/3H2O/3Agua-BF3/gas CONF5_orca

Title:	/3H2O/3Agua-BF3/gas CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495971
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H6BF3O3
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]

13
/3H2O/3Agua-BF3/gas CONF5_orca
B	0.179724	-1.047462	-0.091046
F	1.247597	-0.382478	0.488567
F	0.516218	-2.233131	-0.662588
F	-0.891573	-1.115502	0.759468
O	-0.256907	-0.102443	-1.302151
H	-0.734761	-0.565230	-1.998759
H	-0.770900	0.753010	-0.998837
H	1.479271	2.869915	0.787674
O	-1.349556	1.938175	-0.395381
H	-2.063721	1.682491	0.197555
H	-0.616411	2.259156	0.192694
O	0.749329	2.369758	1.159053
H	1.052342	1.451405	1.191167

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	O5	1.597023
B1	F2	1.385102
B1	F3	1.358565
B1	F4	1.369555
O5	H7	1.043067
O5	H6	0.963213
H8	O12	0.959633
O9	H10	0.962798
O9	H11	0.993158
O12	H13	0.967585

Total SCF energy

	Value	Units
Total Energy	-552.82525094	Eh
Nuclear Repulsion	358.21540743	Eh
Electronic Energy	-911.04065837	Eh
One Electron Energy	-1480.96982907	Eh
Two Electron Energy	569.92917070	Eh
Potential Energy	-1102.37195245	Eh
Kinetic Energy	549.54670151	Eh
Virial Ratio	2.00596592

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.56359	2.06846	-0.49512
y	12.35172	-10.85663	1.49509
z	-1.08683	0.39348	-0.69335
μ [Debye]			4.37394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.82525094	Eh
Dispersion correction	-0.00419807	Eh
Final Single Point Energy	-552.78143769	Eh
Nuclear Repulsion	358.21540743	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/gas CONF5_orca
B	0.181609	-1.047794	-0.092158
F	1.250229	-0.383246	0.487086
F	0.516148	-2.234170	-0.663789
F	-0.889632	-1.115671	0.758638
O	-0.255643	-0.102045	-1.301967
H	-0.736808	-0.566497	-1.995793
H	-0.773125	0.750611	-0.994937
H	1.477226	2.869533	0.787418
O	-1.348363	1.939863	-0.396773
H	-2.066056	1.688797	0.192799
H	-0.616855	2.257881	0.194407
O	0.748657	2.369028	1.160653
H	1.053266	1.451374	1.191832

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	O5	1.596643
B1	F2	1.385315
B1	F3	1.358737
B1	F4	1.369678
O5	H7	1.043589
O5	H6	0.963654
H8	O12	0.959491
O9	H10	0.962140
O9	H11	0.992841
O12	H13	0.967392

Total SCF energy

	Value	Units
Total Energy	-552.82525336	Eh
Nuclear Repulsion	358.18122077	Eh
Electronic Energy	-911.00647413	Eh
One Electron Energy	-1480.89924777	Eh
Two Electron Energy	569.89277364	Eh
Potential Energy	-1102.37327043	Eh
Kinetic Energy	549.54801707	Eh
Virial Ratio	2.00596351

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.57904	2.07531	-0.50373
y	12.35504	-10.85809	1.49695
z	-1.07756	0.38787	-0.68969
μ [Debye]			4.38067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.82525336	Eh
Dispersion correction	-0.00419722	Eh
Final Single Point Energy	-552.78143695	Eh
Nuclear Repulsion	358.18122077	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/gas CONF5_orca
B	0.185238	-1.047572	-0.094077
F	1.257189	-0.385209	0.482174
F	0.513486	-2.236550	-0.664785
F	-0.884716	-1.112781	0.759110
O	-0.252404	-0.101782	-1.302842
H	-0.744067	-0.569454	-1.988169
H	-0.769204	0.751970	-0.993779
H	1.471586	2.867831	0.787557
O	-1.347922	1.940187	-0.398809
H	-2.070583	1.698468	0.187386
H	-0.617426	2.255852	0.194373
O	0.745545	2.366447	1.164322
H	1.053934	1.450258	1.194957

