/7H2O/7H2O-BF3/gas CONF8

Title:	/7H2O/7H2O-BF3/gas CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496605
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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 )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF8_orca
O	0.742073	1.272339	1.556949
H	1.297105	0.457268	1.900902
H	1.241146	1.654093	0.701076
H	2.413877	-1.031853	1.326999
O	0.089116	2.422539	-2.339712
H	-0.605293	1.768358	-2.161477
O	-1.394909	0.005557	0.786821
H	-0.137310	0.882916	1.257721
H	-0.348188	3.275700	-2.341709
H	-2.237990	0.326925	1.119460
O	1.982481	-0.818787	2.168018
H	1.252857	-1.474028	2.267092
O	2.453835	-0.812424	-0.705076
H	1.509614	-0.942485	-0.889818
H	2.931989	-1.340343	-1.346987
O	1.933921	2.003935	-0.479600
H	2.383109	1.188173	-0.752301
H	1.294514	2.223124	-1.204433
O	-0.300270	-2.267878	2.192546
H	-0.853536	-1.576946	1.795193
H	-0.394447	-3.022532	1.607859
B	-1.521801	-0.446573	-0.620028
F	-0.252951	-0.942976	-0.994408
F	-2.474737	-1.427757	-0.741590
F	-1.842074	0.646109	-1.450555

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.044368
O1	H3	1.061757
O1	H8	1.007225
H4	O11	0.968923
O5	H9	0.958709
O5	H6	0.970528
O7	H10	0.961619
O7	B22	1.483154
O11	H12	0.985651
O13	H15	0.958843
O13	H14	0.970875
O16	H17	0.970362
O16	H18	0.991094
O19	H21	0.959287
O19	H20	0.970247
B22	F23	1.412996
B22	F24	1.373167
B22	F25	1.409363

Total SCF energy

	Value	Units
Total Energy	-857.98351290	Eh
Nuclear Repulsion	819.94866678	Eh
Electronic Energy	-1677.93217968	Eh
One Electron Energy	-2823.00614939	Eh
Two Electron Energy	1145.07396971	Eh
Potential Energy	-1710.77315941	Eh
Kinetic Energy	852.78964651	Eh
Virial Ratio	2.00609044

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.87830	-14.26999	0.60832
y	4.51825	-4.37170	0.14655
z	7.19845	-7.51031	-0.31186
μ [Debye]			1.77705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9835129	Eh
Dispersion correction	-0.01044662	Eh
Final Single Point Energy	-857.90206893	Eh
Nuclear Repulsion	819.94866678	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF8_orca
O	0.742166	1.272397	1.556689
H	1.297448	0.457464	1.900549
H	1.240989	1.654167	0.700628
H	2.413670	-1.032086	1.326888
O	0.088884	2.423208	-2.339646
H	-0.604890	1.768277	-2.161567
O	-1.394731	0.005504	0.786387
H	-0.137172	0.882805	1.257620
H	-0.348929	3.276116	-2.339530
H	-2.237853	0.326696	1.119110
O	1.982489	-0.818743	2.167940
H	1.252839	-1.473903	2.267385
O	2.453943	-0.812371	-0.705260
H	1.509729	-0.942631	-0.889900
H	2.932131	-1.340717	-1.346790
O	1.934049	2.003904	-0.479830
H	2.382954	1.187946	-0.752381
H	1.294635	2.223115	-1.204675
O	-0.300662	-2.266991	2.193061
H	-0.853760	-1.577020	1.793867
H	-0.394727	-3.023071	1.610127
B	-1.521657	-0.446681	-0.620441
F	-0.252826	-0.943018	-0.994961
F	-2.474572	-1.427898	-0.741916
F	-1.842067	0.646000	-1.450926

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.044363
O1	H3	1.061797
O1	H8	1.007204
H4	O11	0.968917
O5	H9	0.958714
O5	H6	0.970551
O7	H10	0.961626
O7	B22	1.483154
O11	H12	0.985654
O13	H15	0.958840
O13	H14	0.970876
O16	H17	0.970354
O16	H18	0.991113
O19	H21	0.959332
O19	H20	0.970223
B22	F23	1.412992
B22	F24	1.373168
B22	F25	1.409369

