/4H2O/4H2O-BF3/water CONF5_orca

Title:	/4H2O/4H2O-BF3/water CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499074
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF5_orca
B	0.504947	-0.902254	-0.134051
F	0.278861	-0.782020	-1.500267
F	-0.531267	-1.622558	0.459578
F	1.730518	-1.498935	0.102213
O	0.520976	0.453798	0.527949
H	1.322102	1.036793	0.284071
H	-0.364588	0.994750	0.400217
H	-3.624517	-0.366017	1.411713
O	-1.629192	1.683561	0.197651
H	-2.318474	0.980490	0.306740
O	2.573475	1.854377	-0.091537
H	3.317835	1.285462	0.144766
H	-1.643645	1.903449	-0.741865
H	2.563224	1.838326	-1.057739
O	-3.364308	-0.362526	0.484378
H	-2.709371	-1.068720	0.419491

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	F2	1.390006
B1	F4	1.383428
B1	O5	1.509098
B1	F3	1.394623
O5	H6	1.020374
O5	H7	1.045547
H8	O15	0.963157
O9	H10	0.990615
O9	H13	0.965013
O11	H12	0.966217
O11	H14	0.966390
O15	H16	0.965330

Solvation input


CPCM Dielectric	-0.05860436Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-629.14882113	Eh
Nuclear Repulsion	447.49592816	Eh
Electronic Energy	-1076.64474928	Eh
One Electron Energy	-1764.92885046	Eh
Two Electron Energy	688.28410117	Eh
Potential Energy	-1254.44636081	Eh
Kinetic Energy	625.29753968	Eh
Virial Ratio	2.00615912

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.01356	5.07838	0.06482
y	11.10155	-9.14339	1.95816
z	2.08861	-2.18957	-0.10096
μ [Debye]			4.98658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14882113	Eh
Dispersion correction	-0.00524381	Eh
Final Single Point Energy	-629.10054813	Eh
CPCM Dielectric	-0.05860436	Eh
Nuclear Repulsion	447.49592816	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF5_orca
B	0.499158	-0.906553	-0.128930
F	0.271509	-0.785690	-1.494072
F	-0.535527	-1.625975	0.467458
F	1.723671	-1.505635	0.107034
O	0.517831	0.451613	0.527075
H	1.320453	1.030030	0.282296
H	-0.363695	0.996050	0.394879
H	-3.621923	-0.371883	1.407803
O	-1.631458	1.683419	0.201197
H	-2.320488	0.979118	0.299112
O	2.571440	1.847417	-0.097225
H	3.324342	1.293206	0.143459
H	-1.651672	1.922187	-0.733479
H	2.584190	1.856338	-1.062949
O	-3.357727	-0.365144	0.481556
H	-2.703327	-1.070470	0.418353

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	F2	1.389260
B1	F4	1.383478
B1	O5	1.508412
B1	F3	1.394209
O5	H6	1.019159
O5	H7	1.044498
H8	O15	0.963213
O9	H10	0.990146
O9	H13	0.964903
O11	H12	0.965370
O11	H14	0.965849
O15	H16	0.964219

Solvation input


CPCM Dielectric	-0.05840678Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-629.14894362	Eh
Nuclear Repulsion	447.65790399	Eh
Electronic Energy	-1076.80684760	Eh
One Electron Energy	-1765.29798083	Eh
Two Electron Energy	688.49113323	Eh
Potential Energy	-1254.45592908	Eh
Kinetic Energy	625.30698547	Eh
Virial Ratio	2.00614412

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.95678	5.05029	0.09351
y	11.15908	-9.15564	2.00344
z	2.04161	-2.15674	-0.11513
μ [Debye]			5.10628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14894362	Eh
Dispersion correction	-0.00523835	Eh
Final Single Point Energy	-629.10063167	Eh
CPCM Dielectric	-0.05840678	Eh
Nuclear Repulsion	447.65790399	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF5_orca
B	0.488945	-0.913789	-0.121564
F	0.251486	-0.799643	-1.484876
F	-0.540098	-1.629532	0.488080
F	1.713031	-1.515196	0.110886
O	0.516177	0.449494	0.522441
H	1.318196	1.021646	0.265186
H	-0.362761	0.996855	0.393921
H	-3.617357	-0.381018	1.396327
O	-1.632282	1.687365	0.206130
H	-2.319506	0.980434	0.299286
O	2.571673	1.842854	-0.100677
H	3.332746	1.302637	0.143617
H	-1.665093	1.945726	-0.723076
H	2.608486	1.882034	-1.065226
O	-3.346444	-0.369428	0.471927
H	-2.689841	-1.072255	0.411951