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	O5	1.595983
B1	F2	1.385593
B1	F3	1.359089
B1	F4	1.370030
O5	H7	1.044746
O5	H6	0.964429
H8	O12	0.959413
O9	H10	0.961401
O9	H11	0.992539
O12	H13	0.967184

Total SCF energy

	Value	Units
Total Energy	-552.82524298	Eh
Nuclear Repulsion	358.14718056	Eh
Electronic Energy	-910.97242354	Eh
One Electron Energy	-1480.83137730	Eh
Two Electron Energy	569.85895376	Eh
Potential Energy	-1102.37112233	Eh
Kinetic Energy	549.54587936	Eh
Virial Ratio	2.00596741

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.60657	2.09070	-0.51588
y	12.36016	-10.85243	1.50773
z	-1.06302	0.37958	-0.68344
μ [Debye]			4.40727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.82524298	Eh
Dispersion correction	-0.00419696	Eh
Final Single Point Energy	-552.78144152	Eh
Nuclear Repulsion	358.14718056	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/gas CONF5_orca
B	0.187034	-1.046572	-0.094735
F	1.260150	-0.383586	0.478048
F	0.514262	-2.235635	-0.665804
F	-0.880086	-1.112631	0.762162
O	-0.253445	-0.102441	-1.303573
H	-0.749591	-0.571520	-1.984307
H	-0.769790	0.751404	-0.994209
H	1.471451	2.865313	0.788671
O	-1.345393	1.941152	-0.401212
H	-2.073497	1.703111	0.180637
H	-0.617370	2.255001	0.196359
O	0.744710	2.365309	1.166298
H	1.052221	1.448758	1.199082

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	O5	1.595837
B1	F2	1.385355
B1	F3	1.359069
B1	F4	1.370176
O5	H7	1.044686
O5	H6	0.964155
H8	O12	0.959562
O9	H10	0.961950
O9	H11	0.992779
O12	H13	0.967318

Total SCF energy

	Value	Units
Total Energy	-552.82524519	Eh
Nuclear Repulsion	358.16163982	Eh
Electronic Energy	-910.98688502	Eh
One Electron Energy	-1480.86309034	Eh
Two Electron Energy	569.87620532	Eh
Potential Energy	-1102.37207345	Eh
Kinetic Energy	549.54682825	Eh
Virial Ratio	2.00596567

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.62894	2.10127	-0.52767
y	12.35342	-10.84537	1.50806
z	-1.05586	0.37777	-0.67809
μ [Debye]			4.41167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.82524519	Eh
Dispersion correction	-0.0041967	Eh
Final Single Point Energy	-552.78144409	Eh
Nuclear Repulsion	358.16163982	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/gas CONF5_orca
B	0.187034	-1.046572	-0.094735
F	1.260150	-0.383586	0.478048
F	0.514262	-2.235635	-0.665804
F	-0.880086	-1.112631	0.762162
O	-0.253445	-0.102441	-1.303573
H	-0.749591	-0.571520	-1.984307
H	-0.769790	0.751404	-0.994209
H	1.471451	2.865313	0.788671
O	-1.345393	1.941152	-0.401212
H	-2.073497	1.703111	0.180637
H	-0.617370	2.255001	0.196359
O	0.744710	2.365309	1.166298
H	1.052221	1.448758	1.199082

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	O5	1.595837
B1	F2	1.385355
B1	F3	1.359069
B1	F4	1.370176
O5	H7	1.044686
O5	H6	0.964155
H8	O12	0.959562
O9	H10	0.961950
O9	H11	0.992779
O12	H13	0.967318

Total SCF energy

	Value	Units
Total Energy	-552.82523873	Eh
Nuclear Repulsion	358.16163982	Eh
Electronic Energy	-910.98687855	Eh
One Electron Energy	-1480.86280533	Eh
Two Electron Energy	569.87592678	Eh
Potential Energy	-1102.37169154	Eh
Kinetic Energy	549.54645281	Eh
Virial Ratio	2.00596635

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.62894	2.10132	-0.52762
y	12.35342	-10.84530	1.50812
z	-1.05586	0.37767	-0.67819
μ [Debye]			4.41187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.82523873	Eh
Dispersion correction	-0.0041967	Eh
Final Single Point Energy	-552.78143763	Eh
Nuclear Repulsion	358.16163982	Eh

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