/6H2O/6Agua-BF3/gas CONF104

Title:	/6H2O/6Agua-BF3/gas CONF104_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498586
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 )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF104_orca
B	0.043944	0.784507	0.481064
F	-0.452040	0.227640	1.654658
F	-0.138640	2.163759	0.466023
F	1.381154	0.473342	0.303452
O	-0.775478	0.203525	-0.650648
H	-1.075706	-0.783846	-0.578201
H	-0.474686	0.457821	-1.589643
H	0.343270	3.263370	-1.065524
H	-0.178685	-4.369943	1.413880
H	2.106387	-1.486769	1.980295
O	0.036063	1.022891	-2.915336
H	0.158240	1.983739	-2.724354
O	-1.563592	-2.160647	-0.464688
H	-0.935409	-2.764161	0.020429
H	0.910014	0.680936	-3.118613
H	-2.393057	-2.174962	0.020220
O	0.130597	-3.639111	0.876236
H	0.637686	-3.045570	1.478319
O	0.350534	3.519709	-1.998362
H	-0.413502	4.088605	-2.111274
O	1.367930	-1.867681	2.463171
H	0.720188	-1.151669	2.484024

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	1.384377
B1	O5	1.513197
B1	F3	1.391366
B1	F2	1.390476
O5	H7	1.018260
O5	H6	1.034547
H8	O19	0.967445
H9	O17	0.958557
H10	O21	0.961032
O11	H15	0.960232
O11	H12	0.987234
O13	H16	0.960913
O13	H14	0.997087
O17	H18	0.985867
O19	H20	0.959241
O21	H22	0.965752

Total SCF energy

	Value	Units
Total Energy	-781.68865133	Eh
Nuclear Repulsion	664.98890721	Eh
Electronic Energy	-1446.67755854	Eh
One Electron Energy	-2409.07058470	Eh
Two Electron Energy	962.39302617	Eh
Potential Energy	-1558.70707954	Eh
Kinetic Energy	777.01842821	Eh
Virial Ratio	2.00601044

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.66962	1.11443	-0.55519
y	-8.74578	8.21142	-0.53436
z	-6.40108	6.07943	-0.32165
μ [Debye]			2.12243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68865133	Eh
Dispersion correction	-0.00783778	Eh
Final Single Point Energy	-781.62096832	Eh
Nuclear Repulsion	664.98890721	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF104_orca
B	0.043345	0.783625	0.480545
F	-0.452589	0.227309	1.654059
F	-0.138984	2.163621	0.465311
F	1.380815	0.471876	0.302832
O	-0.776071	0.203255	-0.651584
H	-1.075409	-0.784039	-0.579359
H	-0.474146	0.457842	-1.590296
H	0.342793	3.264142	-1.064981
H	-0.178498	-4.372041	1.412848
H	2.106368	-1.487775	1.979464
O	0.037973	1.023274	-2.914883
H	0.160001	1.984020	-2.723780
O	-1.564454	-2.161257	-0.464453
H	-0.935203	-2.765908	0.017394
H	0.912277	0.682094	-3.117849
H	-2.388021	-2.171697	0.028334
O	0.128637	-3.639260	0.877292
H	0.634573	-3.045946	1.480264
O	0.350437	3.521114	-1.997624
H	-0.416534	4.086192	-2.110486
O	1.366933	-1.866327	2.462573
H	0.720972	-1.148627	2.479511

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	1.384773
B1	O5	1.513271
B1	F3	1.392072
B1	F2	1.390170
O5	H7	1.018407
O5	H6	1.034200
H8	O19	0.967428
H9	O17	0.958186
H10	O21	0.960968
O11	H15	0.960212
O11	H12	0.987139
O13	H14	0.996863
O13	H16	0.959797
O17	H18	0.985681
O19	H20	0.959320
O21	H22	0.965736

Total SCF energy

	Value	Units
Total Energy	-781.68869062	Eh
Nuclear Repulsion	665.02176027	Eh
Electronic Energy	-1446.71045089	Eh
One Electron Energy	-2409.12469360	Eh
Two Electron Energy	962.41424271	Eh
Potential Energy	-1558.71008024	Eh
Kinetic Energy	777.02138962	Eh
Virial Ratio	2.00600666

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.66093	1.11190	-0.54903
y	-8.74211	8.20567	-0.53644
z	-6.39633	6.07387	-0.32246
μ [Debye]			2.11624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68869062	Eh
Dispersion correction	-0.00784011	Eh
Final Single Point Energy	-781.62098013	Eh
Nuclear Repulsion	665.02176027	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF104_orca
B	0.041829	0.781396	0.477646
F	-0.454622	0.225917	1.650444
F	-0.139581	2.162978	0.462694
F	1.379744	0.468188	0.300277
O	-0.777201	0.202953	-0.655844
H	-1.073458	-0.784376	-0.584646
H	-0.471616	0.458480	-1.593576
H	0.342244	3.266989	-1.063284
H	-0.176259	-4.379655	1.411079
H	2.105291	-1.491543	1.977208
O	0.045278	1.024734	-2.914060
H	0.165674	1.985430	-2.722501
O	-1.567033	-2.162630	-0.460855
H	-0.936944	-2.769866	0.015642
H	0.921138	0.685989	-3.114552
H	-2.377237	-2.159789	0.053031
O	0.124841	-3.642076	0.879358
H	0.629194	-3.048164	1.482433
O	0.348283	3.525262	-1.995667
H	-0.427486	4.079025	-2.107080
O	1.362189	-1.863100	2.460283
H	0.720948	-1.140622	2.467253

