/9H2O/9Agua-BF3/gas CONF41

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF41_orca
B	-0.076738	-1.900173	-0.798257
F	0.372581	-2.838363	-1.683874
F	-1.095835	-2.345663	0.022132
F	1.017126	-1.468119	0.007310
O	-0.582954	-0.718324	-1.583276
H	-1.206974	0.028520	-1.151930
H	0.158038	-0.263825	-2.087429
H	-2.259977	1.986603	2.465652
H	2.655932	2.748209	-0.479098
H	1.161951	-1.349471	1.678586
O	1.462683	0.475824	-2.638783
H	1.782664	0.994045	-1.870891
O	-1.939614	1.147126	-0.735806
H	-1.511633	1.941058	-1.132167
H	2.113521	-0.210706	-2.803663
H	-1.925207	1.284767	0.233851
O	1.895364	2.169230	-0.559281
H	1.624625	1.932800	0.377280
O	-1.645275	1.450050	1.961112
H	-1.718228	0.515520	2.305917
O	1.157422	-1.087777	2.618886
H	1.769026	-1.670641	3.072508
O	-0.433021	3.128081	-1.797897
H	-0.275167	2.930783	-2.724010
H	0.413644	2.944924	-1.352013
O	-1.637929	-1.041000	2.734555
H	-0.688324	-1.172919	2.901887
H	-1.817515	-1.582529	1.957786
O	1.155766	1.704601	1.884891
H	1.355566	0.827064	2.243766
H	0.187996	1.782178	1.962547

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	F3	1.382049
B1	O5	1.506412
B1	F4	1.425534
B1	F2	1.366165
O5	H7	1.004892
O5	H6	1.064536
H8	O19	0.959327
H9	O17	0.959223
H10	O21	0.976047
O11	H15	0.960260
O11	H12	0.980102
O13	H16	0.979483
O13	H14	0.985189
O17	H18	1.003168
O19	H20	0.998779
O21	H22	0.958938
O23	H24	0.959963
O23	H25	0.974269
O26	H27	0.973217
O26	H28	0.963782
O29	H30	0.968908
O29	H31	0.973975

Total SCF energy

	Value	Units
Total Energy	-1010.55843377	Eh
Nuclear Repulsion	1095.56372961	Eh
Electronic Energy	-2106.12216338	Eh
One Electron Energy	-3584.01387935	Eh
Two Electron Energy	1477.89171598	Eh
Potential Energy	-2015.00880278	Eh
Kinetic Energy	1004.45036901	Eh
Virial Ratio	2.00608100

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.63093	-0.02825	1.60268
y	21.55488	-20.14382	1.41106
z	7.66698	-6.72629	0.94070
μ [Debye]			5.93093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55843377	Eh
Dispersion correction	-0.01336801	Eh
Final Single Point Energy	-1010.46090532	Eh
Nuclear Repulsion	1095.56372961	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF41_orca
B	-0.077302	-1.899494	-0.798455
F	0.373216	-2.837995	-1.683349
F	-1.097250	-2.345506	0.020430
F	1.015701	-1.466857	0.007931
O	-0.583257	-0.717661	-1.583979
H	-1.208512	0.028722	-1.153783
H	0.158181	-0.262797	-2.087175
H	-2.259156	1.986075	2.466057
H	2.655673	2.749165	-0.478039
H	1.160642	-1.349655	1.679308
O	1.463733	0.475658	-2.638438
H	1.782291	0.993475	-1.869731
O	-1.939868	1.147603	-0.735666
H	-1.511695	1.941356	-1.131975
H	2.114093	-0.211769	-2.801688
H	-1.924362	1.284480	0.234056
O	1.895645	2.169740	-0.559510
H	1.622510	1.933545	0.376550
O	-1.643992	1.449887	1.961690
H	-1.719091	0.514717	2.304178
O	1.158176	-1.087865	2.619503
H	1.770138	-1.671140	3.072001
O	-0.433186	3.128203	-1.799001
H	-0.274910	2.929374	-2.724620
H	0.412557	2.943813	-1.351940
O	-1.637638	-1.041118	2.735096
H	-0.687958	-1.173030	2.902233
H	-1.817116	-1.582639	1.958284
O	1.156790	1.704864	1.885206
H	1.356527	0.827071	2.243500
H	0.188939	1.781657	1.961598

