/6H2O/6Agua-BF3/gas CONF30

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF30_orca
B	1.317557	0.383680	0.181666
F	0.314430	1.020280	0.922843
F	1.959186	1.324245	-0.610539
F	2.162696	-0.329169	0.980835
O	0.665914	-0.626267	-0.776144
H	0.462185	-1.565419	-0.354801
H	-0.123812	-0.266301	-1.257637
H	-0.451270	3.301365	-0.618996
H	-1.668299	0.524758	1.285416
H	-2.272494	-1.524505	1.382700
O	-1.442165	0.626785	-1.791774
H	-1.088026	1.552191	-1.737620
O	0.203047	-2.819247	0.280511
H	-0.651081	-2.765871	0.795766
H	-1.764455	0.503025	-2.687350
H	0.902607	-2.958543	0.923553
O	-2.460126	0.107043	0.928946
H	-2.376932	0.238812	-0.025695
O	-0.235297	2.977631	-1.498604
H	0.672145	2.651714	-1.407335
O	-2.022519	-2.458392	1.576218
H	-2.789866	-2.997933	1.379955

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	F2	1.400309
B1	F3	1.387061
B1	O5	1.536890
B1	F4	1.364216
O5	H7	0.992511
O5	H6	1.049305
H8	O19	0.961851
H9	O17	0.963611
H10	O21	0.985942
O11	H12	0.992332
O11	H15	0.959814
O13	H16	0.960360
O13	H14	0.998935
O17	H18	0.967276
O19	H20	0.968506
O21	H22	0.958355

Total SCF energy

	Value	Units
Total Energy	-781.69297531	Eh
Nuclear Repulsion	684.97501863	Eh
Electronic Energy	-1466.66799394	Eh
One Electron Energy	-2448.54821348	Eh
Two Electron Energy	981.88021953	Eh
Potential Energy	-1558.68950691	Eh
Kinetic Energy	776.99653160	Eh
Virial Ratio	2.00604436

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.76160	14.09415	-1.66745
y	-5.47080	5.08598	-0.38483
z	-3.69713	2.80725	-0.88988
μ [Debye]			4.90268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69297531	Eh
Dispersion correction	-0.00859813	Eh
Final Single Point Energy	-781.62229445	Eh
Nuclear Repulsion	684.97501863	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF30_orca
B	1.322419	0.384653	0.182182
F	0.321678	1.028061	0.921385
F	1.970595	1.320776	-0.610696
F	2.161907	-0.333006	0.983734
O	0.663921	-0.621464	-0.773692
H	0.460683	-1.561533	-0.354469
H	-0.126382	-0.259803	-1.253758
H	-0.452842	3.306040	-0.627086
H	-1.671911	0.524530	1.283054
H	-2.274082	-1.526473	1.380469
O	-1.444924	0.627503	-1.790359
H	-1.086915	1.551590	-1.739363
O	0.202471	-2.817757	0.278341
H	-0.650888	-2.765118	0.794905
H	-1.765269	0.500992	-2.686055
H	0.904313	-2.961085	0.919830
O	-2.464942	0.104545	0.932227
H	-2.387918	0.236751	-0.022464
O	-0.232737	2.973101	-1.501729
H	0.672789	2.647540	-1.401074
O	-2.021365	-2.459254	1.576197
H	-2.787169	-3.000723	1.380335

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	F2	1.400670
B1	F3	1.387485
B1	O5	1.536094
B1	F4	1.364647
O5	H7	0.992895
O5	H6	1.049182
H8	O19	0.961403
H9	O17	0.963517
H10	O21	0.986030
O11	H12	0.992324
O11	H15	0.959634
O13	H16	0.961579
O13	H14	0.998915
O17	H18	0.966874
O19	H20	0.967522
O21	H22	0.958126

Total SCF energy

	Value	Units
Total Energy	-781.69286030	Eh
Nuclear Repulsion	684.70746038	Eh
Electronic Energy	-1466.40032069	Eh
One Electron Energy	-2448.01768899	Eh
Two Electron Energy	981.61736830	Eh
Potential Energy	-1558.68833508	Eh
Kinetic Energy	776.99547478	Eh
Virial Ratio	2.00604558

