/7H2O/7H2O-BF3/gas CONF9

Title:	/7H2O/7H2O-BF3/gas CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496609
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 )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF9_orca
O	0.151443	2.501197	1.159877
H	0.972198	1.998612	1.513416
H	0.262917	2.473585	0.133073
H	2.441207	0.772447	0.887995
O	2.540712	0.365527	-0.867693
H	2.229543	-0.578434	-1.015366
O	-1.664183	0.823517	1.453365
H	-0.665648	1.884152	1.351597
H	3.391051	0.445381	-1.305430
H	-2.592775	1.040793	1.557900
O	2.148919	1.040579	1.785211
H	1.738951	0.251086	2.152541
O	-0.713538	-2.121632	-2.369047
H	-1.236142	-2.878238	-2.094553
H	-1.123768	-1.364843	-1.925246
O	0.460160	2.110156	-1.320593
H	1.244281	1.520729	-1.321108
H	-0.286256	1.528655	-1.512312
O	1.713243	-2.083887	-1.146815
H	1.398449	-2.286894	-0.261526
H	0.896512	-2.132055	-1.693688
B	-1.432059	-0.360150	0.621448
F	-0.110647	-0.766375	0.847864
F	-2.326162	-1.371526	0.873969
F	-1.550083	0.000910	-0.768980

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	H3	1.033206
O1	H8	1.041700
O1	H2	1.025290
H4	O11	0.980981
O5	H9	0.959722
O5	H6	1.004836
O7	H10	0.959385
O7	B22	1.465276
O11	H12	0.962447
O13	H15	0.968492
O13	H14	0.959643
O16	H17	0.980954
O16	H18	0.965420
O19	H21	0.984093
O19	H20	0.961272
B22	F25	1.441383
B22	F23	1.400861
B22	F24	1.373342

Total SCF energy

	Value	Units
Total Energy	-857.98494907	Eh
Nuclear Repulsion	828.17923671	Eh
Electronic Energy	-1686.16418578	Eh
One Electron Energy	-2839.58945063	Eh
Two Electron Energy	1153.42526485	Eh
Potential Energy	-1710.75432577	Eh
Kinetic Energy	852.76937671	Eh
Virial Ratio	2.00611604

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.39497	-12.82524	0.56973
y	4.78236	-4.68930	0.09306
z	-4.70475	4.66235	-0.04240
μ [Debye]			1.47127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98494907	Eh
Dispersion correction	-0.01048795	Eh
Final Single Point Energy	-857.90296215	Eh
Nuclear Repulsion	828.17923671	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF9_orca
O	0.151628	2.501212	1.160187
H	0.972032	1.998685	1.514365
H	0.264605	2.473865	0.133528
H	2.441096	0.772294	0.888500
O	2.541093	0.366177	-0.867197
H	2.227169	-0.576601	-1.016493
O	-1.664108	0.823510	1.453251
H	-0.665765	1.884111	1.350938
H	3.391025	0.444731	-1.306013
H	-2.592721	1.041130	1.557314
O	2.148970	1.040580	1.785741
H	1.739151	0.251133	2.153305
O	-0.713474	-2.121235	-2.369082
H	-1.235292	-2.877923	-2.093784
H	-1.124292	-1.364403	-1.925933
O	0.460054	2.110391	-1.320341
H	1.243742	1.520360	-1.320797
H	-0.286723	1.529535	-1.513068
O	1.713019	-2.082475	-1.146731
H	1.399972	-2.288237	-0.261466
H	0.896535	-2.136470	-1.693357
B	-1.432104	-0.360131	0.621229
F	-0.110386	-0.765923	0.846619
F	-2.325702	-1.371895	0.874326
F	-1.551203	0.000871	-0.769137

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	H3	1.033218
O1	H8	1.041792
O1	H2	1.025202
H4	O11	0.980998
O5	H9	0.959747
O5	H6	1.004822
O7	H10	0.959432
O7	B22	1.465296
O11	H12	0.962435
O13	H15	0.968477
O13	H14	0.959510
O16	H17	0.980971
O16	H18	0.965512
O19	H21	0.984054
O19	H20	0.961265
B22	F25	1.441397
B22	F23	1.400859
B22	F24	1.373405