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	F3	1.381953
B1	O5	1.506575
B1	F4	1.425513
B1	F2	1.366304
O5	H7	1.004907
O5	H6	1.064472
H8	O19	0.959328
H9	O17	0.959173
H10	O21	0.975965
O11	H15	0.960299
O11	H12	0.980063
O13	H16	0.979457
O13	H14	0.985107
O17	H18	1.003294
O19	H20	0.998740
O21	H22	0.958886
O23	H24	0.959872
O23	H25	0.974240
O26	H27	0.973256
O26	H28	0.963792
O29	H30	0.968912
O29	H31	0.973893

Total SCF energy

	Value	Units
Total Energy	-1010.55841847	Eh
Nuclear Repulsion	1095.52856192	Eh
Electronic Energy	-2106.08698039	Eh
One Electron Energy	-3583.93264989	Eh
Two Electron Energy	1477.84566950	Eh
Potential Energy	-2015.00858112	Eh
Kinetic Energy	1004.45016265	Eh
Virial Ratio	2.00608119

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.63151	-0.03415	1.59737
y	21.54542	-20.13957	1.40585
z	7.66814	-6.72704	0.94110
μ [Debye]			5.91406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55841847	Eh
Dispersion correction	-0.01336884	Eh
Final Single Point Energy	-1010.4609056	Eh
Nuclear Repulsion	1095.52856192	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF41_orca
B	-0.077302	-1.899494	-0.798455
F	0.373216	-2.837995	-1.683349
F	-1.097250	-2.345506	0.020430
F	1.015701	-1.466857	0.007931
O	-0.583257	-0.717661	-1.583979
H	-1.208512	0.028722	-1.153783
H	0.158181	-0.262797	-2.087175
H	-2.259156	1.986075	2.466057
H	2.655673	2.749165	-0.478039
H	1.160642	-1.349655	1.679308
O	1.463733	0.475658	-2.638438
H	1.782291	0.993475	-1.869731
O	-1.939868	1.147603	-0.735666
H	-1.511695	1.941356	-1.131975
H	2.114093	-0.211769	-2.801688
H	-1.924362	1.284480	0.234056
O	1.895645	2.169740	-0.559510
H	1.622510	1.933545	0.376550
O	-1.643992	1.449887	1.961690
H	-1.719091	0.514717	2.304178
O	1.158176	-1.087865	2.619503
H	1.770138	-1.671140	3.072001
O	-0.433186	3.128203	-1.799001
H	-0.274910	2.929374	-2.724620
H	0.412557	2.943813	-1.351940
O	-1.637638	-1.041118	2.735096
H	-0.687958	-1.173030	2.902233
H	-1.817116	-1.582639	1.958284
O	1.156790	1.704864	1.885206
H	1.356527	0.827071	2.243500
H	0.188939	1.781657	1.961598

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	F3	1.381953
B1	O5	1.506575
B1	F4	1.425513
B1	F2	1.366304
O5	H7	1.004907
O5	H6	1.064472
H8	O19	0.959328
H9	O17	0.959173
H10	O21	0.975965
O11	H15	0.960299
O11	H12	0.980063
O13	H16	0.979457
O13	H14	0.985107
O17	H18	1.003294
O19	H20	0.998740
O21	H22	0.958886
O23	H24	0.959872
O23	H25	0.974240
O26	H27	0.973256
O26	H28	0.963792
O29	H30	0.968912
O29	H31	0.973893

Total SCF energy

	Value	Units
Total Energy	-1010.55842017	Eh
Nuclear Repulsion	1095.52856192	Eh
Electronic Energy	-2106.08698209	Eh
One Electron Energy	-3583.93301233	Eh
Two Electron Energy	1477.84603025	Eh
Potential Energy	-2015.00869537	Eh
Kinetic Energy	1004.45027520	Eh
Virial Ratio	2.00608108

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.63151	-0.03407	1.59744
y	21.54542	-20.13956	1.40586
z	7.66814	-6.72702	0.94112
μ [Debye]			5.91424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55842017	Eh
Dispersion correction	-0.01336884	Eh
Final Single Point Energy	-1010.4609073	Eh
Nuclear Repulsion	1095.52856192	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF41_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498086
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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