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	F2	1.388537
B1	F4	1.383514
B1	O5	1.507987
B1	F3	1.393874
O5	H6	1.018220
O5	H7	1.043386
H8	O15	0.963350
O9	H10	0.990306
O9	H13	0.965013
O11	H12	0.964752
O11	H14	0.966046
O15	H16	0.963686

Solvation input


CPCM Dielectric	-0.05830272Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-629.14906301	Eh
Nuclear Repulsion	447.75337829	Eh
Electronic Energy	-1076.90244130	Eh
One Electron Energy	-1765.53669295	Eh
Two Electron Energy	688.63425165	Eh
Potential Energy	-1254.46192519	Eh
Kinetic Energy	625.31286218	Eh
Virial Ratio	2.00613485

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.86435	4.98980	0.12545
y	11.24755	-9.19160	2.05594
z	1.96483	-2.10177	-0.13694
μ [Debye]			5.24707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14906301	Eh
Dispersion correction	-0.00523181	Eh
Final Single Point Energy	-629.10067835	Eh
CPCM Dielectric	-0.05830272	Eh
Nuclear Repulsion	447.75337829	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF5_orca
B	0.480669	-0.921015	-0.116448
F	0.234822	-0.818757	-1.479182
F	-0.544309	-1.630774	0.507426
F	1.704405	-1.523361	0.115203
O	0.514889	0.447990	0.515912
H	1.319265	1.015324	0.255730
H	-0.361042	0.998859	0.386705
H	-3.613701	-0.388845	1.384265
O	-1.633408	1.692258	0.215304
H	-2.317903	0.981060	0.299546
O	2.571109	1.843082	-0.104958
H	3.336589	1.311576	0.144186
H	-1.672872	1.969076	-0.708315
H	2.621343	1.897745	-1.067116
O	-3.337486	-0.374123	0.461469
H	-2.674582	-1.071796	0.405174

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	F2	1.388503
B1	F4	1.383478
B1	O5	1.508385
B1	F3	1.394115
O5	H6	1.018127
O5	H7	1.042788
H8	O15	0.963361
O9	H10	0.990673
O9	H13	0.965017
O11	H12	0.964640
O11	H14	0.965018
O15	H16	0.964032

Solvation input


CPCM Dielectric	-0.05833561Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-629.14911297	Eh
Nuclear Repulsion	447.69625903	Eh
Electronic Energy	-1076.84537200	Eh
One Electron Energy	-1765.44248407	Eh
Two Electron Energy	688.59711207	Eh
Potential Energy	-1254.46205787	Eh
Kinetic Energy	625.31294490	Eh
Virial Ratio	2.00613480

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.78541	4.94390	0.15849
y	11.33136	-9.23387	2.09749
z	1.90168	-2.05769	-0.15602
μ [Debye]			5.36128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14911297	Eh
Dispersion correction	-0.00522682	Eh
Final Single Point Energy	-629.10068337	Eh
CPCM Dielectric	-0.05833561	Eh
Nuclear Repulsion	447.69625903	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF5_orca
B	0.480669	-0.921015	-0.116448
F	0.234822	-0.818757	-1.479182
F	-0.544309	-1.630774	0.507426
F	1.704405	-1.523361	0.115203
O	0.514889	0.447990	0.515912
H	1.319265	1.015324	0.255730
H	-0.361042	0.998859	0.386705
H	-3.613701	-0.388845	1.384265
O	-1.633408	1.692258	0.215304
H	-2.317903	0.981060	0.299546
O	2.571109	1.843082	-0.104958
H	3.336589	1.311576	0.144186
H	-1.672872	1.969076	-0.708315
H	2.621343	1.897745	-1.067116
O	-3.337486	-0.374123	0.461469
H	-2.674582	-1.071796	0.405174

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	F2	1.388503
B1	F4	1.383478
B1	O5	1.508385
B1	F3	1.394115
O5	H6	1.018127
O5	H7	1.042788
H8	O15	0.963361
O9	H10	0.990673
O9	H13	0.965017
O11	H12	0.964640
O11	H14	0.965018
O15	H16	0.964032

Solvation input


CPCM Dielectric	-0.05833566Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-629.14911764	Eh
Nuclear Repulsion	447.69625903	Eh
Electronic Energy	-1076.84537667	Eh
One Electron Energy	-1765.44265051	Eh
Two Electron Energy	688.59727384	Eh
Potential Energy	-1254.46237831	Eh
Kinetic Energy	625.31326067	Eh
Virial Ratio	2.00613430

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.78541	4.94397	0.15856
y	11.33136	-9.23399	2.09737
z	1.90168	-2.05775	-0.15607
μ [Debye]			5.36100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14911764	Eh
Dispersion correction	-0.00522682	Eh
Final Single Point Energy	-629.10068804	Eh
CPCM Dielectric	-0.05833566	Eh
Nuclear Repulsion	447.69625903	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License