/7H2O/7H2O-BF3/gas CONF169

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF169_orca
O	0.351601	1.704657	1.360420
H	1.014622	0.964579	1.538702
H	0.667286	2.180598	0.506213
H	2.493061	-0.385960	2.416867
O	2.872956	0.671737	-1.236480
H	3.011205	0.349111	-0.337822
O	-1.806494	0.616484	1.081295
H	-0.619393	1.261970	1.221138
H	2.329581	-0.018069	-1.657510
H	-2.590147	1.119024	1.315540
O	2.064508	-0.210932	1.576301
H	1.623727	-1.068571	1.285593
O	1.007687	-1.291942	-1.960159
H	0.170735	-0.837759	-1.741000
H	0.872285	-1.718642	-2.808412
O	1.284122	2.714967	-0.754573
H	1.791211	3.525158	-0.674571
H	1.913846	2.004895	-1.053103
O	0.917246	-2.342688	0.684498
H	1.062568	-2.273014	-0.272471
H	-0.044091	-2.256231	0.776274
B	-2.073755	-0.330676	-0.027174
F	-1.169702	-0.026891	-1.081679
F	-1.801526	-1.636953	0.409320
F	-3.371044	-0.206074	-0.454387

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	1.076197
O1	H3	1.027544
O1	H2	1.009503
H4	O11	0.959606
O5	H6	0.964773
O5	H9	0.973835
O7	H10	0.959963
O7	B22	1.482310
O11	H12	1.007146
O13	H14	0.977139
O13	H15	0.959135
O16	H17	0.959140
O16	H18	0.994924
O19	H20	0.970445
O19	H21	0.969570
B22	F23	1.421822
B22	F24	1.403921
B22	F25	1.371494

Total SCF energy

	Value	Units
Total Energy	-857.98347603	Eh
Nuclear Repulsion	814.90508750	Eh
Electronic Energy	-1672.88856353	Eh
One Electron Energy	-2813.50634880	Eh
Two Electron Energy	1140.61778527	Eh
Potential Energy	-1710.77686626	Eh
Kinetic Energy	852.79339024	Eh
Virial Ratio	2.00608598

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.49566	-19.59797	1.89770
y	5.00311	-4.18525	0.81786
z	2.01752	-1.52563	0.49189
μ [Debye]			5.39922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98347603	Eh
Dispersion correction	-0.01018933	Eh
Final Single Point Energy	-857.90216923	Eh
Nuclear Repulsion	814.9050875	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF169_orca
O	0.351238	1.704144	1.358853
H	1.014193	0.964257	1.538221
H	0.666868	2.179541	0.504339
H	2.492915	-0.385998	2.418413
O	2.873865	0.672351	-1.236555
H	3.012766	0.349398	-0.338082
O	-1.806587	0.615829	1.081268
H	-0.620011	1.261402	1.220745
H	2.330337	-0.017395	-1.657387
H	-2.589562	1.117950	1.316400
O	2.063825	-0.210838	1.578131
H	1.629871	-1.070747	1.283502
O	1.008312	-1.290713	-1.959452
H	0.170679	-0.837342	-1.741433
H	0.873859	-1.718653	-2.807266
O	1.284825	2.715107	-0.754989
H	1.792261	3.524971	-0.674145
H	1.914509	2.004804	-1.053408
O	0.916124	-2.342013	0.685055
H	1.061430	-2.271499	-0.271895
H	-0.045029	-2.255728	0.777249
B	-2.075101	-0.330700	-0.027120
F	-1.173343	-0.026433	-1.083987
F	-1.802786	-1.636723	0.408392
F	-3.373365	-0.206190	-0.452015

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	1.076299
O1	H3	1.027530
O1	H2	1.009512
H4	O11	0.959621
O5	H6	0.964804
O5	H9	0.973792
O7	H10	0.959407
O7	B22	1.482073
O11	H12	1.007257
O13	H14	0.977091
O13	H15	0.959166
O16	H17	0.959118
O16	H18	0.995031
O19	H20	0.970484
O19	H21	0.969412
B22	F23	1.422221
B22	F24	1.403397
B22	F25	1.371688

Total SCF energy

	Value	Units
Total Energy	-857.98343933	Eh
Nuclear Repulsion	814.81097354	Eh
Electronic Energy	-1672.79441287	Eh
One Electron Energy	-2813.31967122	Eh
Two Electron Energy	1140.52525835	Eh
Potential Energy	-1710.77772089	Eh
Kinetic Energy	852.79428157	Eh
Virial Ratio	2.00608489

