/7H2O/7H2O-BF3/water CONF158

Title:	/7H2O/7H2O-BF3/water CONF158_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496379
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF158_orca
O	0.861806	1.213567	1.332823
H	1.817896	0.962925	1.006427
H	0.570695	2.094726	0.892256
H	3.659788	1.393519	0.412608
O	2.866558	-0.635557	-1.772668
H	3.041046	-1.569369	-1.613179
O	-0.875575	-0.409027	0.430792
H	0.201925	0.508435	0.987438
H	1.901144	-0.586871	-1.853415
H	-1.303715	-0.877528	1.187801
O	3.167509	0.583582	0.587198
H	3.094487	0.128467	-0.290925
O	-2.029685	-1.817870	2.424388
H	-2.796006	-2.210745	1.990149
H	-1.409905	-2.552002	2.517007
O	-0.061085	3.303016	0.212984
H	-0.946034	2.916113	-0.000415
H	0.377052	3.400700	-0.642253
O	-2.361842	1.937209	-0.223951
H	-1.953211	1.075044	-0.022187
H	-2.526651	1.906872	-1.172700
B	-0.515764	-1.326832	-0.639769
F	0.045679	-0.566469	-1.698125
F	0.431268	-2.271784	-0.211101
F	-1.638346	-2.004194	-1.130651

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	1.027271
O1	H2	1.040896
O1	H8	1.025644
H4	O11	0.963752
O5	H6	0.963269
O5	H9	0.970008
O7	H10	0.987856
O7	B22	1.455311
O11	H12	0.991747
O13	H14	0.964449
O13	H15	0.965223
O16	H17	0.989125
O16	H18	0.965886
O19	H20	0.975201
O19	H21	0.963435
B22	F23	1.418974
B22	F25	1.399991
B22	F24	1.404835

Solvation input


CPCM Dielectric	-0.07896089Eh
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	-858.02093709	Eh
Nuclear Repulsion	793.32123425	Eh
Electronic Energy	-1651.34217134	Eh
One Electron Energy	-2770.59245890	Eh
Two Electron Energy	1119.25028756	Eh
Potential Energy	-1710.71714636	Eh
Kinetic Energy	852.69620927	Eh
Virial Ratio	2.00624458

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.92712	-3.87371	1.05342
y	13.38065	-12.31792	1.06273
z	7.20241	-7.11909	0.08332
μ [Debye]			3.80932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02093709	Eh
Dispersion correction	-0.00953372	Eh
Final Single Point Energy	-857.94693925	Eh
CPCM Dielectric	-0.07896089	Eh
Nuclear Repulsion	793.32123425	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF158_orca
O	0.863712	1.212646	1.330268
H	1.821513	0.966262	1.006108
H	0.571484	2.094806	0.892815
H	3.663092	1.400151	0.414807
O	2.868544	-0.627611	-1.775703
H	3.047357	-1.560107	-1.613756
O	-0.872627	-0.410158	0.428798
H	0.205949	0.506700	0.981586
H	1.903386	-0.583927	-1.854450
H	-1.304638	-0.872795	1.187020
O	3.171808	0.588790	0.585926
H	3.098621	0.137807	-0.294173
O	-2.032221	-1.817698	2.419474
H	-2.793669	-2.211202	1.979409
H	-1.412861	-2.549939	2.513979
O	-0.061702	3.304430	0.219050
H	-0.946207	2.917839	0.005447
H	0.373987	3.407911	-0.634749
O	-2.356678	1.937870	-0.226167
H	-1.948655	1.074945	-0.026899
H	-2.516920	1.912680	-1.174973
B	-0.524063	-1.339206	-0.635213
F	0.040141	-0.594455	-1.701826
F	0.415294	-2.289344	-0.203379
F	-1.655621	-2.010479	-1.112866

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	1.027117
O1	H2	1.040753
O1	H8	1.025959
H4	O11	0.963820
O5	H6	0.963198
O5	H9	0.969350
O7	H10	0.987708
O7	B22	1.454904
O11	H12	0.991623
O13	H14	0.963486
O13	H15	0.963699
O16	H17	0.988650
O16	H18	0.964109
O19	H20	0.975105
O19	H21	0.962572
B22	F23	1.417972
B22	F25	1.399708
B22	F24	1.404149

