/7H2O/7H2O-BF3/water CONF159

Title:	/7H2O/7H2O-BF3/water CONF159_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496381
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 CONF159_orca
O	0.602690	1.769016	0.804149
H	1.474574	1.688032	0.247499
H	0.003397	2.502106	0.404508
H	2.424214	1.327123	-1.432051
O	3.418842	-0.980856	0.300251
H	2.557764	-1.402986	0.162541
O	-0.734786	-0.330019	0.345703
H	0.088193	0.888180	0.666140
H	3.986038	-1.368352	-0.374391
H	-1.047855	-0.789074	1.163342
O	2.714012	1.464265	-0.524976
H	3.037593	0.576183	-0.227365
O	-1.590856	-1.689709	2.501593
H	-0.843895	-2.270615	2.684373
H	-2.244271	-2.266917	2.096513
O	-1.029639	3.430524	-0.211237
H	-1.377608	3.989247	0.491810
H	-1.745716	2.775089	-0.401848
O	-2.763180	1.406903	-0.621735
H	-2.153602	0.734883	-0.263534
H	-2.765637	1.238897	-1.569725
B	-0.299986	-1.249097	-0.693219
F	-1.304555	-2.174279	-1.001002
F	0.037791	-0.507001	-1.828379
F	0.843112	-1.996899	-0.287264

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	H8	1.029381
O1	H2	1.037593
O1	H3	1.027758
H4	O11	0.962069
O5	H6	0.968820
O5	H9	0.962812
O7	B22	1.453656
O7	H10	0.988573
O11	H12	0.990942
O13	H15	0.961358
O13	H14	0.963748
O16	H18	0.989290
O16	H17	0.963083
O19	H20	0.975451
O19	H21	0.962765
B22	F25	1.425019
B22	F24	1.397637
B22	F23	1.399947

Solvation input


CPCM Dielectric	-0.07478204Eh
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	-858.02125885	Eh
Nuclear Repulsion	794.66428480	Eh
Electronic Energy	-1652.68554365	Eh
One Electron Energy	-2773.31141512	Eh
Two Electron Energy	1120.62587147	Eh
Potential Energy	-1710.74602628	Eh
Kinetic Energy	852.72476744	Eh
Virial Ratio	2.00621126

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.93621	-1.72351	0.21271
y	13.18380	-12.53923	0.64457
z	7.94963	-7.16734	0.78229
μ [Debye]			2.63257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02125885	Eh
Dispersion correction	-0.00961218	Eh
Final Single Point Energy	-857.94726536	Eh
CPCM Dielectric	-0.07478204	Eh
Nuclear Repulsion	794.6642848	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF159_orca
O	0.600544	1.769066	0.804018
H	1.475474	1.688602	0.252131
H	0.003272	2.501468	0.399218
H	2.429428	1.334524	-1.435360
O	3.418432	-0.981230	0.302586
H	2.557468	-1.402579	0.161712
O	-0.734781	-0.331798	0.343717
H	0.087911	0.887460	0.663434
H	3.986515	-1.367288	-0.372263
H	-1.044890	-0.792823	1.160793
O	2.714270	1.464680	-0.523447
H	3.035255	0.573264	-0.231369
O	-1.589124	-1.687883	2.501600
H	-0.846097	-2.270204	2.693201
H	-2.246685	-2.269471	2.104924
O	-1.029845	3.432133	-0.209941
H	-1.378487	3.987044	0.496373
H	-1.745490	2.776804	-0.402604
O	-2.763981	1.407808	-0.621266
H	-2.152964	0.735029	-0.266646
H	-2.766709	1.244469	-1.570096
B	-0.299623	-1.250782	-0.695409
F	-1.304315	-2.175422	-1.004736
F	0.038714	-0.509188	-1.830484
F	0.842346	-1.999041	-0.288392

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	H8	1.029459
O1	H2	1.037572
O1	H3	1.028110
H4	O11	0.964189
O5	H6	0.968834
O5	H9	0.962902
O7	B22	1.453849
O7	H10	0.988092
O11	H12	0.991445
O13	H15	0.963319
O13	H14	0.963275
O16	H18	0.989304
O16	H17	0.963513
O19	H20	0.975566
O19	H21	0.962790
B22	F25	1.424657
B22	F24	1.397437
B22	F23	1.400017

