/6H2O/6Agua-BF3/water CONF19

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF19_orca
B	1.717915	0.294049	-0.200596
F	2.724233	1.091021	-0.717740
F	1.048598	-0.345635	-1.261477
F	2.224007	-0.648050	0.679871
O	0.762495	1.170005	0.557957
H	0.092261	1.709642	-0.033557
H	0.213618	0.679641	1.288243
H	-1.694337	1.838517	-0.889696
H	-2.890357	-1.897473	0.946475
H	-2.767123	0.031910	-0.420418
O	-0.607220	-0.031237	2.293527
H	-1.242867	-0.551905	1.742880
O	-0.336901	-2.768956	-0.683050
H	0.190867	-2.020436	-0.992166
H	-0.034931	-0.687147	2.708401
H	0.190152	-3.146149	0.028161
O	-2.211333	-1.318700	0.584217
H	-1.573857	-1.907573	0.110134
O	-0.892918	2.426342	-0.834277
H	-0.547340	2.468718	-1.733798
O	-3.014414	0.826300	-0.938379
H	-3.689601	1.260370	-0.406705

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	1.501842
B1	F2	1.383936
B1	F3	1.408066
B1	F4	1.385244
O5	H7	1.036842
O5	H6	1.044179
H8	O19	0.995431
H9	O17	0.962955
H10	O21	0.980047
O11	H12	0.989118
O11	H15	0.964289
O13	H16	0.962227
O13	H14	0.966630
O17	H18	0.988889
O19	H20	0.964551
O21	H22	0.962794

Solvation input


CPCM Dielectric	-0.07004548Eh
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	-781.73527538	Eh
Nuclear Repulsion	679.39661596	Eh
Electronic Energy	-1461.13189134	Eh
One Electron Energy	-2437.57823769	Eh
Two Electron Energy	976.44634636	Eh
Potential Energy	-1558.65671756	Eh
Kinetic Energy	776.92144218	Eh
Virial Ratio	2.00619604

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.64350	17.23807	-3.40543
y	-2.73215	1.09076	-1.64139
z	3.96397	-2.53325	1.43071
μ [Debye]			10.27404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73527538	Eh
Dispersion correction	-0.00842426	Eh
Final Single Point Energy	-781.66725308	Eh
CPCM Dielectric	-0.07004548	Eh
Nuclear Repulsion	679.39661596	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF19_orca
B	1.719589	0.291785	-0.199969
F	2.727874	1.086580	-0.716378
F	1.052439	-0.349408	-1.261170
F	2.223514	-0.648730	0.683769
O	0.763215	1.169246	0.554854
H	0.093123	1.709325	-0.036387
H	0.213823	0.680218	1.285771
H	-1.695135	1.839311	-0.887816
H	-2.889668	-1.898045	0.947243
H	-2.766144	0.031399	-0.419884
O	-0.608842	-0.027161	2.291063
H	-1.243111	-0.549769	1.740691
O	-0.337490	-2.771523	-0.683906
H	0.189847	-2.022766	-0.995681
H	-0.037080	-0.681542	2.708895
H	0.191652	-3.147445	0.027503
O	-2.210604	-1.319895	0.583964
H	-1.573394	-1.909370	0.110300
O	-0.894720	2.428211	-0.830809
H	-0.552911	2.478763	-1.730918
O	-3.014032	0.826115	-0.937016
H	-3.690988	1.257953	-0.406121

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	1.501448
B1	F2	1.383841
B1	F3	1.407965
B1	F4	1.385461
O5	H7	1.036928
O5	H6	1.044162
H8	O19	0.995348
H9	O17	0.962994
H10	O21	0.980024
O11	H12	0.989103
O11	H15	0.964215
O13	H16	0.963022
O13	H14	0.967432
O17	H18	0.988876
O19	H20	0.964150
O21	H22	0.962602

Solvation input


CPCM Dielectric	-0.07003134Eh
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	-781.73518820	Eh
Nuclear Repulsion	679.29885518	Eh
Electronic Energy	-1461.03404337	Eh
One Electron Energy	-2437.39114966	Eh
Two Electron Energy	976.35710629	Eh
Potential Energy	-1558.65555898	Eh
Kinetic Energy	776.92037078	Eh
Virial Ratio	2.00619731