Solvation input


CPCM Dielectric	-0.07913334Eh
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	-858.02094246	Eh
Nuclear Repulsion	792.88881858	Eh
Electronic Energy	-1650.90976103	Eh
One Electron Energy	-2769.71484310	Eh
Two Electron Energy	1118.80508207	Eh
Potential Energy	-1710.73236768	Eh
Kinetic Energy	852.71142522	Eh
Virial Ratio	2.00622663

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.03048	-3.94575	1.08473
y	13.52863	-12.41903	1.10960
z	7.14876	-7.07875	0.07001
μ [Debye]			3.94819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02094246	Eh
Dispersion correction	-0.00952236	Eh
Final Single Point Energy	-857.94702732	Eh
CPCM Dielectric	-0.07913334	Eh
Nuclear Repulsion	792.88881858	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF158_orca
O	0.872810	1.208552	1.319943
H	1.831706	0.969081	0.996584
H	0.576725	2.093647	0.891357
H	3.674657	1.427274	0.416983
O	2.872097	-0.598066	-1.783792
H	3.070718	-1.526175	-1.618483
O	-0.861216	-0.413347	0.424190
H	0.215955	0.500901	0.970279
H	1.906935	-0.576384	-1.859008
H	-1.301757	-0.857495	1.188481
O	3.190272	0.610360	0.581921
H	3.116845	0.166802	-0.301470
O	-2.047894	-1.817227	2.403009
H	-2.794098	-2.210410	1.938537
H	-1.425807	-2.544661	2.497987
O	-0.064845	3.311302	0.244719
H	-0.945799	2.921510	0.023978
H	0.368386	3.438809	-0.604861
O	-2.339880	1.939377	-0.235402
H	-1.932356	1.074852	-0.042804
H	-2.482043	1.930920	-1.186690
B	-0.552072	-1.382211	-0.617910
F	0.010943	-0.689632	-1.718350
F	0.372018	-2.340432	-0.174993
F	-1.713280	-2.041452	-1.043641

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	1.027008
O1	H2	1.039899
O1	H8	1.026885
H4	O11	0.963941
O5	H6	0.963413
O5	H9	0.968331
O7	H10	0.987666
O7	B22	1.456104
O11	H12	0.991219
O13	H14	0.962885
O13	H15	0.961859
O16	H17	0.988304
O16	H18	0.962150
O19	H20	0.974973
O19	H21	0.961889
B22	F23	1.416905
B22	F25	1.401517
B22	F24	1.402963

Solvation input


CPCM Dielectric	-0.07978518Eh
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	-858.02058325	Eh
Nuclear Repulsion	790.99337423	Eh
Electronic Energy	-1649.01395748	Eh
One Electron Energy	-2765.90194699	Eh
Two Electron Energy	1116.88798952	Eh
Potential Energy	-1710.74503463	Eh
Kinetic Energy	852.72445139	Eh
Virial Ratio	2.00621084

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.38367	-4.18258	1.20109
y	14.02444	-12.77314	1.25130
z	6.93208	-6.93645	-0.00438
μ [Debye]			4.40867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02058325	Eh
Dispersion correction	-0.00948336	Eh
Final Single Point Energy	-857.94700381	Eh
CPCM Dielectric	-0.07978518	Eh
Nuclear Repulsion	790.99337423	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF158_orca
O	0.876379	1.205506	1.317808
H	1.838849	0.976261	0.998035
H	0.576637	2.093622	0.897387
H	3.679157	1.434470	0.414973
O	2.870891	-0.591321	-1.786091
H	3.081254	-1.517104	-1.621375
O	-0.858502	-0.415187	0.427259
H	0.224978	0.496707	0.959608
H	1.905264	-0.581541	-1.859218
H	-1.301882	-0.855002	1.192170
O	3.196319	0.616429	0.578405
H	3.119041	0.176853	-0.306461
O	-2.056211	-1.818159	2.402607
H	-2.795979	-2.210250	1.925445
H	-1.430675	-2.544254	2.496440
O	-0.067036	3.311778	0.253464
H	-0.945664	2.919222	0.025465
H	0.369260	3.450259	-0.594233
O	-2.335914	1.936418	-0.242078
H	-1.928801	1.072158	-0.047565
H	-2.468597	1.930380	-1.195274
B	-0.560832	-1.391089	-0.611924
F	-0.002113	-0.704497	-1.716696
F	0.361929	-2.350823	-0.168967
F	-1.728735	-2.044954	-1.028612

