/9H2O/7H2O-OH-H3O-BF3/gas CONF220

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF220_orca
B	-0.064767	-1.051604	1.434188
F	-1.022126	-0.572404	0.525986
F	-0.684611	-1.682798	2.492455
F	0.771393	-1.994926	0.765567
O	0.741456	0.098044	1.861670
H	1.377869	-0.158200	2.534900
H	-1.220053	3.053993	1.485006
H	-0.263523	-2.237728	-2.368697
O	-1.336826	3.617964	0.674311
H	-0.634414	3.029498	-0.533093
O	-0.584331	-3.376222	-1.201811
H	-1.495544	-3.372298	-0.899490
H	-1.055535	4.503190	0.913070
H	-0.074389	-3.060875	-0.437803
O	0.003927	-1.495155	-2.969841
H	0.011430	-1.847796	-3.862003
O	1.814231	1.450481	-0.312114
H	2.122759	0.705397	-0.887504
H	1.512420	1.018266	0.512590
O	2.410843	-0.750539	-1.700870
H	2.390097	-1.399985	-0.992683
H	1.638779	-0.968772	-2.252292
O	-1.570960	0.582254	-2.037044
H	-1.044815	-0.081792	-2.523511
H	-1.722086	0.170785	-1.177220
O	-0.136970	2.559147	-1.292420
H	0.740875	2.093007	-0.881828
H	-0.733463	1.819733	-1.663471
O	-0.915485	2.083749	2.768458
H	-0.290752	1.380905	2.495664
H	-1.692139	1.615389	3.081958

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	1.426911
B1	O5	1.467797
B1	F2	1.403923
B1	F3	1.379326
O5	H6	0.961208
H7	O9	0.994447
H8	O15	0.992128
O9	H13	0.959039
H10	O26	1.022379
O11	H12	0.960064
O11	H14	0.971181
O15	H16	0.959357
O17	H19	0.978793
O17	H18	0.990663
O20	H21	0.961114
O20	H22	0.973537
O23	H25	0.965113
O23	H24	0.976952
O26	H27	1.075400
O26	H28	1.019910
O29	H30	0.979131
O29	H31	0.959601

Total SCF energy

	Value	Units
Total Energy	-1010.56090129	Eh
Nuclear Repulsion	1090.85641460	Eh
Electronic Energy	-2101.41731589	Eh
One Electron Energy	-3574.50757415	Eh
Two Electron Energy	1473.09025827	Eh
Potential Energy	-2015.00707845	Eh
Kinetic Energy	1004.44617716	Eh
Virial Ratio	2.00608766

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22527	-1.57220	-0.34692
y	11.23539	-11.20198	0.03341
z	-12.38249	12.00087	-0.38161
μ [Debye]			1.31365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56090129	Eh
Dispersion correction	-0.0131614	Eh
Final Single Point Energy	-1010.4646098	Eh
Nuclear Repulsion	1090.8564146	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF220_orca
B	-0.064580	-1.051606	1.434312
F	-1.021903	-0.572688	0.525905
F	-0.684388	-1.682853	2.492557
F	0.771929	-1.994734	0.765922
O	0.741354	0.098309	1.861751
H	1.377484	-0.157640	2.535347
H	-1.220923	3.053864	1.484601
H	-0.262111	-2.238474	-2.369049
O	-1.336448	3.618623	0.674254
H	-0.634008	3.029454	-0.532855
O	-0.583740	-3.376075	-1.201736
H	-1.495005	-3.373899	-0.899624
H	-1.053128	4.502972	0.913656
H	-0.074511	-3.060381	-0.437439
O	0.003178	-1.494873	-2.969867
H	0.010973	-1.846948	-3.862245
O	1.814260	1.450353	-0.312154
H	2.122467	0.705158	-0.887572
H	1.512635	1.018260	0.512683
O	2.410906	-0.750736	-1.701139
H	2.389606	-1.400429	-0.993142
H	1.638429	-0.967879	-2.252460
O	-1.571297	0.582349	-2.036576
H	-1.044970	-0.081551	-2.523053
H	-1.722521	0.170686	-1.176955
O	-0.136944	2.559063	-1.292375
H	0.740813	2.092216	-0.882434
H	-0.733862	1.819993	-1.663530
O	-0.915964	2.083823	2.768225
H	-0.291300	1.380596	2.496222
H	-1.693154	1.615770	3.080900

