746310	2.914115	-0.188621
H	1.345637	2.353419	-0.714820
H	0.677258	2.495926	0.687217
O	-3.167936	-1.283439	0.807374
H	-2.331366	-1.769232	0.965183
H	-3.734406	-1.486636	1.553524
O	-0.540186	0.529650	-2.774949
H	0.410325	0.711152	-2.640470
H	-0.679186	-0.309093	-2.321888
O	-1.517616	2.298567	-1.186281
H	-0.636668	2.666946	-0.812906
H	-1.237928	1.598477	-1.869195
O	2.065030	1.153657	-1.945490
H	2.703000	1.510301	-2.567205
H	2.496075	0.363089	-1.531446

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	F4	1.442312
B1	F3	1.408399
B1	F2	1.400208
B1	O5	1.431372
O5	H6	0.957521
H7	O9	0.972939
H8	O15	0.968207
O9	H13	0.994389
H10	O26	1.071534
O11	H14	0.978858
O11	H12	0.958906
O15	H16	0.961109
O17	H18	0.974914
O17	H19	0.973007
O20	H21	0.980177
O20	H22	0.958602
O23	H25	0.963367
O23	H24	0.976985
O26	H27	1.025271
O26	H28	1.017213
O29	H30	0.959547
O29	H31	0.991075

Total SCF energy

	Value	Units
Total Energy	-1010.55985032	Eh
Nuclear Repulsion	1101.12673782	Eh
Electronic Energy	-2111.68658814	Eh
One Electron Energy	-3595.52714435	Eh
Two Electron Energy	1483.84055622	Eh
Potential Energy	-2014.97248268	Eh
Kinetic Energy	1004.41263236	Eh
Virial Ratio	2.00612021

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.22981	5.01856	0.78876
y	14.13654	-14.15393	-0.01739
z	-3.64188	4.78918	1.14730
μ [Debye]			3.53916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55985032	Eh
Dispersion correction	-0.013182	Eh
Final Single Point Energy	-1010.46012244	Eh
Nuclear Repulsion	1101.12673782	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF235_orca
B	0.370122	-1.739859	0.718392
F	-0.114913	-0.861421	-0.261227
F	1.235427	-2.684845	0.139491
F	1.171591	-0.941540	1.615209
O	-0.732340	-2.354200	1.398454
H	-0.548282	-3.261828	1.641515
H	-1.718416	1.276864	1.432325
H	2.645852	-1.665077	-0.733871
O	-2.480737	1.270921	0.827757
H	-2.002275	1.820235	-0.355829
O	0.062419	1.417209	2.115753
H	0.189120	1.639830	3.039634
H	-2.776969	0.323885	0.765440
H	0.471036	0.537823	1.982470
O	3.271036	-0.930231	-0.814146
H	3.448299	-0.699824	0.101204
O	0.748019	2.911501	-0.187726
H	1.347383	2.351258	-0.714871
H	0.678010	2.491642	0.687550
O	-3.165895	-1.286357	0.794883
H	-2.328562	-1.769908	0.958426
H	-3.736169	-1.491492	1.537473
O	-0.542273	0.520490	-2.767378
H	0.408463	0.705029	-2.637130
H	-0.678148	-0.314728	-2.305446
O	-1.516391	2.296693	-1.184412
H	-0.635177	2.665881	-0.811864
H	-1.236640	1.595740	-1.867593
O	2.065139	1.154153	-1.947513
H	2.699462	1.508738	-2.574149
H	2.497073	0.362924	-1.534917

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	F4	1.443588
B1	F3	1.406015
B1	F2	1.402343
B1	O5	1.433639
O5	H6	0.957468
H7	O9	0.972970
H8	O15	0.968141
O9	H13	0.994240
H10	O26	1.072215
O11	H14	0.978801
O11	H12	0.958733
O15	H16	0.960404
O17	H18	0.975188
O17	H19	0.973289
O20	H21	0.980660
O20	H22	0.958505
O23	H25	0.964071
O23	H24	0.977199
O26	H27	1.025490
O26	H28	1.018004
O29	H30	0.959567
O29	H31	0.991386

Total SCF energy

	Value	Units
Total Energy	-1010.56015422	Eh
Nuclear Repulsion	1102.15383803	Eh
Electronic Energy	-2112.71399225	Eh
One Electron Energy	-3597.57123064	Eh
Two Electron Energy	1484.85723840	Eh
Potential Energy	-2014.96615455	Eh
Kinetic Energy	1004.40600032	Eh
Virial Ratio	2.00612716