Solvation input


CPCM Dielectric	-0.07497916Eh
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	-858.02133144	Eh
Nuclear Repulsion	794.44838673	Eh
Electronic Energy	-1652.46971817	Eh
One Electron Energy	-2772.90619074	Eh
Two Electron Energy	1120.43647256	Eh
Potential Energy	-1710.73691896	Eh
Kinetic Energy	852.71558752	Eh
Virial Ratio	2.00622217

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.93695	-1.72124	0.21571
y	13.19818	-12.54947	0.64870
z	7.96779	-7.18270	0.78508
μ [Debye]			2.64604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02133144	Eh
Dispersion correction	-0.00960401	Eh
Final Single Point Energy	-857.9473618	Eh
CPCM Dielectric	-0.07497916	Eh
Nuclear Repulsion	794.44838673	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF159_orca
O	0.600472	1.766143	0.802689
H	1.467749	1.687191	0.239438
H	-0.000427	2.502473	0.408740
H	2.439310	1.336442	-1.438791
O	3.417123	-0.979890	0.303395
H	2.556687	-1.402214	0.162127
O	-0.735573	-0.335455	0.340455
H	0.084573	0.886261	0.663118
H	3.985528	-1.366003	-0.371243
H	-1.042836	-0.799488	1.156623
O	2.716228	1.468291	-0.523231
H	3.035163	0.576853	-0.227203
O	-1.587294	-1.685637	2.505161
H	-0.847720	-2.269409	2.704122
H	-2.247695	-2.270862	2.115127
O	-1.027479	3.432007	-0.207973
H	-1.376195	3.988166	0.497803
H	-1.745274	2.778890	-0.399843
O	-2.764724	1.410220	-0.622546
H	-2.154099	0.736373	-0.269032
H	-2.766337	1.250101	-1.571905
B	-0.298965	-1.253714	-0.699290
F	-1.303629	-2.177584	-1.011813
F	0.040718	-0.511852	-1.833480
F	0.841335	-2.002664	-0.290756

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	H8	1.029478
O1	H2	1.037138
O1	H3	1.028814
H4	O11	0.965566
O5	H6	0.968847
O5	H9	0.962966
O7	B22	1.454268
O7	H10	0.987860
O11	H12	0.991975
O13	H15	0.964751
O13	H14	0.962988
O16	H18	0.989245
O16	H17	0.963865
O19	H20	0.975656
O19	H21	0.962769
B22	F25	1.424117
B22	F24	1.397187
B22	F23	1.400199

Solvation input


CPCM Dielectric	-0.07526035Eh
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	-858.02127579	Eh
Nuclear Repulsion	794.10748232	Eh
Electronic Energy	-1652.12875811	Eh
One Electron Energy	-2772.24956365	Eh
Two Electron Energy	1120.12080554	Eh
Potential Energy	-1710.73031711	Eh
Kinetic Energy	852.70904132	Eh
Virial Ratio	2.00622983

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.92545	-1.72012	0.20533
y	13.22308	-12.56439	0.65869
z	8.00951	-7.20924	0.80027
μ [Debye]			2.68575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02127579	Eh
Dispersion correction	-0.0095924	Eh
Final Single Point Energy	-857.94737098	Eh
CPCM Dielectric	-0.07526035	Eh
Nuclear Repulsion	794.10748232	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF159_orca
O	0.599190	1.765647	0.802171
H	1.470233	1.687628	0.244718
H	-0.000032	2.501179	0.403865
H	2.437210	1.336270	-1.437941
O	3.416428	-0.978963	0.303494
H	2.556307	-1.402054	0.162741
O	-0.736022	-0.336628	0.339017
H	0.085477	0.884925	0.660513
H	3.985115	-1.365722	-0.370518
H	-1.042922	-0.800590	1.155507
O	2.715912	1.468988	-0.523685
H	3.035635	0.578001	-0.227501
O	-1.587070	-1.684778	2.506931
H	-0.847558	-2.268563	2.706598
H	-2.246822	-2.269875	2.116950
O	-1.027680	3.432927	-0.206886
H	-1.375641	3.987253	0.500617
H	-1.745497	2.779985	-0.399128
O	-2.764644	1.411254	-0.623188
H	-2.154759	0.736951	-0.269465
H	-2.766254	1.251127	-1.572523
B	-0.298896	-1.254911	-0.700624
F	-1.303429	-2.178835	-1.013664
F	0.041131	-0.512834	-1.834561
F	0.841234	-2.003742	-0.291744

