/4H2O/4H2O-BF3/gas CONF4_orca

Title:	/4H2O/4H2O-BF3/gas CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499116
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/gas CONF4_orca
B	0.492721	-0.793918	-0.366066
F	0.139388	-0.820643	0.989548
F	1.795135	-1.196623	-0.539091
F	-0.414537	-1.474010	-1.127223
O	0.450319	0.690525	-0.827733
H	1.213034	1.188898	-0.428939
H	-0.430711	1.186628	-0.679293
H	-1.936201	-0.666740	1.192866
O	-1.791221	1.807566	-0.383016
H	-1.815279	2.573125	0.194555
O	2.638965	1.560342	0.356460
H	3.218460	0.922966	-0.074390
H	-2.292262	1.089785	0.075277
H	2.531723	1.219844	1.249620
O	-2.781518	-0.335484	0.865110
H	-3.032769	-0.967156	0.186141

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	1.401159
B1	F3	1.374187
B1	O5	1.555154
B1	F4	1.365651
O5	H6	0.994558
O5	H7	1.021943
H8	O15	0.965254
O9	H13	0.988071
O9	H10	0.959295
O11	H12	0.963169
O11	H14	0.961860
O15	H16	0.960799

Total SCF energy

	Value	Units
Total Energy	-629.11297350	Eh
Nuclear Repulsion	456.22805513	Eh
Electronic Energy	-1085.34102863	Eh
One Electron Energy	-1781.82338413	Eh
Two Electron Energy	696.48235550	Eh
Potential Energy	-1254.48368482	Eh
Kinetic Energy	625.37071132	Eh
Virial Ratio	2.00598407

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.41718	4.48815	0.07096
y	10.28455	-9.01654	1.26801
z	2.94326	-1.97554	0.96771
μ [Debye]			4.05842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.1129735	Eh
Dispersion correction	-0.00550004	Eh
Final Single Point Energy	-629.06168499	Eh
Nuclear Repulsion	456.22805513	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF4_orca
B	0.493268	-0.794566	-0.366120
F	0.139644	-0.821922	0.989289
F	1.796076	-1.195531	-0.539050
F	-0.412907	-1.475598	-1.127515
O	0.449801	0.689765	-0.827814
H	1.211469	1.188823	-0.427841
H	-0.431634	1.185458	-0.680587
H	-1.936648	-0.666530	1.193632
O	-1.790946	1.808086	-0.382508
H	-1.813364	2.573489	0.195310
O	2.638344	1.560445	0.355587
H	3.219288	0.923618	-0.073936
H	-2.292039	1.090571	0.076063
H	2.530133	1.220113	1.248907
O	-2.782054	-0.335077	0.865335
H	-3.033185	-0.966037	0.185078

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	1.401047
B1	F3	1.374040
B1	O5	1.555085
B1	F4	1.365533
O5	H6	0.994573
O5	H7	1.021917
H8	O15	0.965583
O9	H13	0.988033
O9	H10	0.959280
O11	H12	0.963086
O11	H14	0.962058
O15	H16	0.961211

Total SCF energy

	Value	Units
Total Energy	-629.11294430	Eh
Nuclear Repulsion	456.21274512	Eh
Electronic Energy	-1085.32568942	Eh
One Electron Energy	-1781.79352224	Eh
Two Electron Energy	696.46783281	Eh
Potential Energy	-1254.48285731	Eh
Kinetic Energy	625.36991301	Eh
Virial Ratio	2.00598531

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.42310	4.49318	0.07007
y	10.28970	-9.02037	1.26933
z	2.94488	-1.97606	0.96883
μ [Debye]			4.06268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.1129443	Eh
Dispersion correction	-0.0054996	Eh
Final Single Point Energy	-629.06165889	Eh
Nuclear Repulsion	456.21274512	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF4_orca
B	0.493626	-0.794946	-0.366258
F	0.140811	-0.822209	0.989330
F	1.796148	-1.196308	-0.540045
F	-0.413243	-1.475617	-1.127095
O	0.449974	0.689442	-0.827758
H	1.212395	1.188278	-0.428923
H	-0.430865	1.185753	-0.679249
H	-1.936747	-0.666462	1.193647
O	-1.790578	1.808183	-0.382579
H	-1.813759	2.573808	0.194912
O	2.637649	1.561164	0.356478
H	3.217826	0.924512	-0.074325
H	-2.291976	1.090677	0.075643
H	2.529864	1.219626	1.249394
O	-2.781962	-0.334684	0.865113
H	-3.033919	-0.966111	0.185543

