/6H2O/6Agua-BF3/basicity/gas CONF7

Title:	/6H2O/6Agua-BF3/basicity/gas CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498454
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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]

23
/6H2O/6Agua-BF3/basicity/gas CONF7_orca
B	0.274248	0.117769	0.723553
F	-0.125436	0.023088	-0.626794
F	-0.111385	1.321349	1.262723
F	-0.238638	-0.958938	1.427048
O	1.781856	0.056465	0.706091
H	-1.715831	0.526067	-0.792196
H	2.286000	-0.784059	0.176613
H	3.232401	-0.577589	-3.411950
H	-3.429853	3.414752	0.885682
H	-2.476877	-1.282636	1.577131
O	2.881885	-1.742009	-0.437684
H	2.421073	-2.586042	-0.383558
O	-2.656424	0.737943	-0.573492
H	-2.688439	1.669265	-0.126675
H	3.127758	-1.576906	-1.391093
H	-2.973729	0.013865	0.095443
O	-2.642856	2.985183	0.537047
H	-1.937986	3.087804	1.184742
O	3.524846	-1.357282	-2.932482
H	4.430937	-1.521489	-3.207438
O	-3.279200	-0.987847	1.129180
H	-3.781627	-1.772364	0.889499
H	2.206146	0.269850	1.546298

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	F2	1.411435
B1	F3	1.374053
B1	O5	1.508955
B1	F4	1.384650
O5	H7	1.113997
O5	H23	0.965144
H6	O13	0.988655
H7	O11	1.284565
H8	O19	0.960903
H9	O17	0.961998
H10	O21	0.965030
O11	H15	0.998349
O11	H12	0.963156
O13	H14	1.033456
O13	H16	1.035589
O17	H18	0.962747
O19	H20	0.961023
O21	H22	0.961949

Total SCF energy

	Value	Units
Total Energy	-782.04790311	Eh
Nuclear Repulsion	660.96425610	Eh
Electronic Energy	-1443.01215920	Eh
One Electron Energy	-2387.51154038	Eh
Two Electron Energy	944.49938118	Eh
Potential Energy	-1559.37576045	Eh
Kinetic Energy	777.32785735	Eh
Virial Ratio	2.00607214

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31876	0.46969	0.15093
y	-1.62705	1.27526	-0.35179
z	-6.19074	5.56985	-0.62090
μ [Debye]			1.85404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04790311	Eh
Dispersion correction	-0.0075473	Eh
Final Single Point Energy	-781.98388914	Eh
Nuclear Repulsion	660.9642561	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF7_orca
B	0.273875	0.115829	0.717264
F	-0.121369	0.025734	-0.634016
F	-0.114263	1.316249	1.261278
F	-0.239030	-0.962293	1.418040
O	1.781740	0.057427	0.702711
H	-1.717990	0.527327	-0.797301
H	2.286674	-0.786320	0.178045
H	3.229947	-0.577085	-3.410065
H	-3.429296	3.413002	0.887528
H	-2.477874	-1.284598	1.580083
O	2.884862	-1.743625	-0.434664
H	2.426479	-2.588409	-0.385071
O	-2.657490	0.738093	-0.572768
H	-2.687818	1.670428	-0.126889
H	3.131102	-1.574847	-1.387402
H	-2.972135	0.015158	0.098722
O	-2.642494	2.985434	0.537493
H	-1.937187	3.087693	1.184572
O	3.524450	-1.353568	-2.927420
H	4.428945	-1.521243	-3.204914
O	-3.279520	-0.986182	1.132973
H	-3.786393	-1.768392	0.895243
H	2.203664	0.270431	1.544251

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	F2	1.410777
B1	F3	1.373903
B1	O5	1.509066
B1	F4	1.384379
O5	H7	1.114514
O5	H23	0.965184
H6	O13	0.988685
H7	O11	1.284396
H8	O19	0.960523
H9	O17	0.961455
H10	O21	0.965192
O11	H15	0.998414
O11	H12	0.962411
O13	H14	1.033913
O13	H16	1.035633
O17	H18	0.962614
O19	H20	0.960848
O21	H22	0.961919

Total SCF energy

	Value	Units
Total Energy	-782.04792673	Eh
Nuclear Repulsion	661.06015382	Eh
Electronic Energy	-1443.10808056	Eh
One Electron Energy	-2387.71085065	Eh
Two Electron Energy	944.60277009	Eh
Potential Energy	-1559.37990897	Eh
Kinetic Energy	777.33198224	Eh
Virial Ratio	2.00606683