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.51861	-19.61086	1.90775
y	4.99894	-4.18641	0.81252
z	2.01812	-1.52747	0.49065
μ [Debye]			5.41615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98343933	Eh
Dispersion correction	-0.01018666	Eh
Final Single Point Energy	-857.90216713	Eh
Nuclear Repulsion	814.81097354	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF169_orca
O	0.351686	1.703124	1.357281
H	1.015010	0.963656	1.537205
H	0.667522	2.179210	0.503226
H	2.492720	-0.386338	2.418725
O	2.875105	0.672816	-1.236381
H	3.014065	0.350140	-0.337807
O	-1.806134	0.614935	1.081073
H	-0.619589	1.260022	1.219217
H	2.331104	-0.016783	-1.656817
H	-2.588499	1.116894	1.317476
O	2.065068	-0.211306	1.577653
H	1.626189	-1.069521	1.285595
O	1.008776	-1.289291	-1.958431
H	0.170686	-0.836115	-1.741985
H	0.875410	-1.718375	-2.805871
O	1.285522	2.715025	-0.755689
H	1.792741	3.524955	-0.674228
H	1.915764	2.004911	-1.053621
O	0.916389	-2.341895	0.685101
H	1.061102	-2.270209	-0.271857
H	-0.044726	-2.256636	0.778061
B	-2.076633	-0.331079	-0.026988
F	-1.177661	-0.025882	-1.086432
F	-1.803407	-1.636871	0.407165
F	-3.376117	-0.206608	-0.448855

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	1.076465
O1	H3	1.027531
O1	H2	1.009547
H4	O11	0.959648
O5	H6	0.964813
O5	H9	0.973781
O7	H10	0.959137
O7	B22	1.481861
O11	H12	1.007197
O13	H14	0.977043
O13	H15	0.959195
O16	H17	0.959111
O16	H18	0.995103
O19	H20	0.970489
O19	H21	0.969357
B22	F23	1.422574
B22	F24	1.402938
B22	F25	1.371905

Total SCF energy

	Value	Units
Total Energy	-857.98342671	Eh
Nuclear Repulsion	814.72401554	Eh
Electronic Energy	-1672.70744225	Eh
One Electron Energy	-2813.14460365	Eh
Two Electron Energy	1140.43716140	Eh
Potential Energy	-1710.77857933	Eh
Kinetic Energy	852.79515262	Eh
Virial Ratio	2.00608385

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.53517	-19.62568	1.90948
y	5.00057	-4.18941	0.81116
z	2.02208	-1.52801	0.49408
μ [Debye]			5.42078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98342671	Eh
Dispersion correction	-0.0101857	Eh
Final Single Point Energy	-857.90216903	Eh
Nuclear Repulsion	814.72401554	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF169_orca
O	0.351686	1.703124	1.357281
H	1.015010	0.963656	1.537205
H	0.667522	2.179210	0.503226
H	2.492720	-0.386338	2.418725
O	2.875105	0.672816	-1.236381
H	3.014065	0.350140	-0.337807
O	-1.806134	0.614935	1.081073
H	-0.619589	1.260022	1.219217
H	2.331104	-0.016783	-1.656817
H	-2.588499	1.116894	1.317476
O	2.065068	-0.211306	1.577653
H	1.626189	-1.069521	1.285595
O	1.008776	-1.289291	-1.958431
H	0.170686	-0.836115	-1.741985
H	0.875410	-1.718375	-2.805871
O	1.285522	2.715025	-0.755689
H	1.792741	3.524955	-0.674228
H	1.915764	2.004911	-1.053621
O	0.916389	-2.341895	0.685101
H	1.061102	-2.270209	-0.271857
H	-0.044726	-2.256636	0.778061
B	-2.076633	-0.331079	-0.026988
F	-1.177661	-0.025882	-1.086432
F	-1.803407	-1.636871	0.407165
F	-3.376117	-0.206608	-0.448855

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	1.076465
O1	H3	1.027531
O1	H2	1.009547
H4	O11	0.959648
O5	H6	0.964813
O5	H9	0.973781
O7	H10	0.959137
O7	B22	1.481861
O11	H12	1.007197
O13	H14	0.977043
O13	H15	0.959195
O16	H17	0.959111
O16	H18	0.995103
O19	H20	0.970489
O19	H21	0.969357
B22	F23	1.422574
B22	F24	1.402938
B22	F25	1.371905

Total SCF energy

	Value	Units
Total Energy	-857.98342600	Eh
Nuclear Repulsion	814.72401554	Eh
Electronic Energy	-1672.70744153	Eh
One Electron Energy	-2813.14470238	Eh
Two Electron Energy	1140.43726085	Eh
Potential Energy	-1710.77852449	Eh
Kinetic Energy	852.79509849	Eh
Virial Ratio	2.00608391

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.53517	-19.62566	1.90950
y	5.00057	-4.18939	0.81118
z	2.02208	-1.52811	0.49397
μ [Debye]			5.42078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.983426	Eh
Dispersion correction	-0.0101857	Eh
Final Single Point Energy	-857.90216832	Eh
Nuclear Repulsion	814.72401554	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/gas CONF169_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496521
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