/5H2O/5H2O-BF3/gas CONF54

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF54_orca
H	1.935644	-0.096505	-0.742508
O	0.566824	2.249796	0.535677
H	-0.396090	2.512728	0.454638
O	-3.008737	0.309573	0.614612
H	-2.815055	-0.052736	1.483659
H	0.733873	2.163071	1.477383
H	-2.476451	-0.232609	0.012816
O	0.964290	0.092796	-0.640227
H	0.802727	0.997391	-0.151894
O	-1.973114	2.762075	0.423202
H	-2.317477	3.174425	-0.370259
H	-2.426200	1.888092	0.502623
O	3.468744	-0.706001	-0.881932
H	3.827081	-0.887783	-0.009255
H	3.256761	-1.571064	-1.248052
B	0.158555	-1.121737	-0.151073
F	-0.035659	-0.996109	1.209867
F	-1.062988	-1.096136	-0.820292
F	0.898104	-2.236442	-0.478155

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.994899
O2	H6	0.960332
O2	H3	1.001451
O4	H7	0.969251
O4	H5	0.961261
O8	B16	1.537391
O8	H9	1.040607
O10	H11	0.958227
O10	H12	0.987644
O13	H15	0.962972
O13	H14	0.960737
B16	F19	1.377128
B16	F17	1.380456
B16	F18	1.393082

Total SCF energy

	Value	Units
Total Energy	-705.39919533	Eh
Nuclear Repulsion	553.10746492	Eh
Electronic Energy	-1258.50666025	Eh
One Electron Energy	-2080.52046359	Eh
Two Electron Energy	822.01380334	Eh
Potential Energy	-1406.60585310	Eh
Kinetic Energy	701.20665776	Eh
Virial Ratio	2.00597903

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24638	0.81584	1.06222
y	12.75060	-12.15214	0.59846
z	1.55935	-1.03464	0.52471
μ [Debye]			3.37379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39919533	Eh
Dispersion correction	-0.00653036	Eh
Final Single Point Energy	-705.34027422	Eh
Nuclear Repulsion	553.10746492	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF54_orca
H	1.935549	-0.095534	-0.744433
O	0.566694	2.249729	0.534788
H	-0.396628	2.511806	0.455511
O	-3.010025	0.308380	0.613439
H	-2.820085	-0.053236	1.482155
H	0.735337	2.162848	1.476195
H	-2.475597	-0.233112	0.014056
O	0.964650	0.093150	-0.640705
H	0.803694	0.997407	-0.151948
O	-1.972975	2.761625	0.424643
H	-2.317374	3.176678	-0.368069
H	-2.426931	1.888079	0.502053
O	3.468146	-0.707132	-0.882649
H	3.828238	-0.887499	-0.010259
H	3.257639	-1.572916	-1.247379
B	0.159386	-1.121121	-0.150429
F	-0.036368	-0.993751	1.210379
F	-1.061847	-1.096061	-0.820283
F	0.899326	-2.236514	-0.476231

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.994488
O2	H6	0.960331
O2	H3	1.001478
O4	H7	0.968549
O4	H5	0.959954
O8	B16	1.537295
O8	H9	1.040419
O10	H11	0.958787
O10	H12	0.987497
O13	H15	0.962768
O13	H14	0.960866
B16	F19	1.377592
B16	F17	1.380703
B16	F18	1.393105

Total SCF energy

	Value	Units
Total Energy	-705.39918567	Eh
Nuclear Repulsion	553.10918567	Eh
Electronic Energy	-1258.50837134	Eh
One Electron Energy	-2080.52590394	Eh
Two Electron Energy	822.01753260	Eh
Potential Energy	-1406.60787315	Eh
Kinetic Energy	701.20868748	Eh
Virial Ratio	2.00597611