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	1.027302
O1	H2	1.039787
O1	H8	1.027145
H4	O11	0.963864
O5	H6	0.963565
O5	H9	0.968441
O7	H10	0.987478
O7	B22	1.456329
O11	H12	0.991053
O13	H14	0.963678
O13	H15	0.962971
O16	H17	0.988975
O16	H18	0.963391
O19	H20	0.974947
O19	H21	0.962405
B22	F23	1.415661
B22	F25	1.401844
B22	F24	1.403135

Solvation input


CPCM Dielectric	-0.07988801Eh
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	-858.02053346	Eh
Nuclear Repulsion	790.58032383	Eh
Electronic Energy	-1648.60085729	Eh
One Electron Energy	-2765.08418090	Eh
Two Electron Energy	1116.48332361	Eh
Potential Energy	-1710.74040241	Eh
Kinetic Energy	852.71986895	Eh
Virial Ratio	2.00621619

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.50187	-4.24782	1.25404
y	14.11578	-12.83331	1.28247
z	6.86160	-6.89684	-0.03524
μ [Debye]			4.56010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02053346	Eh
Dispersion correction	-0.00947458	Eh
Final Single Point Energy	-857.94701235	Eh
CPCM Dielectric	-0.07988801	Eh
Nuclear Repulsion	790.58032383	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF158_orca
O	0.876379	1.205506	1.317808
H	1.838849	0.976261	0.998035
H	0.576637	2.093622	0.897387
H	3.679157	1.434470	0.414973
O	2.870891	-0.591321	-1.786091
H	3.081254	-1.517104	-1.621375
O	-0.858502	-0.415187	0.427259
H	0.224978	0.496707	0.959608
H	1.905264	-0.581541	-1.859218
H	-1.301882	-0.855002	1.192170
O	3.196319	0.616429	0.578405
H	3.119041	0.176853	-0.306461
O	-2.056211	-1.818159	2.402607
H	-2.795979	-2.210250	1.925445
H	-1.430675	-2.544254	2.496440
O	-0.067036	3.311778	0.253464
H	-0.945664	2.919222	0.025465
H	0.369260	3.450259	-0.594233
O	-2.335914	1.936418	-0.242078
H	-1.928801	1.072158	-0.047565
H	-2.468597	1.930380	-1.195274
B	-0.560832	-1.391089	-0.611924
F	-0.002113	-0.704497	-1.716696
F	0.361929	-2.350823	-0.168967
F	-1.728735	-2.044954	-1.028612

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	1.027302
O1	H2	1.039787
O1	H8	1.027145
H4	O11	0.963864
O5	H6	0.963565
O5	H9	0.968441
O7	H10	0.987478
O7	B22	1.456329
O11	H12	0.991053
O13	H14	0.963678
O13	H15	0.962971
O16	H17	0.988975
O16	H18	0.963391
O19	H20	0.974947
O19	H21	0.962405
B22	F23	1.415661
B22	F25	1.401844
B22	F24	1.403135

Solvation input


CPCM Dielectric	-0.07988501Eh
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	-858.02048106	Eh
Nuclear Repulsion	790.58032383	Eh
Electronic Energy	-1648.60080488	Eh
One Electron Energy	-2765.08125259	Eh
Two Electron Energy	1116.48044771	Eh
Potential Energy	-1710.73709954	Eh
Kinetic Energy	852.71661849	Eh
Virial Ratio	2.00621996

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.50187	-4.24785	1.25401
y	14.11578	-12.83318	1.28261
z	6.86160	-6.89649	-0.03489
μ [Debye]			4.56028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02048106	Eh
Dispersion correction	-0.00947458	Eh
Final Single Point Energy	-857.94695995	Eh
CPCM Dielectric	-0.07988501	Eh
Nuclear Repulsion	790.58032383	Eh

Report data

This HTML file

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

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