/7H2O/7H2O-BF3/water CONF78

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF78_orca
O	0.928008	0.255019	1.794165
H	0.712510	-0.712568	2.094769
H	1.704203	0.198079	1.086135
H	0.473880	-2.555032	1.527904
O	0.020682	3.038689	-1.200537
H	-0.384873	2.364371	-0.622441
O	-1.094114	1.014591	0.373996
H	0.116193	0.579667	1.282891
H	-0.289987	2.807344	-2.083149
H	-1.748150	1.446865	0.936400
O	0.392873	-2.127161	2.416304
H	-0.548996	-2.158385	2.621128
O	2.657498	2.419193	-1.166332
H	2.900560	2.285702	-2.089881
H	1.701675	2.662292	-1.191734
O	2.717582	0.102370	0.069776
H	2.368670	-0.540158	-0.560526
H	2.715255	0.972727	-0.421536
O	0.645166	-3.068163	-0.094551
H	1.575688	-2.928740	-0.300443
H	0.193292	-2.338837	-0.540559
B	-1.684579	-0.041233	-0.457615
F	-0.621390	-0.663747	-1.149763
F	-2.341048	-0.994100	0.324417
F	-2.581974	0.485237	-1.389038

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	H3	1.052154
O1	H2	1.035870
O1	H8	1.012838
H4	O11	0.989389
O5	H6	0.976409
O5	H9	0.963867
O7	H10	0.964843
O7	B22	1.467988
O11	H12	0.964388
O13	H14	0.964283
O13	H15	0.986580
O16	H17	0.965330
O16	H18	0.999457
O19	H20	0.963173
O19	H21	0.966969
B22	F24	1.396596
B22	F23	1.413140
B22	F25	1.396437

Solvation input


CPCM Dielectric	-0.08441825Eh
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	-858.02315978	Eh
Nuclear Repulsion	799.15300199	Eh
Electronic Energy	-1657.17616177	Eh
One Electron Energy	-2780.81772888	Eh
Two Electron Energy	1123.64156711	Eh
Potential Energy	-1710.73651392	Eh
Kinetic Energy	852.71335414	Eh
Virial Ratio	2.00622695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.86750	-16.22725	1.64026
y	2.81974	-2.87804	-0.05831
z	4.57089	-4.83842	-0.26753
μ [Debye]			4.22689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02315978	Eh
Dispersion correction	-0.00997617	Eh
Final Single Point Energy	-857.94946857	Eh
CPCM Dielectric	-0.08441825	Eh
Nuclear Repulsion	799.15300199	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF78_orca
O	0.927709	0.255605	1.795364
H	0.711262	-0.711924	2.095272
H	1.702727	0.197759	1.086847
H	0.472656	-2.554432	1.527611
O	0.022499	3.041024	-1.196415
H	-0.383446	2.363324	-0.623063
O	-1.094131	1.015137	0.373649
H	0.116242	0.581149	1.284472
H	-0.289697	2.817587	-2.079221
H	-1.748830	1.446745	0.935811
O	0.389786	-2.127238	2.416155
H	-0.552693	-2.156237	2.618232
O	2.656289	2.418881	-1.169596
H	2.895293	2.277543	-2.091339
H	1.701043	2.663108	-1.192883
O	2.715666	0.102009	0.068302
H	2.370919	-0.543836	-0.560176
H	2.712913	0.971724	-0.424450
O	0.646424	-3.067404	-0.095504
H	1.577540	-2.926908	-0.298322
H	0.195454	-2.337371	-0.541314
B	-1.681827	-0.042866	-0.457277
F	-0.617387	-0.663382	-1.148775
F	-2.336312	-0.997426	0.325169
F	-2.581469	0.481443	-1.388767

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	H3	1.051663
O1	H2	1.035812
O1	H8	1.012654
H4	O11	0.989380
O5	H6	0.976115
O5	H9	0.962672
O7	H10	0.964854
O7	B22	1.468058
O11	H12	0.964335
O13	H14	0.962658
O13	H15	0.986247
O16	H17	0.964858
O16	H18	0.999608
O19	H20	0.963250
O19	H21	0.966989
B22	F24	1.397053
B22	F23	1.412884
B22	F25	1.397115

Solvation input


CPCM Dielectric	-0.08446609Eh
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	-858.02316443	Eh
Nuclear Repulsion	799.29019188	Eh
Electronic Energy	-1657.31335631	Eh
One Electron Energy	-2781.08174852	Eh
Two Electron Energy	1123.76839221	Eh
Potential Energy	-1710.74187758	Eh
Kinetic Energy	852.71871316	Eh
Virial Ratio	2.00622063