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	1.426879
B1	O5	1.467835
B1	F2	1.403935
B1	F3	1.379318
O5	H6	0.961199
H7	O9	0.994465
H8	O15	0.992120
O9	H13	0.958987
H10	O26	1.022356
O11	H12	0.960042
O11	H14	0.971147
O15	H16	0.959352
O17	H19	0.978794
O17	H18	0.990663
O20	H21	0.961153
O20	H22	0.973564
O23	H25	0.965030
O23	H24	0.976956
O26	H27	1.075386
O26	H28	1.019947
O29	H30	0.979142
O29	H31	0.959616

Total SCF energy

	Value	Units
Total Energy	-1010.56090161	Eh
Nuclear Repulsion	1090.85080114	Eh
Electronic Energy	-2101.41170275	Eh
One Electron Energy	-3574.49601566	Eh
Two Electron Energy	1473.08431291	Eh
Potential Energy	-2015.00725518	Eh
Kinetic Energy	1004.44635356	Eh
Virial Ratio	2.00608748

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22302	-1.56994	-0.34692
y	11.23383	-11.20288	0.03095
z	-12.38394	12.00190	-0.38204
μ [Debye]			1.31406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56090161	Eh
Dispersion correction	-0.0131612	Eh
Final Single Point Energy	-1010.46461117	Eh
Nuclear Repulsion	1090.85080114	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF220_orca
B	-0.064580	-1.051606	1.434312
F	-1.021903	-0.572688	0.525905
F	-0.684388	-1.682853	2.492557
F	0.771929	-1.994734	0.765922
O	0.741354	0.098309	1.861751
H	1.377484	-0.157640	2.535347
H	-1.220923	3.053864	1.484601
H	-0.262111	-2.238474	-2.369049
O	-1.336448	3.618623	0.674254
H	-0.634008	3.029454	-0.532855
O	-0.583740	-3.376075	-1.201736
H	-1.495005	-3.373899	-0.899624
H	-1.053128	4.502972	0.913656
H	-0.074511	-3.060381	-0.437439
O	0.003178	-1.494873	-2.969867
H	0.010973	-1.846948	-3.862245
O	1.814260	1.450353	-0.312154
H	2.122467	0.705158	-0.887572
H	1.512635	1.018260	0.512683
O	2.410906	-0.750736	-1.701139
H	2.389606	-1.400429	-0.993142
H	1.638429	-0.967879	-2.252460
O	-1.571297	0.582349	-2.036576
H	-1.044970	-0.081551	-2.523053
H	-1.722521	0.170686	-1.176955
O	-0.136944	2.559063	-1.292375
H	0.740813	2.092216	-0.882434
H	-0.733862	1.819993	-1.663530
O	-0.915964	2.083823	2.768225
H	-0.291300	1.380596	2.496222
H	-1.693154	1.615770	3.080900

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	1.426879
B1	O5	1.467835
B1	F2	1.403935
B1	F3	1.379318
O5	H6	0.961199
H7	O9	0.994465
H8	O15	0.992120
O9	H13	0.958987
H10	O26	1.022356
O11	H12	0.960042
O11	H14	0.971147
O15	H16	0.959352
O17	H19	0.978794
O17	H18	0.990663
O20	H21	0.961153
O20	H22	0.973564
O23	H25	0.965030
O23	H24	0.976956
O26	H27	1.075386
O26	H28	1.019947
O29	H30	0.979142
O29	H31	0.959616

Total SCF energy

	Value	Units
Total Energy	-1010.56090048	Eh
Nuclear Repulsion	1090.85080114	Eh
Electronic Energy	-2101.41170161	Eh
One Electron Energy	-3574.49605824	Eh
Two Electron Energy	1473.08435663	Eh
Potential Energy	-2015.00724367	Eh
Kinetic Energy	1004.44634319	Eh
Virial Ratio	2.00608749

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22302	-1.56998	-0.34696
y	11.23383	-11.20278	0.03105
z	-12.38394	12.00192	-0.38202
μ [Debye]			1.31410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56090048	Eh
Dispersion correction	-0.0131612	Eh
Final Single Point Energy	-1010.46461003	Eh
Nuclear Repulsion	1090.85080114	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF220_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497694
Program:	Orca 5.0.4 - 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