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	H8	1.029388
O1	H2	1.037091
O1	H3	1.028942
H4	O11	0.964963
O5	H6	0.968827
O5	H9	0.962954
O7	B22	1.454365
O7	H10	0.987980
O11	H12	0.991870
O13	H15	0.964208
O13	H14	0.963094
O16	H18	0.989218
O16	H17	0.963802
O19	H20	0.975584
O19	H21	0.962746
B22	F25	1.424018
B22	F24	1.397179
B22	F23	1.400256

Solvation input


CPCM Dielectric	-0.07522586Eh
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	-858.02126788	Eh
Nuclear Repulsion	794.01260862	Eh
Electronic Energy	-1652.03387650	Eh
One Electron Energy	-2772.05808513	Eh
Two Electron Energy	1120.02420863	Eh
Potential Energy	-1710.73435351	Eh
Kinetic Energy	852.71308563	Eh
Virial Ratio	2.00622505

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.92831	-1.71775	0.21056
y	13.23022	-12.57198	0.65824
z	8.02342	-7.21795	0.80548
μ [Debye]			2.69767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02126788	Eh
Dispersion correction	-0.00959012	Eh
Final Single Point Energy	-857.94738458	Eh
CPCM Dielectric	-0.07522586	Eh
Nuclear Repulsion	794.01260862	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF159_orca
O	0.599190	1.765647	0.802171
H	1.470233	1.687628	0.244718
H	-0.000032	2.501179	0.403865
H	2.437210	1.336270	-1.437941
O	3.416428	-0.978963	0.303494
H	2.556307	-1.402054	0.162741
O	-0.736022	-0.336628	0.339017
H	0.085477	0.884925	0.660513
H	3.985115	-1.365722	-0.370518
H	-1.042922	-0.800590	1.155507
O	2.715912	1.468988	-0.523685
H	3.035635	0.578001	-0.227501
O	-1.587070	-1.684778	2.506931
H	-0.847558	-2.268563	2.706598
H	-2.246822	-2.269875	2.116950
O	-1.027680	3.432927	-0.206886
H	-1.375641	3.987253	0.500617
H	-1.745497	2.779985	-0.399128
O	-2.764644	1.411254	-0.623188
H	-2.154759	0.736951	-0.269465
H	-2.766254	1.251127	-1.572523
B	-0.298896	-1.254911	-0.700624
F	-1.303429	-2.178835	-1.013664
F	0.041131	-0.512834	-1.834561
F	0.841234	-2.003742	-0.291744

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	H8	1.029388
O1	H2	1.037091
O1	H3	1.028942
H4	O11	0.964963
O5	H6	0.968827
O5	H9	0.962954
O7	B22	1.454365
O7	H10	0.987980
O11	H12	0.991870
O13	H15	0.964208
O13	H14	0.963094
O16	H18	0.989218
O16	H17	0.963802
O19	H20	0.975584
O19	H21	0.962746
B22	F25	1.424018
B22	F24	1.397179
B22	F23	1.400256

Solvation input


CPCM Dielectric	-0.07522540Eh
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	-858.02125365	Eh
Nuclear Repulsion	794.01260862	Eh
Electronic Energy	-1652.03386227	Eh
One Electron Energy	-2772.05720198	Eh
Two Electron Energy	1120.02333971	Eh
Potential Energy	-1710.73341433	Eh
Kinetic Energy	852.71216068	Eh
Virial Ratio	2.00622613

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.92831	-1.71774	0.21057
y	13.23022	-12.57183	0.65839
z	8.02342	-7.21807	0.80536
μ [Debye]			2.69768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02125365	Eh
Dispersion correction	-0.00959012	Eh
Final Single Point Energy	-857.94737035	Eh
CPCM Dielectric	-0.0752254	Eh
Nuclear Repulsion	794.01260862	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