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.19781	5.00912	0.81131
y	14.05908	-14.09492	-0.03584
z	-3.63847	4.79266	1.15419
μ [Debye]			3.58714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56015422	Eh
Dispersion correction	-0.01321235	Eh
Final Single Point Energy	-1010.46012986	Eh
Nuclear Repulsion	1102.15383803	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF235_orca
B	0.369072	-1.736505	0.719618
F	-0.116563	-0.855045	-0.257069
F	1.231916	-2.680596	0.136512
F	1.172789	-0.941361	1.616905
O	-0.733293	-2.350670	1.399757
H	-0.549145	-3.258647	1.641796
H	-1.716952	1.275092	1.432751
H	2.643413	-1.663737	-0.732391
O	-2.479415	1.268980	0.828279
H	-2.004571	1.824211	-0.353700
O	0.063255	1.417414	2.117086
H	0.189315	1.640564	3.041055
H	-2.773047	0.321353	0.762519
H	0.472317	0.538236	1.984450
O	3.270521	-0.930666	-0.815864
H	3.452469	-0.699081	0.098559
O	0.748958	2.910224	-0.187531
H	1.347915	2.349777	-0.714782
H	0.679025	2.490715	0.687812
O	-3.166011	-1.287867	0.789837
H	-2.328223	-1.769924	0.956131
H	-3.738170	-1.493739	1.530839
O	-0.542932	0.518361	-2.765935
H	0.407761	0.702903	-2.636400
H	-0.678432	-0.315542	-2.301958
O	-1.515893	2.295545	-1.183966
H	-0.634268	2.663969	-0.811792
H	-1.237405	1.590785	-1.863672
O	2.065011	1.153835	-1.948930
H	2.698783	1.507937	-2.576353
H	2.497044	0.362980	-1.535667

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	F4	1.443378
B1	F3	1.405639
B1	F2	1.402402
B1	O5	1.433526
O5	H6	0.957557
H7	O9	0.973023
H8	O15	0.968311
O9	H13	0.994254
H10	O26	1.072522
O11	H14	0.978712
O11	H12	0.958856
O15	H16	0.960680
O17	H18	0.975112
O17	H19	0.973193
O20	H21	0.980776
O20	H22	0.958558
O23	H25	0.963862
O23	H24	0.977063
O26	H27	1.025433
O26	H28	1.017960
O29	H30	0.959539
O29	H31	0.991408

Total SCF energy

	Value	Units
Total Energy	-1010.56023554	Eh
Nuclear Repulsion	1102.48261767	Eh
Electronic Energy	-2113.04285321	Eh
One Electron Energy	-3598.22634656	Eh
Two Electron Energy	1485.18349335	Eh
Potential Energy	-2014.96779349	Eh
Kinetic Energy	1004.40755795	Eh
Virial Ratio	2.00612568

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.18608	5.00056	0.81448
y	14.02897	-14.06940	-0.04042
z	-3.64436	4.80267	1.15831
μ [Debye]			3.60066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56023554	Eh
Dispersion correction	-0.01322091	Eh
Final Single Point Energy	-1010.46013811	Eh
Nuclear Repulsion	1102.48261767	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF235_orca
B	0.367727	-1.732821	0.721654
F	-0.117864	-0.849757	-0.252822
F	1.229742	-2.675560	0.134496
F	1.172451	-0.941216	1.619842
O	-0.733745	-2.347338	1.401093
H	-0.549154	-3.255475	1.642625
H	-1.716022	1.272933	1.433116
H	2.642582	-1.662932	-0.733029
O	-2.478976	1.267706	0.829209
H	-2.004160	1.822163	-0.352633
O	0.064739	1.418240	2.119207
H	0.189309	1.642091	3.043356
H	-2.772281	0.319949	0.762554
H	0.473619	0.539009	1.987054
O	3.271824	-0.931663	-0.818021
H	3.456583	-0.699491	0.096031
O	0.749912	2.908950	-0.187352
H	1.348246	2.348749	-0.715320
H	0.680990	2.489754	0.687994
O	-3.166329	-1.288915	0.784716
H	-2.328456	-1.769867	0.953665
H	-3.741215	-1.496501	1.523244
O	-0.544372	0.516573	-2.764946
H	0.406199	0.701927	-2.636663
H	-0.678785	-0.315866	-2.298805
O	-1.515640	2.294081	-1.182790
H	-0.633922	2.662141	-0.810986
H	-1.237336	1.590516	-1.863404
O	2.064439	1.152397	-1.950463
H	2.697696	1.507329	-2.577888
H	2.497418	0.362389	-1.536844

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	F4	1.442554
B1	F3	1.405909
B1	F2	1.401857
B1	O5	1.432658
O5	H6	0.957666
H7	O9	0.973052
H8	O15	0.968464
O9	H13	0.994341
H10	O26	1.072623
O11	H14	0.978619
O11	H12	0.958999
O15	H16	0.961005
O17	H18	0.974976
O17	H19	0.972988
O20	H21	0.980760
O20	H22	0.958650
O23	H25	0.963488
O23	H24	0.976933
O26	H27	1.025248
O26	H28	1.017690
O29	H30	0.959507
O29	H31	0.991294