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.84172	-16.20812	1.63359
y	2.83616	-2.89185	-0.05569
z	4.56604	-4.83283	-0.26679
μ [Debye]			4.20965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02316443	Eh
Dispersion correction	-0.00998092	Eh
Final Single Point Energy	-857.9494632	Eh
CPCM Dielectric	-0.08446609	Eh
Nuclear Repulsion	799.29019188	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF78_orca
O	0.927302	0.257106	1.797656
H	0.709875	-0.710031	2.097000
H	1.699681	0.197871	1.087998
H	0.470828	-2.553849	1.529098
O	0.025288	3.049192	-1.186449
H	-0.380513	2.367600	-0.617846
O	-1.093671	1.015030	0.371874
H	0.116043	0.582898	1.287384
H	-0.289663	2.835464	-2.069792
H	-1.749656	1.445972	0.933066
O	0.383706	-2.126447	2.416972
H	-0.560024	-2.152416	2.613653
O	2.651849	2.413281	-1.177258
H	2.885390	2.263129	-2.097876
H	1.697573	2.661449	-1.196228
O	2.712032	0.097865	0.065336
H	2.369113	-0.550184	-0.560989
H	2.711070	0.967794	-0.426818
O	0.651949	-3.064220	-0.095453
H	1.583526	-2.922351	-0.295383
H	0.201419	-2.334148	-0.541902
B	-1.676629	-0.045953	-0.458491
F	-0.610116	-0.662892	-1.148826
F	-2.328553	-1.003894	0.323309
F	-2.579172	0.475744	-1.390259

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	H3	1.050568
O1	H2	1.035488
O1	H8	1.012254
H4	O11	0.989234
O5	H6	0.975987
O5	H9	0.961857
O7	H10	0.964865
O7	B22	1.468002
O11	H12	0.964357
O13	H14	0.961574
O13	H15	0.986200
O16	H17	0.964284
O16	H18	0.999496
O19	H20	0.963294
O19	H21	0.967109
B22	F24	1.397808
B22	F23	1.412312
B22	F25	1.398193

Solvation input


CPCM Dielectric	-0.08448773Eh
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	-858.02320330	Eh
Nuclear Repulsion	799.53549405	Eh
Electronic Energy	-1657.55869735	Eh
One Electron Energy	-2781.56000746	Eh
Two Electron Energy	1124.00131011	Eh
Potential Energy	-1710.74350128	Eh
Kinetic Energy	852.72029799	Eh
Virial Ratio	2.00621881

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.79216	-16.17306	1.61909
y	2.86884	-2.91424	-0.04540
z	4.57689	-4.83744	-0.26055
μ [Debye]			4.16995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0232033	Eh
Dispersion correction	-0.00999	Eh
Final Single Point Energy	-857.9494796	Eh
CPCM Dielectric	-0.08448773	Eh
Nuclear Repulsion	799.53549405	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF78_orca
O	0.927302	0.257106	1.797656
H	0.709875	-0.710031	2.097000
H	1.699681	0.197871	1.087998
H	0.470828	-2.553849	1.529098
O	0.025288	3.049192	-1.186449
H	-0.380513	2.367600	-0.617846
O	-1.093671	1.015030	0.371874
H	0.116043	0.582898	1.287384
H	-0.289663	2.835464	-2.069792
H	-1.749656	1.445972	0.933066
O	0.383706	-2.126447	2.416972
H	-0.560024	-2.152416	2.613653
O	2.651849	2.413281	-1.177258
H	2.885390	2.263129	-2.097876
H	1.697573	2.661449	-1.196228
O	2.712032	0.097865	0.065336
H	2.369113	-0.550184	-0.560989
H	2.711070	0.967794	-0.426818
O	0.651949	-3.064220	-0.095453
H	1.583526	-2.922351	-0.295383
H	0.201419	-2.334148	-0.541902
B	-1.676629	-0.045953	-0.458491
F	-0.610116	-0.662892	-1.148826
F	-2.328553	-1.003894	0.323309
F	-2.579172	0.475744	-1.390259

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	H3	1.050568
O1	H2	1.035488
O1	H8	1.012254
H4	O11	0.989234
O5	H6	0.975987
O5	H9	0.961857
O7	H10	0.964865
O7	B22	1.468002
O11	H12	0.964357
O13	H14	0.961574
O13	H15	0.986200
O16	H17	0.964284
O16	H18	0.999496
O19	H20	0.963294
O19	H21	0.967109
B22	F24	1.397808
B22	F23	1.412312
B22	F25	1.398193

Solvation input


CPCM Dielectric	-0.08448889Eh
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	-858.02318048	Eh
Nuclear Repulsion	799.53549405	Eh
Electronic Energy	-1657.55867453	Eh
One Electron Energy	-2781.55881147	Eh
Two Electron Energy	1124.00013693	Eh
Potential Energy	-1710.74191940	Eh
Kinetic Energy	852.71873892	Eh
Virial Ratio	2.00622062

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.79216	-16.17305	1.61911
y	2.86884	-2.91414	-0.04531
z	4.57689	-4.83752	-0.26063
μ [Debye]			4.17003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02318048	Eh
Dispersion correction	-0.00999	Eh
Final Single Point Energy	-857.94945678	Eh
CPCM Dielectric	-0.08448889	Eh
Nuclear Repulsion	799.53549405	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF78_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496491
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 )
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