Total SCF energy

	Value	Units
Total Energy	-857.98350834	Eh
Nuclear Repulsion	819.94102190	Eh
Electronic Energy	-1677.92453024	Eh
One Electron Energy	-2822.99004233	Eh
Two Electron Energy	1145.06551209	Eh
Potential Energy	-1710.77294917	Eh
Kinetic Energy	852.78944083	Eh
Virial Ratio	2.00609068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.87730	-14.26905	0.60825
y	4.51658	-4.37317	0.14341
z	7.20336	-7.51272	-0.30936
μ [Debye]			1.77242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98350834	Eh
Dispersion correction	-0.0104465	Eh
Final Single Point Energy	-857.90206048	Eh
Nuclear Repulsion	819.9410219	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF8_orca
O	0.742154	1.272359	1.556609
H	1.297212	0.457389	1.900731
H	1.241401	1.654086	0.700769
H	2.413771	-1.031945	1.326999
O	0.088746	2.423209	-2.339129
H	-0.605493	1.768750	-2.161226
O	-1.394636	0.005257	0.786231
H	-0.137068	0.882807	1.257158
H	-0.348669	3.276325	-2.340057
H	-2.237744	0.326453	1.118983
O	1.982488	-0.818725	2.168034
H	1.252834	-1.473902	2.267329
O	2.453938	-0.812665	-0.705065
H	1.509757	-0.942601	-0.890096
H	2.932223	-1.340484	-1.346959
O	1.934171	2.003766	-0.479830
H	2.382949	1.187801	-0.752598
H	1.294596	2.223152	-1.204470
O	-0.300653	-2.267141	2.193251
H	-0.853772	-1.576515	1.795148
H	-0.395064	-3.022468	1.609435
B	-1.521630	-0.446898	-0.620602
F	-0.252795	-0.943179	-0.995189
F	-2.474518	-1.428143	-0.742042
F	-1.842125	0.645780	-1.451049

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.044359
O1	H3	1.061803
O1	H8	1.007201
H4	O11	0.968921
O5	H9	0.958718
O5	H6	0.970533
O7	H10	0.961625
O7	B22	1.483156
O11	H12	0.985653
O13	H15	0.958842
O13	H14	0.970875
O16	H17	0.970362
O16	H18	0.991105
O19	H21	0.959309
O19	H20	0.970253
B22	F23	1.412994
B22	F24	1.373166
B22	F25	1.409363

Total SCF energy

	Value	Units
Total Energy	-857.98351877	Eh
Nuclear Repulsion	819.93772077	Eh
Electronic Energy	-1677.92123954	Eh
One Electron Energy	-2822.98410008	Eh
Two Electron Energy	1145.06286054	Eh
Potential Energy	-1710.77323851	Eh
Kinetic Energy	852.78971974	Eh
Virial Ratio	2.00609036

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.87705	-14.26889	0.60816
y	4.52020	-4.37396	0.14625
z	7.20370	-7.51458	-0.31088
μ [Debye]			1.77542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98351877	Eh
Dispersion correction	-0.01044641	Eh
Final Single Point Energy	-857.9020733	Eh
Nuclear Repulsion	819.93772077	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF8_orca
O	0.742202	1.272302	1.556456
H	1.297225	0.457352	1.900661
H	1.241434	1.653959	0.700550
H	2.413687	-1.032057	1.326910
O	0.088484	2.423666	-2.338687
H	-0.605696	1.769097	-2.161018
O	-1.394538	0.005072	0.785864
H	-0.137043	0.882730	1.257101
H	-0.349001	3.276748	-2.339197
H	-2.237649	0.326274	1.118596
O	1.982571	-0.818706	2.167997
H	1.252738	-1.473656	2.267446
O	2.453955	-0.812311	-0.705486
H	1.509761	-0.943167	-0.889800
H	2.932240	-1.340810	-1.346822
O	1.934224	2.003679	-0.479947
H	2.383283	1.187857	-0.752730
H	1.294726	2.223042	-1.204653
O	-0.300897	-2.266824	2.193748
H	-0.853660	-1.576158	1.795170
H	-0.395281	-3.022361	1.610236
B	-1.521545	-0.447096	-0.620971
F	-0.252726	-0.943406	-0.995538
F	-2.474455	-1.428318	-0.742406
F	-1.842001	0.645569	-1.451446

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.044352
O1	H3	1.061824
O1	H8	1.007200
H4	O11	0.968921
O5	H9	0.958719
O5	H6	0.970522
O7	H10	0.961622
O7	B22	1.483163
O11	H12	0.985650
O13	H15	0.958843
O13	H14	0.970874
O16	H17	0.970376
O16	H18	0.991099
O19	H21	0.959287
O19	H20	0.970274
B22	F23	1.412985
B22	F24	1.373164
B22	F25	1.409361

Total SCF energy

	Value	Units
Total Energy	-857.98350524	Eh
Nuclear Repulsion	819.93067410	Eh
Electronic Energy	-1677.91417934	Eh
One Electron Energy	-2822.96973702	Eh
Two Electron Energy	1145.05555769	Eh
Potential Energy	-1710.77305238	Eh
Kinetic Energy	852.78954715	Eh
Virial Ratio	2.00609055