Total SCF energy

	Value	Units
Total Energy	-1010.56027999	Eh
Nuclear Repulsion	1102.71730719	Eh
Electronic Energy	-2113.27758718	Eh
One Electron Energy	-3598.69485295	Eh
Two Electron Energy	1485.41726577	Eh
Potential Energy	-2014.97257847	Eh
Kinetic Energy	1004.41229848	Eh
Virial Ratio	2.00612097

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.17489	4.98823	0.81334
y	13.99928	-14.04183	-0.04254
z	-3.66032	4.81871	1.15839
μ [Debye]			3.59930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56027999	Eh
Dispersion correction	-0.0132255	Eh
Final Single Point Energy	-1010.46015211	Eh
Nuclear Repulsion	1102.71730719	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF235_orca
B	0.364642	-1.721742	0.727023
F	-0.121119	-0.833099	-0.241151
F	1.224169	-2.661990	0.129925
F	1.172859	-0.939514	1.627362
O	-0.734962	-2.338545	1.404483
H	-0.548765	-3.246503	1.645642
H	-1.714786	1.267098	1.435977
H	2.640111	-1.661344	-0.732953
O	-2.478303	1.264429	0.832697
H	-2.003024	1.817336	-0.348233
O	0.067947	1.420452	2.125605
H	0.188915	1.647700	3.049474
H	-2.772164	0.316806	0.763045
H	0.479244	0.542165	1.996083
O	3.273871	-0.934384	-0.824090
H	3.469333	-0.701936	0.087957
O	0.753033	2.904870	-0.187146
H	1.349999	2.343347	-0.714775
H	0.685147	2.488594	0.689421
O	-3.166739	-1.291545	0.769209
H	-2.329507	-1.770839	0.945715
H	-3.750352	-1.504525	1.499530
O	-0.547391	0.512305	-2.762448
H	0.403665	0.696709	-2.637968
H	-0.681126	-0.317610	-2.292184
O	-1.515244	2.290248	-1.178759
H	-0.633182	2.657523	-0.808237
H	-1.238228	1.588179	-1.860852
O	2.063884	1.149780	-1.954623
H	2.694351	1.505816	-2.584176
H	2.498859	0.359703	-1.543692

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	F4	1.440731
B1	F3	1.406904
B1	F2	1.401075
B1	O5	1.431268
O5	H6	0.957713
H7	O9	0.973094
H8	O15	0.968725
O9	H13	0.994583
H10	O26	1.073009
O11	H14	0.978432
O11	H12	0.959067
O15	H16	0.961284
O17	H18	0.974715
O17	H19	0.972761
O20	H21	0.980732
O20	H22	0.958819
O23	H25	0.963220
O23	H24	0.976733
O26	H27	1.024798
O26	H28	1.017295
O29	H30	0.959472
O29	H31	0.991105

Total SCF energy

	Value	Units
Total Energy	-1010.56034412	Eh
Nuclear Repulsion	1103.29634393	Eh
Electronic Energy	-2113.85668805	Eh
One Electron Energy	-3599.86477545	Eh
Two Electron Energy	1486.00808740	Eh
Potential Energy	-2014.97943807	Eh
Kinetic Energy	1004.41909395	Eh
Virial Ratio	2.00611423

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.15103	4.95942	0.80839
y	13.90330	-13.95805	-0.05475
z	-3.70490	4.86225	1.15736
μ [Debye]			3.59102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56034412	Eh
Dispersion correction	-0.01323547	Eh
Final Single Point Energy	-1010.46016467	Eh
Nuclear Repulsion	1103.29634393	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF235_orca
B	0.364915	-1.718736	0.728071
F	-0.121194	-0.828480	-0.238841
F	1.224258	-2.658960	0.129999
F	1.173492	-0.937764	1.629107
O	-0.735182	-2.337107	1.404472
H	-0.547880	-3.244292	1.647288
H	-1.715395	1.266143	1.437943
H	2.638750	-1.661201	-0.731980
O	-2.478528	1.263742	0.834267
H	-2.001999	1.815784	-0.346164
O	0.068427	1.422245	2.127889
H	0.188681	1.650193	3.051549
H	-2.772340	0.316229	0.763011
H	0.478839	0.543331	1.999745
O	3.274295	-0.936255	-0.826904
H	3.473577	-0.702880	0.083803
O	0.754034	2.903433	-0.186886
H	1.350130	2.341408	-0.715189
H	0.686555	2.487188	0.689792
O	-3.167030	-1.291743	0.764720
H	-2.330012	-1.770593	0.943236
H	-3.753545	-1.507504	1.491728
O	-0.548863	0.511061	-2.762357
H	0.402169	0.696221	-2.638168
H	-0.682116	-0.318838	-2.291416
O	-1.515167	2.289530	-1.177012
H	-0.632708	2.656619	-0.807384
H	-1.238843	1.587919	-1.860011
O	2.063765	1.148383	-1.956889
H	2.694704	1.504685	-2.585801
H	2.499323	0.359720	-1.543764

