/4H2O/4H2O-BF3/gas CONF5_orca

Title:	/4H2O/4H2O-BF3/gas CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499118
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 CONF5_orca
B	0.466777	-0.724877	-0.174160
F	0.256599	-0.461159	-1.510930
F	-0.556428	-1.496877	0.358897
F	1.711049	-1.254717	0.062375
O	0.417040	0.625390	0.592079
H	1.233537	1.160798	0.398622
H	-0.441313	1.154918	0.404852
H	-3.470969	-0.621415	1.492756
O	-1.798429	1.732454	0.078159
H	-2.433830	1.006869	0.297501
O	2.757180	1.614780	-0.100639
H	3.270392	0.867127	0.223233
H	-1.880006	1.863863	-0.870281
H	2.757850	1.511608	-1.056997
O	-3.205842	-0.479202	0.581734
H	-2.455702	-1.072027	0.436142

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	1.378650
B1	F4	1.372914
B1	O5	1.553324
B1	F3	1.388194
O5	H6	0.995367
O5	H7	1.025780
H8	O15	0.959415
O9	H10	0.989100
O9	H13	0.960969
O11	H12	0.962946
O11	H14	0.961907
O15	H16	0.967134

Total SCF energy

	Value	Units
Total Energy	-629.11389415	Eh
Nuclear Repulsion	453.61455643	Eh
Electronic Energy	-1082.72845058	Eh
One Electron Energy	-1776.67244012	Eh
Two Electron Energy	693.94398954	Eh
Potential Energy	-1254.49140455	Eh
Kinetic Energy	625.37751040	Eh
Virial Ratio	2.00597461

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.87102	4.84546	-0.02556
y	9.28854	-8.29881	0.98973
z	2.48360	-2.40391	0.07969
μ [Debye]			2.52467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11389415	Eh
Dispersion correction	-0.0054169	Eh
Final Single Point Energy	-629.06190917	Eh
Nuclear Repulsion	453.61455643	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF5_orca
B	0.466564	-0.724817	-0.174411
F	0.255975	-0.461261	-1.511150
F	-0.556266	-1.497119	0.358922
F	1.711045	-1.254364	0.061762
O	0.416733	0.625441	0.591807
H	1.233209	1.160880	0.398436
H	-0.441597	1.154968	0.404465
H	-3.469392	-0.620598	1.493703
O	-1.798668	1.732533	0.077689
H	-2.433481	1.006807	0.298367
O	2.757036	1.614372	-0.099962
H	3.269653	0.866226	0.223691
H	-1.880585	1.862303	-0.870924
H	2.759969	1.513022	-1.056524
O	-3.206406	-0.479340	0.581942
H	-2.455885	-1.071522	0.435533

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	1.378652
B1	F4	1.372928
B1	O5	1.553309
B1	F3	1.388192
O5	H6	0.995349
O5	H7	1.025781
H8	O15	0.959387
O9	H10	0.989123
O9	H13	0.960946
O11	H12	0.962938
O11	H14	0.961921
O15	H16	0.967159

Total SCF energy

	Value	Units
Total Energy	-629.11389591	Eh
Nuclear Repulsion	453.61071430	Eh
Electronic Energy	-1082.72461021	Eh
One Electron Energy	-1776.66377969	Eh
Two Electron Energy	693.93916947	Eh
Potential Energy	-1254.49142645	Eh
Kinetic Energy	625.37753053	Eh
Virial Ratio	2.00597458

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.86779	4.84583	-0.02196
y	9.28896	-8.29803	0.99093
z	2.48583	-2.40566	0.08017
μ [Debye]			2.52760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11389591	Eh
Dispersion correction	-0.00541701	Eh
Final Single Point Energy	-629.06191143	Eh
Nuclear Repulsion	453.6107143	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/gas CONF5_orca
B	0.466564	-0.724817	-0.174411
F	0.255975	-0.461261	-1.511150
F	-0.556266	-1.497119	0.358922
F	1.711045	-1.254364	0.061762
O	0.416733	0.625441	0.591807
H	1.233209	1.160880	0.398436
H	-0.441597	1.154968	0.404465
H	-3.469392	-0.620598	1.493703
O	-1.798668	1.732533	0.077689
H	-2.433481	1.006807	0.298367
O	2.757036	1.614372	-0.099962
H	3.269653	0.866226	0.223691
H	-1.880585	1.862303	-0.870924
H	2.759969	1.513022	-1.056524
O	-3.206406	-0.479340	0.581942
H	-2.455885	-1.071522	0.435533

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	1.378652
B1	F4	1.372928
B1	O5	1.553309
B1	F3	1.388192
O5	H6	0.995349
O5	H7	1.025781
H8	O15	0.959387
O9	H10	0.989123
O9	H13	0.960946
O11	H12	0.962938
O11	H14	0.961921
O15	H16	0.967159

Total SCF energy

	Value	Units
Total Energy	-629.11389352	Eh
Nuclear Repulsion	453.61071430	Eh
Electronic Energy	-1082.72460782	Eh
One Electron Energy	-1776.66380756	Eh
Two Electron Energy	693.93919974	Eh
Potential Energy	-1254.49138108	Eh
Kinetic Energy	625.37748756	Eh
Virial Ratio	2.00597464

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.86779	4.84566	-0.02213
y	9.28896	-8.29808	0.99088
z	2.48583	-2.40571	0.08012
μ [Debye]			2.52747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.11389352	Eh
Dispersion correction	-0.00541701	Eh
Final Single Point Energy	-629.06190904	Eh
Nuclear Repulsion	453.6107143	Eh

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