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32253	0.46424	0.14171
y	-1.61535	1.26218	-0.35317
z	-6.14444	5.52390	-0.62054
μ [Debye]			1.85025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04792673	Eh
Dispersion correction	-0.00754865	Eh
Final Single Point Energy	-781.98392584	Eh
Nuclear Repulsion	661.06015382	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF7_orca
B	0.273856	0.110447	0.698471
F	-0.111224	0.033292	-0.654529
F	-0.122617	1.302345	1.255794
F	-0.238372	-0.974158	1.389128
O	1.782598	0.059563	0.691835
H	-1.726440	0.532425	-0.811863
H	2.289215	-0.792215	0.179329
H	3.222530	-0.573907	-3.401479
H	-3.427384	3.408621	0.892749
H	-2.480913	-1.288033	1.586696
O	2.895760	-1.748750	-0.425025
H	2.443734	-2.596714	-0.384254
O	-2.662154	0.738816	-0.570580
H	-2.688286	1.670909	-0.121411
H	3.138502	-1.571220	-1.377553
H	-2.968271	0.015027	0.103852
O	-2.640705	2.985513	0.538303
H	-1.933646	3.086558	1.183492
O	3.523859	-1.344081	-2.913758
H	4.425185	-1.516678	-3.197459
O	-3.281281	-0.978705	1.144388
H	-3.802519	-1.753922	0.914216
H	2.197481	0.271124	1.537371

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	F3	1.374198
B1	O5	1.509614
B1	F2	1.408847
B1	F4	1.384107
O5	H7	1.115728
O5	H23	0.965307
H6	O13	0.988117
H7	O11	1.283783
H8	O19	0.960124
H9	O17	0.960998
H10	O21	0.965354
O11	H15	0.998874
O11	H12	0.961786
O13	H14	1.035004
O13	H16	1.035585
O17	H18	0.962503
O19	H20	0.960554
O21	H22	0.962096

Total SCF energy

	Value	Units
Total Energy	-782.04790303	Eh
Nuclear Repulsion	661.25990462	Eh
Electronic Energy	-1443.30780765	Eh
One Electron Energy	-2388.13095313	Eh
Two Electron Energy	944.82314548	Eh
Potential Energy	-1559.38297414	Eh
Kinetic Energy	777.33507110	Eh
Virial Ratio	2.00606281

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34008	0.45067	0.11059
y	-1.57805	1.22284	-0.35521
z	-5.99691	5.38748	-0.60943
μ [Debye]			1.81486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04790303	Eh
Dispersion correction	-0.00755279	Eh
Final Single Point Energy	-781.98395251	Eh
Nuclear Repulsion	661.25990462	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF7_orca
B	0.274986	0.107367	0.688972
F	-0.108602	0.035752	-0.663602
F	-0.124577	1.296232	1.251767
F	-0.235436	-0.981777	1.374377
O	1.784223	0.059438	0.685410
H	-1.735777	0.530853	-0.818393
H	2.292178	-0.795970	0.179407
H	3.216923	-0.570398	-3.393011
H	-3.426691	3.404116	0.898021
H	-2.479542	-1.289569	1.585226
O	2.903043	-1.752581	-0.419236
H	2.453051	-2.602119	-0.379654
O	-2.668014	0.739739	-0.570665
H	-2.688426	1.674997	-0.126238
H	3.144912	-1.573213	-1.371993
H	-2.972404	0.021127	0.110108
O	-2.639886	2.984211	0.539035
H	-1.931141	3.082711	1.182992
O	3.523086	-1.340503	-2.908064
H	4.424298	-1.508971	-3.194419
O	-3.281063	-0.973443	1.150136
H	-3.811713	-1.743802	0.925134
H	2.195491	0.272068	1.532414

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	F3	1.374696
B1	O5	1.510002
B1	F2	1.407738
B1	F4	1.384393
O5	H7	1.116145
O5	H23	0.965282
H6	O13	0.986949
H7	O11	1.283212
H8	O19	0.960193
H9	O17	0.961381
H10	O21	0.965233
O11	H15	0.999209
O11	H12	0.962172
O13	H14	1.035683
O13	H16	1.035620
O17	H18	0.962654
O19	H20	0.960502
O21	H22	0.962117

Total SCF energy

	Value	Units
Total Energy	-782.04783994	Eh
Nuclear Repulsion	661.25691049	Eh
Electronic Energy	-1443.30475043	Eh
One Electron Energy	-2388.13444813	Eh
Two Electron Energy	944.82969770	Eh
Potential Energy	-1559.38079872	Eh
Kinetic Energy	777.33295878	Eh
Virial Ratio	2.00606546