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.80933	14.12790	-1.68142
y	-5.47276	5.09327	-0.37949
z	-3.70456	2.81039	-0.89416
μ [Debye]			4.93576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6928603	Eh
Dispersion correction	-0.00859166	Eh
Final Single Point Energy	-781.62233306	Eh
Nuclear Repulsion	684.70746038	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF30_orca
B	1.332944	0.386968	0.185880
F	0.342029	1.048006	0.924879
F	1.994375	1.310665	-0.612174
F	2.163057	-0.343104	0.988148
O	0.656275	-0.608685	-0.765105
H	0.461651	-1.553158	-0.353243
H	-0.139565	-0.245737	-1.237159
H	-0.455438	3.320353	-0.651986
H	-1.683374	0.523146	1.278683
H	-2.275864	-1.530230	1.387088
O	-1.451275	0.628932	-1.787439
H	-1.091450	1.552750	-1.737156
O	0.202804	-2.814488	0.271010
H	-0.648487	-2.762973	0.791111
H	-1.760254	0.496595	-2.686198
H	0.908921	-2.963951	0.908026
O	-2.477920	0.096625	0.938970
H	-2.415838	0.232548	-0.015712
O	-0.224469	2.960663	-1.513328
H	0.677922	2.635737	-1.390119
O	-2.018975	-2.464407	1.572783
H	-2.783609	-3.006444	1.374969

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	F2	1.401786
B1	F3	1.388379
B1	O5	1.534138
B1	F4	1.365916
O5	H7	0.993945
O5	H6	1.048589
H8	O19	0.961579
H9	O17	0.963654
H10	O21	0.986489
O11	H12	0.992694
O11	H15	0.959557
O13	H16	0.962668
O13	H14	0.998927
O17	H18	0.966306
O19	H20	0.966989
O21	H22	0.957914

Total SCF energy

	Value	Units
Total Energy	-781.69249921	Eh
Nuclear Repulsion	683.97819894	Eh
Electronic Energy	-1465.67069815	Eh
One Electron Energy	-2446.58161359	Eh
Two Electron Energy	980.91091544	Eh
Potential Energy	-1558.68348359	Eh
Kinetic Energy	776.99098438	Eh
Virial Ratio	2.00605093

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.92693	14.20685	-1.72008
y	-5.46427	5.11099	-0.35328
z	-3.72304	2.83088	-0.89216
μ [Debye]			5.00639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69249921	Eh
Dispersion correction	-0.00857411	Eh
Final Single Point Energy	-781.62236834	Eh
Nuclear Repulsion	683.97819894	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF30_orca
B	1.331723	0.386745	0.186923
F	0.343157	1.047650	0.928770
F	1.992265	1.310591	-0.611372
F	2.163221	-0.344368	0.986740
O	0.653055	-0.607447	-0.763787
H	0.459173	-1.552157	-0.352673
H	-0.143555	-0.244231	-1.234510
H	-0.453268	3.323077	-0.653832
H	-1.682270	0.524426	1.279974
H	-2.276884	-1.532294	1.381866
O	-1.453840	0.630813	-1.785021
H	-1.087596	1.552759	-1.741912
O	0.204174	-2.814661	0.270625
H	-0.647831	-2.764006	0.789761
H	-1.758143	0.492373	-2.684670
H	0.909324	-2.961713	0.908192
O	-2.477338	0.098378	0.941020
H	-2.416501	0.232933	-0.014028
O	-0.223584	2.961507	-1.514449
H	0.678311	2.633763	-1.392349
O	-2.018604	-2.464913	1.572522
H	-2.781531	-3.009412	1.374145

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	F2	1.401569
B1	F3	1.388194
B1	O5	1.533903
B1	F4	1.365878
O5	H7	0.994029
O5	H6	1.048371
H8	O19	0.961327
H9	O17	0.963608
H10	O21	0.986325
O11	H12	0.992964
O11	H15	0.959757
O13	H16	0.961952
O13	H14	0.998990
O17	H18	0.966397
O19	H20	0.967336
O21	H22	0.958066

Total SCF energy

	Value	Units
Total Energy	-781.69253138	Eh
Nuclear Repulsion	684.00206249	Eh
Electronic Energy	-1465.69459386	Eh
One Electron Energy	-2446.62371896	Eh
Two Electron Energy	980.92912509	Eh
Potential Energy	-1558.68473758	Eh
Kinetic Energy	776.99220621	Eh
Virial Ratio	2.00604939

