/6H2O/6Agua-BF3/acidity/water CONF9

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF9_orca
B	-1.803579	-0.178849	-0.082490
F	-3.146966	-0.587867	-0.222447
F	-1.050932	-1.307936	0.318929
F	-1.335493	0.252640	-1.333308
O	-1.675561	0.923586	0.843760
H	-1.856377	0.651777	1.750597
H	0.920049	-0.098578	2.781549
H	1.277021	1.478682	1.428467
H	1.190435	-2.286843	0.715180
O	1.497666	1.833941	-1.679382
H	0.653213	1.931433	-2.130491
O	1.841736	-0.841742	-1.881515
H	0.960057	-1.149567	-2.114364
H	1.276908	1.964996	-0.724866
H	1.743568	0.136716	-1.804290
O	0.813124	2.164053	0.903306
H	-0.102187	1.826367	0.870172
O	1.799399	0.088691	2.427879
H	1.939233	-0.620328	1.759059
O	2.065435	-1.903562	0.598512
H	2.021984	-1.492449	-0.296229

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.415080
B1	F4	1.403507
B1	F2	1.411231
B1	O5	1.445576
O5	H6	0.963809
H7	O18	0.966131
H8	O16	0.980167
H9	O20	0.962362
O10	H14	0.988438
O10	H11	0.962343
O12	H13	0.962462
O12	H15	0.986398
O16	H17	0.976178
O18	H19	0.984673
O20	H21	0.985628

Solvation input


CPCM Dielectric	-0.12129468Eh
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	-781.27257570	Eh
Nuclear Repulsion	654.70749985	Eh
Electronic Energy	-1435.98007555	Eh
One Electron Energy	-2403.27464459	Eh
Two Electron Energy	967.29456904	Eh
Potential Energy	-1557.82743504	Eh
Kinetic Energy	776.55485933	Eh
Virial Ratio	2.00607519

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.50134	-17.18509	-0.68375
y	3.67445	-4.32558	-0.65114
z	3.43042	-2.67192	0.75850
μ [Debye]			3.07844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.2725757	Eh
Dispersion correction	-0.007767	Eh
Final Single Point Energy	-781.2099328	Eh
CPCM Dielectric	-0.12129468	Eh
Nuclear Repulsion	654.70749985	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF9_orca
B	-1.807267	-0.175097	-0.086765
F	-3.149003	-0.591063	-0.220254
F	-1.049043	-1.302217	0.308378
F	-1.348279	0.261443	-1.340306
O	-1.677789	0.924623	0.842035
H	-1.849776	0.650868	1.748535
H	0.928709	-0.101910	2.785742
H	1.276865	1.480902	1.427353
H	1.194151	-2.286688	0.718909
O	1.499343	1.831888	-1.675151
H	0.655258	1.926953	-2.127748
O	1.840316	-0.844102	-1.880011
H	0.956806	-1.148663	-2.109549
H	1.276305	1.964037	-0.721325
H	1.745036	0.134465	-1.801946
O	0.808878	2.164272	0.903408
H	-0.105271	1.820732	0.869952
O	1.800418	0.091241	2.424292
H	1.940996	-0.619862	1.758037
O	2.068367	-1.902284	0.600311
H	2.023723	-1.494375	-0.295857

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.414723
B1	F4	1.404494
B1	F2	1.411064
B1	O5	1.445274
O5	H6	0.962426
H7	O18	0.963239
H8	O16	0.980064
H9	O20	0.962333
O10	H14	0.988430
O10	H11	0.962476
O12	H13	0.962307
O12	H15	0.986289
O16	H17	0.977142
O18	H19	0.984543
O20	H21	0.985647

Solvation input


CPCM Dielectric	-0.12132443Eh
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	-781.27259390	Eh
Nuclear Repulsion	654.68429515	Eh
Electronic Energy	-1435.95688905	Eh
One Electron Energy	-2403.22215948	Eh
Two Electron Energy	967.26527043	Eh
Potential Energy	-1557.83704519	Eh
Kinetic Energy	776.56445130	Eh
Virial Ratio	2.00606278