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	O5	1.513343
B1	F3	1.393521
B1	F2	1.389416
B1	F4	1.385487
O5	H7	1.018831
O5	H6	1.033274
H8	O19	0.967512
H9	O17	0.957816
H10	O21	0.961050
O11	H15	0.960248
O11	H12	0.986979
O13	H14	0.996392
O13	H16	0.959436
O17	H18	0.985293
O19	H20	0.959627
O21	H22	0.966030

Total SCF energy

	Value	Units
Total Energy	-781.68881209	Eh
Nuclear Repulsion	665.13265150	Eh
Electronic Energy	-1446.82146359	Eh
One Electron Energy	-2409.31979426	Eh
Two Electron Energy	962.49833066	Eh
Potential Energy	-1558.70922566	Eh
Kinetic Energy	777.02041357	Eh
Virial Ratio	2.00600808

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63657	1.10634	-0.53023
y	-8.72899	8.19307	-0.53591
z	-6.36963	6.04867	-0.32096
μ [Debye]			2.08267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68881209	Eh
Dispersion correction	-0.00784692	Eh
Final Single Point Energy	-781.62099669	Eh
Nuclear Repulsion	665.1326515	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF104_orca
B	0.041925	0.781522	0.475682
F	-0.455139	0.225522	1.648101
F	-0.139158	2.162742	0.461406
F	1.379596	0.468234	0.298643
O	-0.776955	0.203436	-0.657982
H	-1.072723	-0.783894	-0.585910
H	-0.470226	0.458533	-1.595656
H	0.342187	3.267871	-1.063390
H	-0.175619	-4.383060	1.409745
H	2.104319	-1.491967	1.976705
O	0.048828	1.025275	-2.914341
H	0.167009	1.986333	-2.722649
O	-1.568514	-2.161822	-0.457186
H	-0.936800	-2.769788	0.016640
H	0.925714	0.687611	-3.112364
H	-2.375499	-2.155431	0.062634
O	0.125659	-3.644504	0.879176
H	0.627736	-3.050125	1.483758
O	0.345726	3.526334	-1.995775
H	-0.431914	4.077485	-2.105837
O	1.360570	-1.863239	2.458944
H	0.718498	-1.141528	2.465074

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	O5	1.513255
B1	F3	1.393113
B1	F2	1.389523
B1	F4	1.385228
O5	H7	1.019014
O5	H6	1.033196
H8	O19	0.967552
H9	O17	0.957986
H10	O21	0.961020
O11	H15	0.960291
O11	H12	0.987089
O13	H14	0.996592
O13	H16	0.959937
O17	H18	0.985336
O19	H20	0.959482
O21	H22	0.966002

Total SCF energy

	Value	Units
Total Energy	-781.68884688	Eh
Nuclear Repulsion	665.18024748	Eh
Electronic Energy	-1446.86909436	Eh
One Electron Energy	-2409.41227616	Eh
Two Electron Energy	962.54318180	Eh
Potential Energy	-1558.70848308	Eh
Kinetic Energy	777.01963620	Eh
Virial Ratio	2.00600913

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63447	1.10774	-0.52673
y	-8.72821	8.19540	-0.53281
z	-6.35071	6.03458	-0.31613
μ [Debye]			2.06695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68884688	Eh
Dispersion correction	-0.0078488	Eh
Final Single Point Energy	-781.62099937	Eh
Nuclear Repulsion	665.18024748	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF104_orca
B	0.041925	0.781522	0.475682
F	-0.455139	0.225522	1.648101
F	-0.139158	2.162742	0.461406
F	1.379596	0.468234	0.298643
O	-0.776955	0.203436	-0.657982
H	-1.072723	-0.783894	-0.585910
H	-0.470226	0.458533	-1.595656
H	0.342187	3.267871	-1.063390
H	-0.175619	-4.383060	1.409745
H	2.104319	-1.491967	1.976705
O	0.048828	1.025275	-2.914341
H	0.167009	1.986333	-2.722649
O	-1.568514	-2.161822	-0.457186
H	-0.936800	-2.769788	0.016640
H	0.925714	0.687611	-3.112364
H	-2.375499	-2.155431	0.062634
O	0.125659	-3.644504	0.879176
H	0.627736	-3.050125	1.483758
O	0.345726	3.526334	-1.995775
H	-0.431914	4.077485	-2.105837
O	1.360570	-1.863239	2.458944
H	0.718498	-1.141528	2.465074

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	O5	1.513255
B1	F3	1.393113
B1	F2	1.389523
B1	F4	1.385228
O5	H7	1.019014
O5	H6	1.033196
H8	O19	0.967552
H9	O17	0.957986
H10	O21	0.961020
O11	H15	0.960291
O11	H12	0.987089
O13	H14	0.996592
O13	H16	0.959937
O17	H18	0.985336
O19	H20	0.959482
O21	H22	0.966002

Total SCF energy

	Value	Units
Total Energy	-781.68884752	Eh
Nuclear Repulsion	665.18024748	Eh
Electronic Energy	-1446.86909499	Eh
One Electron Energy	-2409.41236427	Eh
Two Electron Energy	962.54326928	Eh
Potential Energy	-1558.70853713	Eh
Kinetic Energy	777.01968962	Eh
Virial Ratio	2.00600906

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63447	1.10767	-0.52680
y	-8.72821	8.19540	-0.53281
z	-6.35071	6.03451	-0.31620
μ [Debye]			2.06714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68884752	Eh
Dispersion correction	-0.0078488	Eh
Final Single Point Energy	-781.621	Eh
Nuclear Repulsion	665.18024748	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