/7H2O/7H2O-BF3/gas CONF62

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF62_orca
O	1.436100	1.110243	1.130835
H	1.863354	0.101105	1.200310
H	1.685444	1.580760	0.258020
H	2.108547	-1.610796	0.427118
O	-0.827016	3.077048	-1.122753
H	-1.114778	2.446622	-0.444880
O	-1.117072	0.796299	0.660499
H	0.440966	1.004926	1.086912
H	-1.317278	2.821291	-1.907500
H	-1.778752	0.835432	1.356141
O	2.248978	-1.172566	1.301360
H	1.598281	-1.592451	1.910009
O	0.093867	-2.060277	2.642732
H	-0.055061	-2.946299	2.975851
H	-0.539955	-1.926461	1.922982
O	1.761728	2.289976	-1.103537
H	1.825084	1.638410	-1.806654
H	0.866319	2.692827	-1.205496
O	1.535554	-2.187013	-1.090387
H	1.069902	-3.023355	-1.025879
H	0.850722	-1.542092	-1.322120
B	-1.407772	-0.265022	-0.323864
F	-0.393653	-0.178314	-1.305787
F	-1.330108	-1.540164	0.289525
F	-2.646795	-0.099391	-0.893146

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	H8	1.001655
O1	H2	1.098058
O1	H3	1.022431
H2	O11	1.334599
H4	O11	0.987960
O5	H6	0.969410
O5	H9	0.959998
O7	H10	0.960869
O7	B22	1.476441
O11	H12	0.984969
O13	H15	0.968337
O13	H14	0.958219
O16	H17	0.960690
O16	H18	0.987138
O19	H20	0.959407
O19	H21	0.968823
B22	F25	1.373570
B22	F24	1.417133
B22	F23	1.414259

Total SCF energy

	Value	Units
Total Energy	-857.97860065	Eh
Nuclear Repulsion	822.76458528	Eh
Electronic Energy	-1680.74318593	Eh
One Electron Energy	-2828.63583124	Eh
Two Electron Energy	1147.89264530	Eh
Potential Energy	-1710.78283592	Eh
Kinetic Energy	852.80423527	Eh
Virial Ratio	2.00606747

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.65777	-12.86763	-0.20985
y	2.72557	-3.73248	-1.00691
z	5.14404	-4.83368	0.31036
μ [Debye]			2.73079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97860065	Eh
Dispersion correction	-0.0104691	Eh
Final Single Point Energy	-857.89905091	Eh
Nuclear Repulsion	822.76458528	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF62_orca
O	1.436143	1.110052	1.130771
H	1.863476	0.100820	1.200281
H	1.685231	1.580591	0.257942
H	2.108441	-1.611499	0.427244
O	-0.827362	3.077537	-1.121942
H	-1.114137	2.445178	-0.445493
O	-1.117030	0.796121	0.660472
H	0.441059	1.004792	1.087205
H	-1.317647	2.823100	-1.907162
H	-1.778932	0.835464	1.356000
O	2.248880	-1.172667	1.301221
H	1.597886	-1.591784	1.910046
O	0.093869	-2.060175	2.643098
H	-0.055167	-2.946306	2.975871
H	-0.539387	-1.926259	1.922896
O	1.761443	2.290155	-1.103606
H	1.825323	1.638911	-1.806990
H	0.865934	2.692792	-1.205878
O	1.535574	-2.187174	-1.090469
H	1.069130	-3.022980	-1.024349
H	0.851376	-1.542140	-1.323498
B	-1.407587	-0.265200	-0.323912
F	-0.393204	-0.178754	-1.305609
F	-1.330294	-1.540288	0.289714
F	-2.646414	-0.099549	-0.893558

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	H8	1.001584
O1	H2	1.098178
O1	H3	1.022390
H2	O11	1.334352
H4	O11	0.987994
O5	H6	0.969382
O5	H9	0.960046
O7	H10	0.960948
O7	B22	1.476427
O11	H12	0.984947
O13	H15	0.968317
O13	H14	0.958216
O16	H17	0.960702
O16	H18	0.987174
O19	H20	0.959434
O19	H21	0.968761
B22	F25	1.373546
B22	F24	1.417166
B22	F23	1.414275

Total SCF energy

	Value	Units
Total Energy	-857.97860989	Eh
Nuclear Repulsion	822.76192751	Eh
Electronic Energy	-1680.74053740	Eh
One Electron Energy	-2828.62934452	Eh
Two Electron Energy	1147.88880713	Eh
Potential Energy	-1710.78287808	Eh
Kinetic Energy	852.80426819	Eh
Virial Ratio	2.00606744