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.87647	-14.26810	0.60837
y	4.52097	-4.37578	0.14519
z	7.20754	-7.51709	-0.30955
μ [Debye]			1.77383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98350524	Eh
Dispersion correction	-0.01044623	Eh
Final Single Point Energy	-857.90206006	Eh
Nuclear Repulsion	819.9306741	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF8_orca
O	0.742351	1.272299	1.555919
H	1.297387	0.457471	1.900321
H	1.241620	1.653805	0.699875
H	2.413745	-1.032271	1.327117
O	0.087885	2.424881	-2.337681
H	-0.605855	1.769731	-2.160441
O	-1.394282	0.004646	0.784961
H	-0.136846	0.882599	1.256648
H	-0.350015	3.277751	-2.336599
H	-2.237421	0.325816	1.117642
O	1.982608	-0.818589	2.168111
H	1.252598	-1.473294	2.267794
O	2.453962	-0.813241	-0.705094
H	1.509864	-0.942732	-0.890857
H	2.932477	-1.340927	-1.346930
O	1.934603	2.003277	-0.480334
H	2.383241	1.187238	-0.753227
H	1.295008	2.223085	-1.204826
O	-0.301424	-2.265647	2.194876
H	-0.853844	-1.575542	1.794783
H	-0.395920	-3.022362	1.612936
B	-1.521307	-0.447637	-0.621866
F	-0.252516	-0.944003	-0.996377
F	-2.474247	-1.428831	-0.743227
F	-1.841728	0.644979	-1.452407

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.044329
O1	H3	1.061898
O1	H8	1.007182
H4	O11	0.968922
O5	H9	0.958720
O5	H6	0.970521
O7	H10	0.961619
O7	B22	1.483192
O11	H12	0.985642
O13	H15	0.958844
O13	H14	0.970874
O16	H17	0.970395
O16	H18	0.991103
O19	H21	0.959271
O19	H20	0.970303
B22	F23	1.412964
B22	F24	1.373159
B22	F25	1.409354

Total SCF energy

	Value	Units
Total Energy	-857.98351136	Eh
Nuclear Repulsion	819.91558740	Eh
Electronic Energy	-1677.89909876	Eh
One Electron Energy	-2822.93919480	Eh
Two Electron Energy	1145.04009605	Eh
Potential Energy	-1710.77322188	Eh
Kinetic Energy	852.78971052	Eh
Virial Ratio	2.00609037

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.87446	-14.26623	0.60823
y	4.52562	-4.37957	0.14605
z	7.21457	-7.52391	-0.30934
μ [Debye]			1.77375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98351136	Eh
Dispersion correction	-0.01044585	Eh
Final Single Point Energy	-857.9020638	Eh
Nuclear Repulsion	819.9155874	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF8_orca
O	0.742351	1.272299	1.555919
H	1.297387	0.457471	1.900321
H	1.241620	1.653805	0.699875
H	2.413745	-1.032271	1.327117
O	0.087885	2.424881	-2.337681
H	-0.605855	1.769731	-2.160441
O	-1.394282	0.004646	0.784961
H	-0.136846	0.882599	1.256648
H	-0.350015	3.277751	-2.336599
H	-2.237421	0.325816	1.117642
O	1.982608	-0.818589	2.168111
H	1.252598	-1.473294	2.267794
O	2.453962	-0.813241	-0.705094
H	1.509864	-0.942732	-0.890857
H	2.932477	-1.340927	-1.346930
O	1.934603	2.003277	-0.480334
H	2.383241	1.187238	-0.753227
H	1.295008	2.223085	-1.204826
O	-0.301424	-2.265647	2.194876
H	-0.853844	-1.575542	1.794783
H	-0.395920	-3.022362	1.612936
B	-1.521307	-0.447637	-0.621866
F	-0.252516	-0.944003	-0.996377
F	-2.474247	-1.428831	-0.743227
F	-1.841728	0.644979	-1.452407

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.044329
O1	H3	1.061898
O1	H8	1.007182
H4	O11	0.968922
O5	H9	0.958720
O5	H6	0.970521
O7	H10	0.961619
O7	B22	1.483192
O11	H12	0.985642
O13	H15	0.958844
O13	H14	0.970874
O16	H17	0.970395
O16	H18	0.991103
O19	H21	0.959271
O19	H20	0.970303
B22	F23	1.412964
B22	F24	1.373159
B22	F25	1.409354

Total SCF energy

	Value	Units
Total Energy	-857.98350969	Eh
Nuclear Repulsion	819.91558740	Eh
Electronic Energy	-1677.89909709	Eh
One Electron Energy	-2822.93918278	Eh
Two Electron Energy	1145.04008569	Eh
Potential Energy	-1710.77315752	Eh
Kinetic Energy	852.78964783	Eh
Virial Ratio	2.00609044

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.87446	-14.26620	0.60825
y	4.52562	-4.37963	0.14600
z	7.21457	-7.52397	-0.30940
μ [Debye]			1.77382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98350969	Eh
Dispersion correction	-0.01044585	Eh
Final Single Point Energy	-857.90206213	Eh
Nuclear Repulsion	819.9155874	Eh

Report data

This HTML file

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