/7H2O/7H2O-BF3/water CONF168

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF168_orca
O	0.795262	1.537436	1.283936
H	1.429917	0.824392	1.669418
H	1.191045	1.876563	0.389182
H	1.823283	-0.762729	2.824974
O	0.238716	0.950428	-2.648760
H	-0.675129	1.166487	-2.381966
O	-1.356544	0.366023	0.711591
H	-0.098171	1.062185	1.060216
H	0.362164	0.049484	-2.330215
H	-1.737691	0.814917	-0.069603
O	2.345261	-0.253660	2.194351
H	2.461541	-0.858043	1.419750
O	-2.329034	1.414302	-1.668215
H	-2.974089	0.786681	-2.012414
H	-2.764952	2.272476	-1.704048
O	1.712801	2.344386	-0.916637
H	1.456152	3.267934	-1.016598
H	1.184222	1.852039	-1.597710
O	2.500103	-1.815998	0.011250
H	1.581394	-1.710480	-0.273093
H	2.552517	-2.728809	0.313141
B	-1.258562	-1.065339	0.501378
F	-2.492118	-1.606691	0.116174
F	-0.319102	-1.379067	-0.530174
F	-0.819330	-1.659167	1.686313

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.029473
O1	H3	1.035488
O1	H8	1.036406
H4	O11	0.964001
O5	H9	0.963541
O5	H6	0.976203
O7	H10	0.978286
O7	B22	1.450030
O11	H12	0.989347
O13	H15	0.963209
O13	H14	0.963575
O16	H17	0.963744
O16	H18	0.992805
O19	H21	0.962865
O19	H20	0.967477
B22	F25	1.396291
B22	F23	1.401108
B22	F24	1.430073

Solvation input


CPCM Dielectric	-0.08364569Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02374583	Eh
Nuclear Repulsion	806.67031095	Eh
Electronic Energy	-1664.69405678	Eh
One Electron Energy	-2797.43941888	Eh
Two Electron Energy	1132.74536210	Eh
Potential Energy	-1710.73424859	Eh
Kinetic Energy	852.71050276	Eh
Virial Ratio	2.00623100

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.51960	-10.94040	-0.42080
y	13.55592	-11.38270	2.17321
z	-5.51984	4.04946	-1.47038
μ [Debye]			6.75465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02374583	Eh
Dispersion correction	-0.0099426	Eh
Final Single Point Energy	-857.94944445	Eh
CPCM Dielectric	-0.08364569	Eh
Nuclear Repulsion	806.67031095	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF168_orca
O	0.795168	1.537493	1.284450
H	1.429668	0.824125	1.669664
H	1.191170	1.877305	0.389982
H	1.824252	-0.763819	2.824539
O	0.239861	0.948548	-2.648154
H	-0.674348	1.167485	-2.384876
O	-1.355871	0.366158	0.709934
H	-0.098036	1.062299	1.059817
H	0.361211	0.049884	-2.323289
H	-1.736260	0.814259	-0.072005
O	2.345256	-0.254159	2.193598
H	2.460860	-0.858187	1.418679
O	-2.328381	1.413948	-1.669378
H	-2.975790	0.788832	-2.013581
H	-2.761671	2.273532	-1.703527
O	1.711970	2.346002	-0.915981
H	1.450903	3.268077	-1.017372
H	1.186798	1.850157	-1.597250
O	2.499685	-1.814215	0.009030
H	1.579336	-1.712679	-0.271328
H	2.557627	-2.727256	0.309471
B	-1.259390	-1.065649	0.502195
F	-2.493236	-1.606313	0.116827
F	-0.319336	-1.382599	-0.527919
F	-0.821808	-1.657521	1.688715

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.029502
O1	H3	1.035550
O1	H8	1.036380
H4	O11	0.963994
O5	H9	0.963255
O5	H6	0.976231
O7	H10	0.978222
O7	B22	1.450012
O11	H12	0.989300
O13	H15	0.963219
O13	H14	0.963527
O16	H17	0.963669
O16	H18	0.992872
O19	H21	0.962946
O19	H20	0.967446
B22	F25	1.396288
B22	F23	1.401143
B22	F24	1.430138

Solvation input


CPCM Dielectric	-0.08370466Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02376498	Eh
Nuclear Repulsion	806.64961706	Eh
Electronic Energy	-1664.67338203	Eh
One Electron Energy	-2797.39497122	Eh
Two Electron Energy	1132.72158919	Eh
Potential Energy	-1710.73511027	Eh
Kinetic Energy	852.71134530	Eh
Virial Ratio	2.00623003

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.53011	-10.94814	-0.41803
y	13.55929	-11.38554	2.17376
z	-5.52958	4.06064	-1.46895
μ [Debye]			6.75265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02376498	Eh
Dispersion correction	-0.00994314	Eh
Final Single Point Energy	-857.94945542	Eh
CPCM Dielectric	-0.08370466	Eh
Nuclear Repulsion	806.64961706	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF168_orca
O	0.795168	1.537493	1.284450
H	1.429668	0.824125	1.669664
H	1.191170	1.877305	0.389982
H	1.824252	-0.763819	2.824539
O	0.239861	0.948548	-2.648154
H	-0.674348	1.167485	-2.384876
O	-1.355871	0.366158	0.709934
H	-0.098036	1.062299	1.059817
H	0.361211	0.049884	-2.323289
H	-1.736260	0.814259	-0.072005
O	2.345256	-0.254159	2.193598
H	2.460860	-0.858187	1.418679
O	-2.328381	1.413948	-1.669378
H	-2.975790	0.788832	-2.013581
H	-2.761671	2.273532	-1.703527
O	1.711970	2.346002	-0.915981
H	1.450903	3.268077	-1.017372
H	1.186798	1.850157	-1.597250
O	2.499685	-1.814215	0.009030
H	1.579336	-1.712679	-0.271328
H	2.557627	-2.727256	0.309471
B	-1.259390	-1.065649	0.502195
F	-2.493236	-1.606313	0.116827
F	-0.319336	-1.382599	-0.527919
F	-0.821808	-1.657521	1.688715

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.029502
O1	H3	1.035550
O1	H8	1.036380
H4	O11	0.963994
O5	H9	0.963255
O5	H6	0.976231
O7	H10	0.978222
O7	B22	1.450012
O11	H12	0.989300
O13	H15	0.963219
O13	H14	0.963527
O16	H17	0.963669
O16	H18	0.992872
O19	H21	0.962946
O19	H20	0.967446
B22	F25	1.396288
B22	F23	1.401143
B22	F24	1.430138

Solvation input


CPCM Dielectric	-0.08369603Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02374862	Eh
Nuclear Repulsion	806.64961706	Eh
Electronic Energy	-1664.67336567	Eh
One Electron Energy	-2797.39464448	Eh
Two Electron Energy	1132.72127881	Eh
Potential Energy	-1710.73462694	Eh
Kinetic Energy	852.71087832	Eh
Virial Ratio	2.00623056

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.53011	-10.94839	-0.41828
y	13.55929	-11.38551	2.17379
z	-5.52958	4.06068	-1.46890
μ [Debye]			6.75275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02374862	Eh
Dispersion correction	-0.00994314	Eh
Final Single Point Energy	-857.94943905	Eh
CPCM Dielectric	-0.08369603	Eh
Nuclear Repulsion	806.64961706	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF168_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496387
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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