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	F4	1.440687
B1	F3	1.407189
B1	F2	1.401348
B1	O5	1.431822
O5	H6	0.957615
H7	O9	0.973038
H8	O15	0.968749
O9	H13	0.994577
H10	O26	1.073196
O11	H14	0.978442
O11	H12	0.958942
O15	H16	0.961023
O17	H18	0.974837
O17	H19	0.972819
O20	H21	0.980696
O20	H22	0.958694
O23	H25	0.963470
O23	H24	0.976816
O26	H27	1.024750
O26	H28	1.017399
O29	H30	0.959461
O29	H31	0.991147

Total SCF energy

	Value	Units
Total Energy	-1010.56032879	Eh
Nuclear Repulsion	1103.31240963	Eh
Electronic Energy	-2113.87273842	Eh
One Electron Energy	-3599.89785493	Eh
Two Electron Energy	1486.02511651	Eh
Potential Energy	-2014.97728454	Eh
Kinetic Energy	1004.41695575	Eh
Virial Ratio	2.00611636

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.15294	4.95904	0.80610
y	13.87682	-13.93406	-0.05724
z	-3.71280	4.87409	1.16129
μ [Debye]			3.59614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56032879	Eh
Dispersion correction	-0.01323608	Eh
Final Single Point Energy	-1010.46016542	Eh
Nuclear Repulsion	1103.31240963	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF235_orca
B	0.364915	-1.718736	0.728071
F	-0.121194	-0.828480	-0.238841
F	1.224258	-2.658960	0.129999
F	1.173492	-0.937764	1.629107
O	-0.735182	-2.337107	1.404472
H	-0.547880	-3.244292	1.647288
H	-1.715395	1.266143	1.437943
H	2.638750	-1.661201	-0.731980
O	-2.478528	1.263742	0.834267
H	-2.001999	1.815784	-0.346164
O	0.068427	1.422245	2.127889
H	0.188681	1.650193	3.051549
H	-2.772340	0.316229	0.763011
H	0.478839	0.543331	1.999745
O	3.274295	-0.936255	-0.826904
H	3.473577	-0.702880	0.083803
O	0.754034	2.903433	-0.186886
H	1.350130	2.341408	-0.715189
H	0.686555	2.487188	0.689792
O	-3.167030	-1.291743	0.764720
H	-2.330012	-1.770593	0.943236
H	-3.753545	-1.507504	1.491728
O	-0.548863	0.511061	-2.762357
H	0.402169	0.696221	-2.638168
H	-0.682116	-0.318838	-2.291416
O	-1.515167	2.289530	-1.177012
H	-0.632708	2.656619	-0.807384
H	-1.238843	1.587919	-1.860011
O	2.063765	1.148383	-1.956889
H	2.694704	1.504685	-2.585801
H	2.499323	0.359720	-1.543764

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	F4	1.440687
B1	F3	1.407189
B1	F2	1.401348
B1	O5	1.431822
O5	H6	0.957615
H7	O9	0.973038
H8	O15	0.968749
O9	H13	0.994577
H10	O26	1.073196
O11	H14	0.978442
O11	H12	0.958942
O15	H16	0.961023
O17	H18	0.974837
O17	H19	0.972819
O20	H21	0.980696
O20	H22	0.958694
O23	H25	0.963470
O23	H24	0.976816
O26	H27	1.024750
O26	H28	1.017399
O29	H30	0.959461
O29	H31	0.991147

Total SCF energy

	Value	Units
Total Energy	-1010.56032494	Eh
Nuclear Repulsion	1103.31240963	Eh
Electronic Energy	-2113.87273456	Eh
One Electron Energy	-3599.89756006	Eh
Two Electron Energy	1486.02482550	Eh
Potential Energy	-2014.97702387	Eh
Kinetic Energy	1004.41669893	Eh
Virial Ratio	2.00611661

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.15294	4.95897	0.80603
y	13.87682	-13.93403	-0.05721
z	-3.71280	4.87405	1.16126
μ [Debye]			3.59596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56032494	Eh
Dispersion correction	-0.01323608	Eh
Final Single Point Energy	-1010.46016157	Eh
Nuclear Repulsion	1103.31240963	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF235_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497698
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