/4H2O/4H2O-BF3/gas CONF6_orca

Title:	/4H2O/4H2O-BF3/gas CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499120
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H8BF3O4
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF6_orca
B	-0.099526	-0.801663	-0.420562
F	-0.804003	-1.315391	0.661263
F	1.244516	-1.073497	-0.308524
F	-0.620655	-1.194904	-1.630736
O	-0.287327	0.740127	-0.348456
H	0.323116	1.182321	0.348899
H	-0.257933	1.187824	-1.237743
H	-0.210798	-0.816724	2.481153
O	-0.368531	1.630833	-2.815659
H	-1.274009	1.881074	-3.016698
O	1.189114	1.583826	1.513810
H	2.077613	1.257710	1.344744
H	-0.239615	0.778181	-3.245014
H	0.836877	1.014710	2.240782
O	0.072000	-0.202183	3.172206
H	-0.736730	0.091141	3.596933

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	1.375825
B1	F2	1.389442
B1	O5	1.554858
B1	F4	1.375040
O5	H7	0.996056
O5	H6	1.026879
H8	O15	0.967052
O9	H13	0.963317
O9	H10	0.960691
O11	H14	0.988156
O11	H12	0.961439
O15	H16	0.959415

Total SCF energy

	Value	Units
Total Energy	-629.11315252	Eh
Nuclear Repulsion	452.87312997	Eh
Electronic Energy	-1081.98628249	Eh
One Electron Energy	-1775.33431924	Eh
Two Electron Energy	693.34803675	Eh
Potential Energy	-1254.48466629	Eh
Kinetic Energy	625.37151377	Eh
Virial Ratio	2.00598307

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.57314	-1.15900	-0.58586
y	10.44220	-9.08755	1.35466
z	3.93823	-4.19454	-0.25631
μ [Debye]			3.80763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11315252	Eh
Dispersion correction	-0.00538076	Eh
Final Single Point Energy	-629.06134554	Eh
Nuclear Repulsion	452.87312997	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF6_orca
B	-0.097212	-0.802861	-0.421159
F	-0.800659	-1.318017	0.660751
F	1.247277	-1.073694	-0.309862
F	-0.618612	-1.195399	-1.631668
O	-0.287068	0.738234	-0.347911
H	0.321442	1.182182	0.349436
H	-0.258425	1.187468	-1.236237
H	-0.212641	-0.815066	2.481040
O	-0.368136	1.630236	-2.815381
H	-1.273545	1.884672	-3.012467
O	1.190724	1.583104	1.512582
H	2.078379	1.253638	1.344613
H	-0.244685	0.777965	-3.246089
H	0.836335	1.016888	2.241191
O	0.069966	-0.200662	3.172556
H	-0.739035	0.094696	3.595008

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	1.376004
B1	F2	1.389515
B1	O5	1.554472
B1	F4	1.375237
O5	H7	0.995869
O5	H6	1.026483
H8	O15	0.967240
O9	H13	0.962868
O9	H10	0.960909
O11	H14	0.988465
O11	H12	0.961609
O15	H16	0.959263

Total SCF energy

	Value	Units
Total Energy	-629.11314305	Eh
Nuclear Repulsion	452.85055547	Eh
Electronic Energy	-1081.96369852	Eh
One Electron Energy	-1775.28805157	Eh
Two Electron Energy	693.32435305	Eh
Potential Energy	-1254.48376630	Eh
Kinetic Energy	625.37062326	Eh
Virial Ratio	2.00598448

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54883	-1.14482	-0.59598
y	10.45477	-9.09364	1.36113
z	3.94612	-4.19903	-0.25291
μ [Debye]			3.83116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11314305	Eh
Dispersion correction	-0.00538065	Eh
Final Single Point Energy	-629.06134584	Eh
Nuclear Repulsion	452.85055547	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF6_orca
B	-0.097212	-0.802861	-0.421159
F	-0.800659	-1.318017	0.660751
F	1.247277	-1.073694	-0.309862
F	-0.618612	-1.195399	-1.631668
O	-0.287068	0.738234	-0.347911
H	0.321442	1.182182	0.349436
H	-0.258425	1.187468	-1.236237
H	-0.212641	-0.815066	2.481040
O	-0.368136	1.630236	-2.815381
H	-1.273545	1.884672	-3.012467
O	1.190724	1.583104	1.512582
H	2.078379	1.253638	1.344613
H	-0.244685	0.777965	-3.246089
H	0.836335	1.016888	2.241191
O	0.069966	-0.200662	3.172556
H	-0.739035	0.094696	3.595008

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	1.376004
B1	F2	1.389515
B1	O5	1.554472
B1	F4	1.375237
O5	H7	0.995869
O5	H6	1.026483
H8	O15	0.967240
O9	H13	0.962868
O9	H10	0.960909
O11	H14	0.988465
O11	H12	0.961609
O15	H16	0.959263

Total SCF energy

	Value	Units
Total Energy	-629.11314507	Eh
Nuclear Repulsion	452.85055547	Eh
Electronic Energy	-1081.96370054	Eh
One Electron Energy	-1775.28812696	Eh
Two Electron Energy	693.32442642	Eh
Potential Energy	-1254.48386876	Eh
Kinetic Energy	625.37072369	Eh
Virial Ratio	2.00598432

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54883	-1.14464	-0.59580
y	10.45477	-9.09374	1.36103
z	3.94612	-4.19911	-0.25299
μ [Debye]			3.83077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11314507	Eh
Dispersion correction	-0.00538065	Eh
Final Single Point Energy	-629.06134786	Eh
Nuclear Repulsion	452.85055547	Eh

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