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	1.401014
B1	F3	1.373993
B1	O5	1.555087
B1	F4	1.365503
O5	H6	0.994582
O5	H7	1.021889
H8	O15	0.965608
O9	H13	0.988019
O9	H10	0.959278
O11	H12	0.963080
O11	H14	0.962063
O15	H16	0.961248

Total SCF energy

	Value	Units
Total Energy	-629.11296108	Eh
Nuclear Repulsion	456.20417644	Eh
Electronic Energy	-1085.31713752	Eh
One Electron Energy	-1781.77698507	Eh
Two Electron Energy	696.45984755	Eh
Potential Energy	-1254.48339180	Eh
Kinetic Energy	625.37043072	Eh
Virial Ratio	2.00598450

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.42588	4.49456	0.06868
y	10.29183	-9.02335	1.26848
z	2.94554	-1.97727	0.96827
μ [Debye]			4.05996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11296108	Eh
Dispersion correction	-0.00549932	Eh
Final Single Point Energy	-629.06168744	Eh
Nuclear Repulsion	456.20417644	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF4_orca
B	0.493549	-0.795198	-0.366460
F	0.139626	-0.822325	0.988863
F	1.796348	-1.196364	-0.539084
F	-0.412558	-1.476130	-1.128020
O	0.449886	0.689210	-0.828058
H	1.212024	1.188178	-0.428855
H	-0.431074	1.185471	-0.679969
H	-1.936307	-0.666541	1.193117
O	-1.790532	1.808289	-0.382240
H	-1.812987	2.573956	0.195235
O	2.637188	1.561198	0.356248
H	3.217423	0.924206	-0.074080
H	-2.291787	1.091004	0.076470
H	2.529780	1.220632	1.249486
O	-2.781683	-0.334821	0.865484
H	-3.033648	-0.965658	0.185690

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	1.401035
B1	F3	1.374052
B1	O5	1.555135
B1	F4	1.365530
O5	H6	0.994579
O5	H7	1.021908
H8	O15	0.965423
O9	H13	0.988013
O9	H10	0.959285
O11	H12	0.963127
O11	H14	0.961975
O15	H16	0.961021

Total SCF energy

	Value	Units
Total Energy	-629.11297253	Eh
Nuclear Repulsion	456.20743302	Eh
Electronic Energy	-1085.32040555	Eh
One Electron Energy	-1781.78231960	Eh
Two Electron Energy	696.46191406	Eh
Potential Energy	-1254.48400253	Eh
Kinetic Energy	625.37102999	Eh
Virial Ratio	2.00598356

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.42471	4.49477	0.07006
y	10.29427	-9.02442	1.26986
z	2.94672	-1.97847	0.96825
μ [Debye]			4.06286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11297253	Eh
Dispersion correction	-0.00549944	Eh
Final Single Point Energy	-629.06169114	Eh
Nuclear Repulsion	456.20743302	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF4_orca
B	0.493549	-0.795198	-0.366460
F	0.139626	-0.822325	0.988863
F	1.796348	-1.196364	-0.539084
F	-0.412558	-1.476130	-1.128020
O	0.449886	0.689210	-0.828058
H	1.212024	1.188178	-0.428855
H	-0.431074	1.185471	-0.679969
H	-1.936307	-0.666541	1.193117
O	-1.790532	1.808289	-0.382240
H	-1.812987	2.573956	0.195235
O	2.637188	1.561198	0.356248
H	3.217423	0.924206	-0.074080
H	-2.291787	1.091004	0.076470
H	2.529780	1.220632	1.249486
O	-2.781683	-0.334821	0.865484
H	-3.033648	-0.965658	0.185690

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	1.401035
B1	F3	1.374052
B1	O5	1.555135
B1	F4	1.365530
O5	H6	0.994579
O5	H7	1.021908
H8	O15	0.965423
O9	H13	0.988013
O9	H10	0.959285
O11	H12	0.963127
O11	H14	0.961975
O15	H16	0.961021

Total SCF energy

	Value	Units
Total Energy	-629.11295375	Eh
Nuclear Repulsion	456.20743302	Eh
Electronic Energy	-1085.32038676	Eh
One Electron Energy	-1781.78210682	Eh
Two Electron Energy	696.46172006	Eh
Potential Energy	-1254.48371801	Eh
Kinetic Energy	625.37076427	Eh
Virial Ratio	2.00598395

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.42471	4.49481	0.07010
y	10.29427	-9.02446	1.26981
z	2.94672	-1.97844	0.96828
μ [Debye]			4.06282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11295375	Eh
Dispersion correction	-0.00549944	Eh
Final Single Point Energy	-629.06167235	Eh
Nuclear Repulsion	456.20743302	Eh

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