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.91805	14.20306	-1.71499
y	-5.46728	5.10735	-0.35993
z	-3.74039	2.83729	-0.90311
μ [Debye]			5.01086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69253138	Eh
Dispersion correction	-0.00857534	Eh
Final Single Point Energy	-781.62238577	Eh
Nuclear Repulsion	684.00206249	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF30_orca
B	1.326626	0.385622	0.188857
F	0.339436	1.040825	0.935707
F	1.982287	1.313499	-0.608005
F	2.162321	-0.344935	0.984205
O	0.649163	-0.608171	-0.762955
H	0.455242	-1.552793	-0.352276
H	-0.147357	-0.244723	-1.233423
H	-0.448645	3.326907	-0.659175
H	-1.679564	0.526529	1.284789
H	-2.275282	-1.534243	1.380491
O	-1.454959	0.631445	-1.783463
H	-1.091164	1.554455	-1.738708
O	0.207185	-2.816355	0.271267
H	-0.645225	-2.767026	0.789661
H	-1.752863	0.491399	-2.685032
H	0.911205	-2.958003	0.909890
O	-2.473126	0.101077	0.942039
H	-2.411440	0.238124	-0.012713
O	-0.221380	2.962451	-1.518879
H	0.680424	2.631950	-1.399570
O	-2.018387	-2.467043	1.570201
H	-2.781032	-3.011193	1.369034

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	F2	1.400578
B1	F3	1.387745
B1	O5	1.533795
B1	F4	1.365532
O5	H7	0.993921
O5	H6	1.048128
H8	O19	0.961025
H9	O17	0.963446
H10	O21	0.985952
O11	H12	0.993125
O11	H15	0.959785
O13	H16	0.961014
O13	H14	0.998884
O17	H18	0.966508
O19	H20	0.967841
O21	H22	0.958225

Total SCF energy

	Value	Units
Total Energy	-781.69267096	Eh
Nuclear Repulsion	684.26091395	Eh
Electronic Energy	-1465.95358491	Eh
One Electron Energy	-2447.13761134	Eh
Two Electron Energy	981.18402643	Eh
Potential Energy	-1558.69068725	Eh
Kinetic Energy	776.99801629	Eh
Virial Ratio	2.00604204

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.87567	14.16990	-1.70577
y	-5.45253	5.09819	-0.35434
z	-3.76090	2.85346	-0.90745
μ [Debye]			4.99298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69267096	Eh
Dispersion correction	-0.00858062	Eh
Final Single Point Energy	-781.62240376	Eh
Nuclear Repulsion	684.26091395	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF30_orca
B	1.323890	0.385417	0.191646
F	0.337836	1.039295	0.940413
F	1.979434	1.314654	-0.604134
F	2.159893	-0.347468	0.984865
O	0.645544	-0.606031	-0.761535
H	0.455355	-1.552554	-0.353537
H	-0.152464	-0.242107	-1.229950
H	-0.445041	3.334761	-0.668620
H	-1.678871	0.525144	1.288247
H	-2.273216	-1.535445	1.384471
O	-1.457584	0.633380	-1.781672
H	-1.090059	1.555239	-1.741698
O	0.208682	-2.816920	0.269653
H	-0.642851	-2.768466	0.789148
H	-1.751689	0.488775	-2.683748
H	0.914161	-2.956272	0.907694
O	-2.473145	0.101279	0.945110
H	-2.412680	0.240199	-0.009332
O	-0.217795	2.960860	-1.524632
H	0.682580	2.627708	-1.401409
O	-2.017738	-2.469758	1.567870
H	-2.780765	-3.011915	1.363105

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	F2	1.400182
B1	F3	1.387979
B1	O5	1.533518
B1	F4	1.365730
O5	H7	0.994319
O5	H6	1.048113
H8	O19	0.961353
H9	O17	0.963471
H10	O21	0.985822
O11	H12	0.993225
O11	H15	0.959765
O13	H16	0.961361
O13	H14	0.998665
O17	H18	0.966392
O19	H20	0.967910
O21	H22	0.958161

Total SCF energy

	Value	Units
Total Energy	-781.69271667	Eh
Nuclear Repulsion	684.28969493	Eh
Electronic Energy	-1465.98241160	Eh
One Electron Energy	-2447.19696302	Eh
Two Electron Energy	981.21455141	Eh
Potential Energy	-1558.68972814	Eh
Kinetic Energy	776.99701147	Eh
Virial Ratio	2.00604340