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35795	0.44848	0.09053
y	-1.54778	1.20138	-0.34640
z	-5.91856	5.32016	-0.59840
μ [Debye]			1.77248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04783994	Eh
Dispersion correction	-0.00755374	Eh
Final Single Point Energy	-781.98395177	Eh
Nuclear Repulsion	661.25691049	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF7_orca
B	0.276450	0.103984	0.682049
F	-0.109727	0.034969	-0.668917
F	-0.123312	1.291987	1.247588
F	-0.231262	-0.988383	1.365273
O	1.786067	0.057608	0.679317
H	-1.745552	0.534318	-0.824875
H	2.296169	-0.800195	0.179078
H	3.211017	-0.565305	-3.381875
H	-3.424294	3.401759	0.902648
H	-2.477009	-1.288649	1.580028
O	2.910193	-1.757092	-0.414616
H	2.461406	-2.607456	-0.371218
O	-2.675525	0.741735	-0.572008
H	-2.693796	1.674585	-0.121215
H	3.149216	-1.579162	-1.368475
H	-2.975481	0.019297	0.106832
O	-2.638776	2.983389	0.538209
H	-1.927387	3.078545	1.180012
O	3.522742	-1.338348	-2.904798
H	4.425334	-1.496545	-3.193093
O	-3.280809	-0.966677	1.153789
H	-3.821741	-1.732385	0.937659
H	2.195011	0.274291	1.526345

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	F3	1.375135
B1	O5	1.510332
B1	F2	1.406771
B1	F4	1.384858
O5	H7	1.116364
O5	H23	0.965217
H6	O13	0.985806
H7	O11	1.282634
H8	O19	0.960401
H9	O17	0.961711
H10	O21	0.965111
O11	H15	0.999319
O11	H12	0.962503
O13	H14	1.036223
O13	H16	1.035719
O17	H18	0.962829
O19	H20	0.960631
O21	H22	0.962096

Total SCF energy

	Value	Units
Total Energy	-782.04776374	Eh
Nuclear Repulsion	661.16100711	Eh
Electronic Energy	-1443.20877084	Eh
One Electron Energy	-2387.94651814	Eh
Two Electron Energy	944.73774730	Eh
Potential Energy	-1559.38219518	Eh
Kinetic Energy	777.33443145	Eh
Virial Ratio	2.00606345

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37718	0.44813	0.07095
y	-1.51461	1.17919	-0.33542
z	-5.85768	5.27720	-0.58048
μ [Debye]			1.71359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04776374	Eh
Dispersion correction	-0.00755326	Eh
Final Single Point Energy	-781.98395434	Eh
Nuclear Repulsion	661.16100711	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF7_orca
B	0.276450	0.103984	0.682049
F	-0.109727	0.034969	-0.668917
F	-0.123312	1.291987	1.247588
F	-0.231262	-0.988383	1.365273
O	1.786067	0.057608	0.679317
H	-1.745552	0.534318	-0.824875
H	2.296169	-0.800195	0.179078
H	3.211017	-0.565305	-3.381875
H	-3.424294	3.401759	0.902648
H	-2.477009	-1.288649	1.580028
O	2.910193	-1.757092	-0.414616
H	2.461406	-2.607456	-0.371218
O	-2.675525	0.741735	-0.572008
H	-2.693796	1.674585	-0.121215
H	3.149216	-1.579162	-1.368475
H	-2.975481	0.019297	0.106832
O	-2.638776	2.983389	0.538209
H	-1.927387	3.078545	1.180012
O	3.522742	-1.338348	-2.904798
H	4.425334	-1.496545	-3.193093
O	-3.280809	-0.966677	1.153789
H	-3.821741	-1.732385	0.937659
H	2.195011	0.274291	1.526345

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	F3	1.375135
B1	O5	1.510332
B1	F2	1.406771
B1	F4	1.384858
O5	H7	1.116364
O5	H23	0.965217
H6	O13	0.985806
H7	O11	1.282634
H8	O19	0.960401
H9	O17	0.961711
H10	O21	0.965111
O11	H15	0.999319
O11	H12	0.962503
O13	H14	1.036223
O13	H16	1.035719
O17	H18	0.962829
O19	H20	0.960631
O21	H22	0.962096

Total SCF energy

	Value	Units
Total Energy	-782.04775353	Eh
Nuclear Repulsion	661.16100711	Eh
Electronic Energy	-1443.20876064	Eh
One Electron Energy	-2387.94593241	Eh
Two Electron Energy	944.73717177	Eh
Potential Energy	-1559.38153512	Eh
Kinetic Energy	777.33378159	Eh
Virial Ratio	2.00606428

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37718	0.44812	0.07094
y	-1.51461	1.17916	-0.33544
z	-5.85768	5.27718	-0.58050
μ [Debye]			1.71366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04775353	Eh
Dispersion correction	-0.00755326	Eh
Final Single Point Energy	-781.98394414	Eh
Nuclear Repulsion	661.16100711	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