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.66221	17.25060	-3.41160
y	-2.70560	1.07470	-1.63090
z	3.95073	-2.52588	1.42485
μ [Debye]			10.27121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.7351882	Eh
Dispersion correction	-0.00842066	Eh
Final Single Point Energy	-781.66718176	Eh
CPCM Dielectric	-0.07003134	Eh
Nuclear Repulsion	679.29885518	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF19_orca
B	1.721402	0.288570	-0.199317
F	2.732065	1.080410	-0.715482
F	1.055103	-0.353182	-1.260469
F	2.223930	-0.651022	0.687000
O	0.764647	1.168380	0.550970
H	0.094280	1.712329	-0.037003
H	0.214398	0.681721	1.283039
H	-1.699471	1.846641	-0.879404
H	-2.886971	-1.900918	0.946938
H	-2.764475	0.030159	-0.417807
O	-0.611851	-0.018944	2.287808
H	-1.247608	-0.540247	1.737726
O	-0.337459	-2.775435	-0.687184
H	0.193049	-2.027004	-0.996206
H	-0.041494	-0.674452	2.705433
H	0.190206	-3.154613	0.024586
O	-2.207883	-1.322715	0.583736
H	-1.570660	-1.911770	0.109413
O	-0.896410	2.432439	-0.826672
H	-0.559919	2.483192	-1.728201
O	-3.012286	0.824829	-0.934973
H	-3.691623	1.254881	-0.405943

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	1.500792
B1	F2	1.383791
B1	F3	1.407780
B1	F4	1.385975
O5	H7	1.037081
O5	H6	1.044502
H8	O19	0.995413
H9	O17	0.963013
H10	O21	0.979985
O11	H12	0.989209
O11	H15	0.964058
O13	H16	0.963755
O13	H14	0.968030
O17	H18	0.988950
O19	H20	0.963616
O21	H22	0.962453

Solvation input


CPCM Dielectric	-0.07008121Eh
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	-781.73517567	Eh
Nuclear Repulsion	679.16809513	Eh
Electronic Energy	-1460.90327081	Eh
One Electron Energy	-2437.13903450	Eh
Two Electron Energy	976.23576369	Eh
Potential Energy	-1558.65486595	Eh
Kinetic Energy	776.91969027	Eh
Virial Ratio	2.00619818

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.68737	17.26028	-3.42709
y	-2.67183	1.05090	-1.62092
z	3.94357	-2.51670	1.42687
μ [Debye]			10.29610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73517567	Eh
Dispersion correction	-0.00841634	Eh
Final Single Point Energy	-781.66719983	Eh
CPCM Dielectric	-0.07008121	Eh
Nuclear Repulsion	679.16809513	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF19_orca
B	1.721402	0.288570	-0.199317
F	2.732065	1.080410	-0.715482
F	1.055103	-0.353182	-1.260469
F	2.223930	-0.651022	0.687000
O	0.764647	1.168380	0.550970
H	0.094280	1.712329	-0.037003
H	0.214398	0.681721	1.283039
H	-1.699471	1.846641	-0.879404
H	-2.886971	-1.900918	0.946938
H	-2.764475	0.030159	-0.417807
O	-0.611851	-0.018944	2.287808
H	-1.247608	-0.540247	1.737726
O	-0.337459	-2.775435	-0.687184
H	0.193049	-2.027004	-0.996206
H	-0.041494	-0.674452	2.705433
H	0.190206	-3.154613	0.024586
O	-2.207883	-1.322715	0.583736
H	-1.570660	-1.911770	0.109413
O	-0.896410	2.432439	-0.826672
H	-0.559919	2.483192	-1.728201
O	-3.012286	0.824829	-0.934973
H	-3.691623	1.254881	-0.405943

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	1.500792
B1	F2	1.383791
B1	F3	1.407780
B1	F4	1.385975
O5	H7	1.037081
O5	H6	1.044502
H8	O19	0.995413
H9	O17	0.963013
H10	O21	0.979985
O11	H12	0.989209
O11	H15	0.964058
O13	H16	0.963755
O13	H14	0.968030
O17	H18	0.988950
O19	H20	0.963616
O21	H22	0.962453

Solvation input


CPCM Dielectric	-0.07010142Eh
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	-781.73520116	Eh
Nuclear Repulsion	679.16809513	Eh
Electronic Energy	-1460.90329630	Eh
One Electron Energy	-2437.13868428	Eh
Two Electron Energy	976.23538799	Eh
Potential Energy	-1558.65447022	Eh
Kinetic Energy	776.91926905	Eh
Virial Ratio	2.00619875

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.68737	17.25984	-3.42754
y	-2.67183	1.05054	-1.62129
z	3.94357	-2.51675	1.42681
μ [Debye]			10.29738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.73520116	Eh
Dispersion correction	-0.00841634	Eh
Final Single Point Energy	-781.66722532	Eh
CPCM Dielectric	-0.07010142	Eh
Nuclear Repulsion	679.16809513	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/water CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498125
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results