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.85066	14.15237	-1.69829
y	-5.44342	5.09561	-0.34781
z	-3.78601	2.87447	-0.91155
μ [Debye]			4.97834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69271667	Eh
Dispersion correction	-0.00858021	Eh
Final Single Point Energy	-781.62241135	Eh
Nuclear Repulsion	684.28969493	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF30_orca
B	1.320884	0.385043	0.195854
F	0.335557	1.040529	0.943766
F	1.980392	1.314245	-0.597798
F	2.154093	-0.351700	0.989198
O	0.641579	-0.602894	-0.759828
H	0.454192	-1.551248	-0.354962
H	-0.157414	-0.237622	-1.226603
H	-0.441251	3.344450	-0.684854
H	-1.677883	0.524032	1.292644
H	-2.272032	-1.538681	1.382951
O	-1.459670	0.635514	-1.780370
H	-1.091957	1.557334	-1.741779
O	0.211060	-2.817515	0.266804
H	-0.640418	-2.770487	0.786229
H	-1.752634	0.488763	-2.682250
H	0.917805	-2.954279	0.904881
O	-2.473748	0.101039	0.951849
H	-2.417020	0.242136	-0.002413
O	-0.211319	2.957698	-1.534836
H	0.686497	2.621037	-1.402157
O	-2.015680	-2.472486	1.566480
H	-2.777540	-3.015168	1.359166

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	F2	1.399966
B1	F3	1.388615
B1	O5	1.533233
B1	F4	1.366171
O5	H7	0.994833
O5	H6	1.048049
H8	O19	0.961725
H9	O17	0.963569
H10	O21	0.985592
O11	H12	0.993204
O11	H15	0.959558
O13	H16	0.961943
O13	H14	0.998513
O17	H18	0.966303
O19	H20	0.967997
O21	H22	0.958078

Total SCF energy

	Value	Units
Total Energy	-781.69271596	Eh
Nuclear Repulsion	684.23822200	Eh
Electronic Energy	-1465.93093796	Eh
One Electron Energy	-2447.09457353	Eh
Two Electron Energy	981.16363557	Eh
Potential Energy	-1558.68700155	Eh
Kinetic Energy	776.99428559	Eh
Virial Ratio	2.00604693

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.83204	14.13094	-1.70110
y	-5.43127	5.09267	-0.33861
z	-3.82484	2.90665	-0.91820
μ [Debye]			4.98833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69271596	Eh
Dispersion correction	-0.00857824	Eh
Final Single Point Energy	-781.62241278	Eh
Nuclear Repulsion	684.238222	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF30_orca
B	1.316209	0.384365	0.202654
F	0.332407	1.045317	0.947515
F	1.984960	1.311741	-0.586859
F	2.143055	-0.358461	0.997945
O	0.634672	-0.597505	-0.757211
H	0.449060	-1.547777	-0.356768
H	-0.164841	-0.229647	-1.222213
H	-0.434298	3.360583	-0.712762
H	-1.679162	0.522321	1.300283
H	-2.268658	-1.543835	1.387010
O	-1.464088	0.639974	-1.777158
H	-1.091486	1.560300	-1.745345
O	0.215977	-2.818336	0.261293
H	-0.634888	-2.773923	0.781678
H	-1.756347	0.487416	-2.678341
H	0.924423	-2.950374	0.898637
O	-2.475843	0.097672	0.963184
H	-2.426031	0.244661	0.009585
O	-0.199598	2.953568	-1.551766
H	0.693459	2.610455	-1.402561
O	-2.011841	-2.479012	1.562768
H	-2.773621	-3.019835	1.350440

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	F2	1.399836
B1	F3	1.389455
B1	O5	1.532939
B1	F4	1.366731
O5	H7	0.995373
O5	H6	1.047771
H8	O19	0.961599
H9	O17	0.963672
H10	O21	0.985597
O11	H12	0.993400
O11	H15	0.959594
O13	H16	0.962048
O13	H14	0.998371
O17	H18	0.966146
O19	H20	0.968266
O21	H22	0.958061

Total SCF energy

	Value	Units
Total Energy	-781.69264666	Eh
Nuclear Repulsion	684.07702104	Eh
Electronic Energy	-1465.76966769	Eh
One Electron Energy	-2446.77393049	Eh
Two Electron Energy	981.00426280	Eh
Potential Energy	-1558.68399191	Eh
Kinetic Energy	776.99134526	Eh
Virial Ratio	2.00605065