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24272	0.82051	1.06322
y	12.74703	-12.14494	0.60209
z	1.55452	-1.02902	0.52550
μ [Debye]			3.38079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39918567	Eh
Dispersion correction	-0.00652978	Eh
Final Single Point Energy	-705.34028112	Eh
Nuclear Repulsion	553.10918567	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF54_orca
H	1.936142	-0.095627	-0.745118
O	0.567232	2.249545	0.534268
H	-0.396410	2.510964	0.455391
O	-3.011650	0.307888	0.611491
H	-2.825402	-0.053997	1.480938
H	0.736251	2.162231	1.475572
H	-2.475814	-0.233742	0.013543
O	0.965320	0.093045	-0.641328
H	0.804032	0.997788	-0.153478
O	-1.972469	2.761361	0.426321
H	-2.317222	3.177530	-0.365614
H	-2.427141	1.888281	0.503497
O	3.469380	-0.707703	-0.884184
H	3.829454	-0.886628	-0.011506
H	3.257101	-1.574070	-1.246518
B	0.159818	-1.120386	-0.149749
F	-0.036932	-0.990475	1.210755
F	-1.061078	-1.096791	-0.820280
F	0.900214	-2.236385	-0.473166

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.994417
O2	H6	0.960336
O2	H3	1.001582
O4	H7	0.968517
O4	H5	0.959993
O8	B16	1.537172
O8	H9	1.040467
O10	H11	0.958756
O10	H12	0.987396
O13	H15	0.962777
O13	H14	0.960851
B16	F19	1.377766
B16	F17	1.380782
B16	F18	1.393110

Total SCF energy

	Value	Units
Total Energy	-705.39918412	Eh
Nuclear Repulsion	553.07751572	Eh
Electronic Energy	-1258.47669984	Eh
One Electron Energy	-2080.46335550	Eh
Two Electron Energy	821.98665567	Eh
Potential Energy	-1406.60747830	Eh
Kinetic Energy	701.20829418	Eh
Virial Ratio	2.00597667

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23708	0.82130	1.05838
y	12.74113	-12.13786	0.60327
z	1.54875	-1.02162	0.52714
μ [Debye]			3.37396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39918412	Eh
Dispersion correction	-0.00652886	Eh
Final Single Point Energy	-705.34028527	Eh
Nuclear Repulsion	553.07751572	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF54_orca
H	1.936142	-0.095627	-0.745118
O	0.567232	2.249545	0.534268
H	-0.396410	2.510964	0.455391
O	-3.011650	0.307888	0.611491
H	-2.825402	-0.053997	1.480938
H	0.736251	2.162231	1.475572
H	-2.475814	-0.233742	0.013543
O	0.965320	0.093045	-0.641328
H	0.804032	0.997788	-0.153478
O	-1.972469	2.761361	0.426321
H	-2.317222	3.177530	-0.365614
H	-2.427141	1.888281	0.503497
O	3.469380	-0.707703	-0.884184
H	3.829454	-0.886628	-0.011506
H	3.257101	-1.574070	-1.246518
B	0.159818	-1.120386	-0.149749
F	-0.036932	-0.990475	1.210755
F	-1.061078	-1.096791	-0.820280
F	0.900214	-2.236385	-0.473166

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.994417
O2	H6	0.960336
O2	H3	1.001582
O4	H7	0.968517
O4	H5	0.959993
O8	B16	1.537172
O8	H9	1.040467
O10	H11	0.958756
O10	H12	0.987396
O13	H15	0.962777
O13	H14	0.960851
B16	F19	1.377766
B16	F17	1.380782
B16	F18	1.393110

Total SCF energy

	Value	Units
Total Energy	-705.39918376	Eh
Nuclear Repulsion	553.07751572	Eh
Electronic Energy	-1258.47669948	Eh
One Electron Energy	-2080.46333248	Eh
Two Electron Energy	821.98663300	Eh
Potential Energy	-1406.60744666	Eh
Kinetic Energy	701.20826290	Eh
Virial Ratio	2.00597671

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23708	0.82132	1.05840
y	12.74113	-12.13786	0.60327
z	1.54875	-1.02163	0.52712
μ [Debye]			3.37399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39918376	Eh
Dispersion correction	-0.00652886	Eh
Final Single Point Energy	-705.34028491	Eh
Nuclear Repulsion	553.07751572	Eh

Report data

This HTML file

Title:	/5H2O/5H2O-BF3/gas CONF54_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495601
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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