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.54571	-17.20931	-0.66360
y	3.63650	-4.30645	-0.66995
z	3.47530	-2.70072	0.77458
μ [Debye]			3.10179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.2725939	Eh
Dispersion correction	-0.00776678	Eh
Final Single Point Energy	-781.20996205	Eh
CPCM Dielectric	-0.12132443	Eh
Nuclear Repulsion	654.68429515	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF9_orca
B	-1.808936	-0.168911	-0.092736
F	-3.148111	-0.592134	-0.225476
F	-1.044790	-1.292282	0.299642
F	-1.354375	0.274151	-1.346856
O	-1.681607	0.929282	0.837528
H	-1.845281	0.654476	1.744386
H	0.940569	-0.102383	2.785635
H	1.270591	1.477796	1.428762
H	1.201665	-2.288136	0.724248
O	1.497880	1.827342	-1.668537
H	0.653574	1.920704	-2.121204
O	1.835938	-0.848499	-1.877288
H	0.951000	-1.150361	-2.104755
H	1.273630	1.959895	-0.714670
H	1.742306	0.129972	-1.797447
O	0.801540	2.160450	0.904720
H	-0.113094	1.815220	0.871506
O	1.809216	0.091248	2.421874
H	1.946714	-0.616034	1.750804
O	2.074750	-1.902396	0.601948
H	2.025582	-1.494234	-0.294020

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.414158
B1	F4	1.405613
B1	F2	1.410719
B1	O5	1.444864
O5	H6	0.961613
H7	O18	0.961438
H8	O16	0.980125
H9	O20	0.962305
O10	H14	0.988798
O10	H11	0.962536
O12	H13	0.962277
O12	H15	0.986178
O16	H17	0.978183
O18	H19	0.984626
O20	H21	0.985785

Solvation input


CPCM Dielectric	-0.12141555Eh
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	-781.27267432	Eh
Nuclear Repulsion	654.92741908	Eh
Electronic Energy	-1436.20009340	Eh
One Electron Energy	-2403.68897928	Eh
Two Electron Energy	967.48888588	Eh
Potential Energy	-1557.84158317	Eh
Kinetic Energy	776.56890885	Eh
Virial Ratio	2.00605711

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.55439	-17.21884	-0.66445
y	3.58058	-4.26341	-0.68282
z	3.53237	-2.74244	0.78993
μ [Debye]			3.14581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27267432	Eh
Dispersion correction	-0.0077761	Eh
Final Single Point Energy	-781.20996771	Eh
CPCM Dielectric	-0.12141555	Eh
Nuclear Repulsion	654.92741908	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF9_orca
B	-1.808936	-0.168911	-0.092736
F	-3.148111	-0.592134	-0.225476
F	-1.044790	-1.292282	0.299642
F	-1.354375	0.274151	-1.346856
O	-1.681607	0.929282	0.837528
H	-1.845281	0.654476	1.744386
H	0.940569	-0.102383	2.785635
H	1.270591	1.477796	1.428762
H	1.201665	-2.288136	0.724248
O	1.497880	1.827342	-1.668537
H	0.653574	1.920704	-2.121204
O	1.835938	-0.848499	-1.877288
H	0.951000	-1.150361	-2.104755
H	1.273630	1.959895	-0.714670
H	1.742306	0.129972	-1.797447
O	0.801540	2.160450	0.904720
H	-0.113094	1.815220	0.871506
O	1.809216	0.091248	2.421874
H	1.946714	-0.616034	1.750804
O	2.074750	-1.902396	0.601948
H	2.025582	-1.494234	-0.294020

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.414158
B1	F4	1.405613
B1	F2	1.410719
B1	O5	1.444864
O5	H6	0.961613
H7	O18	0.961438
H8	O16	0.980125
H9	O20	0.962305
O10	H14	0.988798
O10	H11	0.962536
O12	H13	0.962277
O12	H15	0.986178
O16	H17	0.978183
O18	H19	0.984626
O20	H21	0.985785

Solvation input


CPCM Dielectric	-0.12141805Eh
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	-781.27267219	Eh
Nuclear Repulsion	654.92741908	Eh
Electronic Energy	-1436.20009128	Eh
One Electron Energy	-2403.68899398	Eh
Two Electron Energy	967.48890270	Eh
Potential Energy	-1557.84152776	Eh
Kinetic Energy	776.56885557	Eh
Virial Ratio	2.00605718

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.55439	-17.21921	-0.66482
y	3.58058	-4.26366	-0.68308
z	3.53237	-2.74219	0.79018
μ [Debye]			3.14708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27267219	Eh
Dispersion correction	-0.0077761	Eh
Final Single Point Energy	-781.20996559	Eh
CPCM Dielectric	-0.12141805	Eh
Nuclear Repulsion	654.92741908	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/acidity/water CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498561
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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