Total SCF energy

	Value	Units
Total Energy	-857.98492072	Eh
Nuclear Repulsion	828.18171681	Eh
Electronic Energy	-1686.16663752	Eh
One Electron Energy	-2839.60080742	Eh
Two Electron Energy	1153.43416990	Eh
Potential Energy	-1710.75405530	Eh
Kinetic Energy	852.76913459	Eh
Virial Ratio	2.00611629

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.39545	-12.82549	0.56996
y	4.77768	-4.69024	0.08744
z	-4.70392	4.65940	-0.04453
μ [Debye]			1.47005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98492072	Eh
Dispersion correction	-0.01048717	Eh
Final Single Point Energy	-857.90294967	Eh
Nuclear Repulsion	828.18171681	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF9_orca
O	0.151549	2.501155	1.160259
H	0.972307	1.998905	1.514015
H	0.263775	2.473710	0.133527
H	2.441050	0.772130	0.888477
O	2.540716	0.365785	-0.867445
H	2.228796	-0.577805	-1.015718
O	-1.664201	0.823558	1.453082
H	-0.665545	1.883816	1.351577
H	3.390784	0.445301	-1.305817
H	-2.592791	1.041371	1.556810
O	2.149043	1.040515	1.785731
H	1.739271	0.251119	2.153465
O	-0.713716	-2.122095	-2.368970
H	-1.235909	-2.878303	-2.092984
H	-1.123895	-1.364717	-1.926097
O	0.460232	2.110529	-1.320244
H	1.243836	1.520392	-1.320629
H	-0.286622	1.529871	-1.513101
O	1.713110	-2.083152	-1.147141
H	1.399635	-2.288073	-0.261851
H	0.896352	-2.133809	-1.693659
B	-1.432123	-0.360089	0.621069
F	-0.110327	-0.765590	0.846436
F	-2.325503	-1.371975	0.874445
F	-1.551505	0.000741	-0.769323

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	H3	1.033212
O1	H8	1.041803
O1	H2	1.025203
H4	O11	0.981001
O5	H9	0.959744
O5	H6	1.004809
O7	H10	0.959417
O7	B22	1.465307
O11	H12	0.962438
O13	H15	0.968506
O13	H14	0.959533
O16	H17	0.980967
O16	H18	0.965478
O19	H21	0.984044
O19	H20	0.961248
B22	F25	1.441402
B22	F23	1.400845
B22	F24	1.373405

Total SCF energy

	Value	Units
Total Energy	-857.98491020	Eh
Nuclear Repulsion	828.16627712	Eh
Electronic Energy	-1686.15118732	Eh
One Electron Energy	-2839.56724846	Eh
Two Electron Energy	1153.41606114	Eh
Potential Energy	-1710.75391346	Eh
Kinetic Energy	852.76900326	Eh
Virial Ratio	2.00611644

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.39636	-12.82547	0.57089
y	4.78036	-4.68889	0.09148
z	-4.70194	4.65906	-0.04288
μ [Debye]			1.47363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9849102	Eh
Dispersion correction	-0.01048707	Eh
Final Single Point Energy	-857.90294436	Eh
Nuclear Repulsion	828.16627712	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF9_orca
O	0.151510	2.501048	1.160394
H	0.972004	1.998498	1.514284
H	0.263710	2.473697	0.133652
H	2.441371	0.772355	0.888754
O	2.540721	0.365982	-0.867136
H	2.227035	-0.576952	-1.016009
O	-1.664246	0.823667	1.452996
H	-0.665824	1.883876	1.351401
H	3.390568	0.444374	-1.306129
H	-2.592829	1.041679	1.556289
O	2.149223	1.040497	1.786026
H	1.739609	0.250949	2.153605
O	-0.713783	-2.122652	-2.368600
H	-1.236245	-2.878977	-2.093302
H	-1.124076	-1.365523	-1.925421
O	0.460452	2.110806	-1.320099
H	1.244285	1.520955	-1.320594
H	-0.286289	1.529934	-1.512582
O	1.713307	-2.082738	-1.147579
H	1.400579	-2.288103	-0.262133
H	0.896361	-2.134191	-1.693766
B	-1.432055	-0.359868	0.620833
F	-0.110264	-0.765241	0.846361
F	-2.325365	-1.371822	0.874208
F	-1.551438	0.001040	-0.769535