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.65663	-12.86563	-0.20900
y	2.72772	-3.73462	-1.00690
z	5.14294	-4.83409	0.30885
μ [Debye]			2.72922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97860989	Eh
Dispersion correction	-0.01046914	Eh
Final Single Point Energy	-857.89905769	Eh
Nuclear Repulsion	822.76192751	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF62_orca
O	1.436128	1.109997	1.130824
H	1.863453	0.100681	1.200304
H	1.685350	1.580656	0.258111
H	2.108506	-1.611222	0.427040
O	-0.827057	3.077164	-1.122258
H	-1.114539	2.446229	-0.444743
O	-1.117080	0.796263	0.660191
H	0.441064	1.004780	1.087097
H	-1.317866	2.822281	-1.906992
H	-1.778931	0.835576	1.355773
O	2.248844	-1.172682	1.301181
H	1.597925	-1.592126	1.909872
O	0.093957	-2.060060	2.642943
H	-0.055215	-2.946029	2.976094
H	-0.539736	-1.926078	1.923140
O	1.761668	2.290002	-1.103644
H	1.824850	1.638691	-1.807025
H	0.866330	2.693137	-1.205468
O	1.535602	-2.187097	-1.090450
H	1.069637	-3.023223	-1.024981
H	0.850992	-1.542299	-1.322890
B	-1.407546	-0.265206	-0.324039
F	-0.393263	-0.178652	-1.305825
F	-1.330045	-1.540274	0.289656
F	-2.646424	-0.099770	-0.893618

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	H8	1.001566
O1	H2	1.098250
O1	H3	1.022379
H2	O11	1.334225
H4	O11	0.987995
O5	H6	0.969408
O5	H9	0.960035
O7	H10	0.960951
O7	B22	1.476413
O11	H12	0.984954
O13	H15	0.968315
O13	H14	0.958219
O16	H17	0.960699
O16	H18	0.987176
O19	H20	0.959435
O19	H21	0.968754
B22	F25	1.373538
B22	F24	1.417190
B22	F23	1.414272

Total SCF energy

	Value	Units
Total Energy	-857.97861560	Eh
Nuclear Repulsion	822.77263898	Eh
Electronic Energy	-1680.75125458	Eh
One Electron Energy	-2828.65281932	Eh
Two Electron Energy	1147.90156474	Eh
Potential Energy	-1710.78302291	Eh
Kinetic Energy	852.80440731	Eh
Virial Ratio	2.00606729

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.65513	-12.86562	-0.21049
y	2.72846	-3.73487	-1.00641
z	5.14541	-4.83445	0.31096
μ [Debye]			2.73035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9786156	Eh
Dispersion correction	-0.01046923	Eh
Final Single Point Energy	-857.89906224	Eh
Nuclear Repulsion	822.77263898	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF62_orca
O	1.436128	1.109997	1.130824
H	1.863453	0.100681	1.200304
H	1.685350	1.580656	0.258111
H	2.108506	-1.611222	0.427040
O	-0.827057	3.077164	-1.122258
H	-1.114539	2.446229	-0.444743
O	-1.117080	0.796263	0.660191
H	0.441064	1.004780	1.087097
H	-1.317866	2.822281	-1.906992
H	-1.778931	0.835576	1.355773
O	2.248844	-1.172682	1.301181
H	1.597925	-1.592126	1.909872
O	0.093957	-2.060060	2.642943
H	-0.055215	-2.946029	2.976094
H	-0.539736	-1.926078	1.923140
O	1.761668	2.290002	-1.103644
H	1.824850	1.638691	-1.807025
H	0.866330	2.693137	-1.205468
O	1.535602	-2.187097	-1.090450
H	1.069637	-3.023223	-1.024981
H	0.850992	-1.542299	-1.322890
B	-1.407546	-0.265206	-0.324039
F	-0.393263	-0.178652	-1.305825
F	-1.330045	-1.540274	0.289656
F	-2.646424	-0.099770	-0.893618

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	H8	1.001566
O1	H2	1.098250
O1	H3	1.022379
H2	O11	1.334225
H4	O11	0.987995
O5	H6	0.969408
O5	H9	0.960035
O7	H10	0.960951
O7	B22	1.476413
O11	H12	0.984954
O13	H15	0.968315
O13	H14	0.958219
O16	H17	0.960699
O16	H18	0.987176
O19	H20	0.959435
O19	H21	0.968754
B22	F25	1.373538
B22	F24	1.417190
B22	F23	1.414272

Total SCF energy

	Value	Units
Total Energy	-857.97860822	Eh
Nuclear Repulsion	822.77263898	Eh
Electronic Energy	-1680.75124719	Eh
One Electron Energy	-2828.65258844	Eh
Two Electron Energy	1147.90134124	Eh
Potential Energy	-1710.78282537	Eh
Kinetic Energy	852.80421716	Eh
Virial Ratio	2.00606750

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.65513	-12.86552	-0.21039
y	2.72846	-3.73497	-1.00651
z	5.14541	-4.83453	0.31088
μ [Debye]			2.73048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97860822	Eh
Dispersion correction	-0.01046923	Eh
Final Single Point Energy	-857.89905486	Eh
Nuclear Repulsion	822.77263898	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/gas CONF62_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496591
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 )

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