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.80765	14.09810	-1.70955
y	-5.41003	5.09051	-0.31952
z	-3.88743	2.96050	-0.92693
μ [Debye]			5.00924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69264666	Eh
Dispersion correction	-0.00857252	Eh
Final Single Point Energy	-781.6224027	Eh
Nuclear Repulsion	684.07702104	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF30_orca
B	1.317925	0.384996	0.201226
F	0.333816	1.045872	0.946118
F	1.985296	1.311240	-0.589892
F	2.145884	-0.355941	0.996537
O	0.636547	-0.598410	-0.757396
H	0.452196	-1.548841	-0.356473
H	-0.163697	-0.232288	-1.221932
H	-0.434750	3.357851	-0.708595
H	-1.681034	0.522267	1.299680
H	-2.270233	-1.543699	1.385669
O	-1.463398	0.639660	-1.777658
H	-1.090625	1.559774	-1.745546
O	0.214315	-2.817584	0.262191
H	-0.636272	-2.772635	0.783049
H	-1.757580	0.488303	-2.678508
H	0.922286	-2.951330	0.899131
O	-2.476870	0.096944	0.961707
H	-2.425124	0.242603	0.008119
O	-0.200923	2.954720	-1.548777
H	0.693203	2.614553	-1.402579
O	-2.012953	-2.478389	1.563695
H	-2.774489	-3.019983	1.352234

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	F2	1.400033
B1	F3	1.388949
B1	O5	1.533075
B1	F4	1.366391
O5	H7	0.995103
O5	H6	1.047876
H8	O19	0.960779
H9	O17	0.963577
H10	O21	0.985663
O11	H12	0.993278
O11	H15	0.959678
O13	H16	0.961667
O13	H14	0.998405
O17	H18	0.966035
O19	H20	0.967754
O21	H22	0.958111

Total SCF energy

	Value	Units
Total Energy	-781.69260531	Eh
Nuclear Repulsion	684.03408242	Eh
Electronic Energy	-1465.72668773	Eh
One Electron Energy	-2446.68855045	Eh
Two Electron Energy	980.96186273	Eh
Potential Energy	-1558.68780551	Eh
Kinetic Energy	776.99520020	Eh
Virial Ratio	2.00604560

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.81942	14.11028	-1.70914
y	-5.41914	5.09458	-0.32456
z	-3.87306	2.94858	-0.92448
μ [Debye]			5.00751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69260531	Eh
Dispersion correction	-0.00857036	Eh
Final Single Point Energy	-781.62240762	Eh
Nuclear Repulsion	684.03408242	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF30_orca
B	1.317925	0.384996	0.201226
F	0.333816	1.045872	0.946118
F	1.985296	1.311240	-0.589892
F	2.145884	-0.355941	0.996537
O	0.636547	-0.598410	-0.757396
H	0.452196	-1.548841	-0.356473
H	-0.163697	-0.232288	-1.221932
H	-0.434750	3.357851	-0.708595
H	-1.681034	0.522267	1.299680
H	-2.270233	-1.543699	1.385669
O	-1.463398	0.639660	-1.777658
H	-1.090625	1.559774	-1.745546
O	0.214315	-2.817584	0.262191
H	-0.636272	-2.772635	0.783049
H	-1.757580	0.488303	-2.678508
H	0.922286	-2.951330	0.899131
O	-2.476870	0.096944	0.961707
H	-2.425124	0.242603	0.008119
O	-0.200923	2.954720	-1.548777
H	0.693203	2.614553	-1.402579
O	-2.012953	-2.478389	1.563695
H	-2.774489	-3.019983	1.352234

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	F2	1.400033
B1	F3	1.388949
B1	O5	1.533075
B1	F4	1.366391
O5	H7	0.995103
O5	H6	1.047876
H8	O19	0.960779
H9	O17	0.963577
H10	O21	0.985663
O11	H12	0.993278
O11	H15	0.959678
O13	H16	0.961667
O13	H14	0.998405
O17	H18	0.966035
O19	H20	0.967754
O21	H22	0.958111

Total SCF energy

	Value	Units
Total Energy	-781.69261620	Eh
Nuclear Repulsion	684.03408242	Eh
Electronic Energy	-1465.72669862	Eh
One Electron Energy	-2446.68906934	Eh
Two Electron Energy	980.96237072	Eh
Potential Energy	-1558.68848454	Eh
Kinetic Energy	776.99586834	Eh
Virial Ratio	2.00604475

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.81942	14.11026	-1.70917
y	-5.41914	5.09459	-0.32455
z	-3.87306	2.94865	-0.92441
μ [Debye]			5.00748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6926162	Eh
Dispersion correction	-0.00857036	Eh
Final Single Point Energy	-781.62241852	Eh
Nuclear Repulsion	684.03408242	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/gas CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498622
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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 )
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