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	H3	1.033216
O1	H8	1.041835
O1	H2	1.025185
H4	O11	0.980993
O5	H9	0.959740
O5	H6	1.004832
O7	H10	0.959409
O7	B22	1.465320
O11	H12	0.962436
O13	H15	0.968500
O13	H14	0.959574
O16	H17	0.980978
O16	H18	0.965445
O19	H21	0.984057
O19	H20	0.961243
B22	F25	1.441399
B22	F23	1.400829
B22	F24	1.373409

Total SCF energy

	Value	Units
Total Energy	-857.98491491	Eh
Nuclear Repulsion	828.17035482	Eh
Electronic Energy	-1686.15526973	Eh
One Electron Energy	-2839.57510558	Eh
Two Electron Energy	1153.41983585	Eh
Potential Energy	-1710.75412082	Eh
Kinetic Energy	852.76920591	Eh
Virial Ratio	2.00611620

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.39472	-12.82550	0.56922
y	4.77714	-4.68813	0.08900
z	-4.70120	4.65704	-0.04416
μ [Debye]			1.46871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98491491	Eh
Dispersion correction	-0.01048727	Eh
Final Single Point Energy	-857.90294779	Eh
Nuclear Repulsion	828.17035482	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF9_orca
O	0.151510	2.501048	1.160394
H	0.972004	1.998498	1.514284
H	0.263710	2.473697	0.133652
H	2.441371	0.772355	0.888754
O	2.540721	0.365982	-0.867136
H	2.227035	-0.576952	-1.016009
O	-1.664246	0.823667	1.452996
H	-0.665824	1.883876	1.351401
H	3.390568	0.444374	-1.306129
H	-2.592829	1.041679	1.556289
O	2.149223	1.040497	1.786026
H	1.739609	0.250949	2.153605
O	-0.713783	-2.122652	-2.368600
H	-1.236245	-2.878977	-2.093302
H	-1.124076	-1.365523	-1.925421
O	0.460452	2.110806	-1.320099
H	1.244285	1.520955	-1.320594
H	-0.286289	1.529934	-1.512582
O	1.713307	-2.082738	-1.147579
H	1.400579	-2.288103	-0.262133
H	0.896361	-2.134191	-1.693766
B	-1.432055	-0.359868	0.620833
F	-0.110264	-0.765241	0.846361
F	-2.325365	-1.371822	0.874208
F	-1.551438	0.001040	-0.769535

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	H3	1.033216
O1	H8	1.041835
O1	H2	1.025185
H4	O11	0.980993
O5	H9	0.959740
O5	H6	1.004832
O7	H10	0.959409
O7	B22	1.465320
O11	H12	0.962436
O13	H15	0.968500
O13	H14	0.959574
O16	H17	0.980978
O16	H18	0.965445
O19	H21	0.984057
O19	H20	0.961243
B22	F25	1.441399
B22	F23	1.400829
B22	F24	1.373409

Total SCF energy

	Value	Units
Total Energy	-857.98491620	Eh
Nuclear Repulsion	828.17035482	Eh
Electronic Energy	-1686.15527102	Eh
One Electron Energy	-2839.57517064	Eh
Two Electron Energy	1153.41989962	Eh
Potential Energy	-1710.75416732	Eh
Kinetic Energy	852.76925112	Eh
Virial Ratio	2.00611615

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.39472	-12.82544	0.56928
y	4.77714	-4.68825	0.08888
z	-4.70120	4.65704	-0.04417
μ [Debye]			1.46881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9849162	Eh
Dispersion correction	-0.01048727	Eh
Final Single Point Energy	-857.90294908	Eh
Nuclear Repulsion	828.17035482	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