/7H2O/7H2O-BF3/water CONF2

Title:	/7H2O/7H2O-BF3/water CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496407
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF2_orca
O	0.305530	1.829828	1.386110
H	1.069509	1.137442	1.526884
H	0.474083	2.210593	0.441009
H	2.664597	0.437351	0.718398
O	1.559315	-1.457009	-1.852684
H	1.456080	-1.821804	-0.953674
O	-1.946263	0.691023	1.111355
H	-0.589461	1.336616	1.334076
H	0.678210	-1.133416	-2.069262
H	-2.484207	0.620829	1.907077
O	2.236294	0.222800	1.569050
H	1.870110	-0.677453	1.423804
O	1.126275	-2.153251	0.835549
H	1.313588	-3.013567	1.225876
H	0.163597	-2.044595	0.879779
O	0.810406	2.598726	-0.976868
H	1.583788	2.009476	-1.150506
H	0.096110	2.228617	-1.508958
O	2.821713	0.823825	-1.137638
H	2.418504	-0.012072	-1.472598
H	3.622699	0.964666	-1.651961
B	-2.124988	-0.415474	0.188121
F	-1.642630	-1.640078	0.739601
F	-3.472130	-0.607582	-0.132744
F	-1.388972	-0.127880	-0.967351

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	1.023218
O1	H3	1.032767
O1	H2	1.040615
H4	O11	0.976260
O5	H6	0.975680
O5	H9	0.963309
O7	H10	0.963060
O7	B22	1.452115
O11	H12	0.982671
O13	H14	0.963112
O13	H15	0.969800
O16	H17	0.987667
O16	H18	0.964531
O19	H21	0.962259
O19	H20	0.986661
B22	F23	1.427044
B22	F25	1.399838
B22	F24	1.398088

Solvation input


CPCM Dielectric	-0.06937314Eh
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	-858.02922028	Eh
Nuclear Repulsion	806.28896237	Eh
Electronic Energy	-1664.31818265	Eh
One Electron Energy	-2795.70539561	Eh
Two Electron Energy	1131.38721296	Eh
Potential Energy	-1710.70860365	Eh
Kinetic Energy	852.67938337	Eh
Virial Ratio	2.00627415

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.25981	-19.36450	2.89531
y	4.98061	-5.34134	-0.36073
z	0.27514	-0.05370	0.22144
μ [Debye]			7.43753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02922028	Eh
Dispersion correction	-0.01016461	Eh
Final Single Point Energy	-857.95015916	Eh
CPCM Dielectric	-0.06937314	Eh
Nuclear Repulsion	806.28896237	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF2_orca
O	0.303919	1.831113	1.385365
H	1.068090	1.139164	1.527168
H	0.472651	2.211377	0.440318
H	2.664364	0.438976	0.720499
O	1.561354	-1.459581	-1.848585
H	1.455490	-1.824658	-0.950073
O	-1.947018	0.690559	1.112777
H	-0.590300	1.336526	1.332322
H	0.681323	-1.134960	-2.067218
H	-2.474385	0.609299	1.914624
O	2.234957	0.224309	1.570559
H	1.868692	-0.675546	1.424121
O	1.126382	-2.153514	0.833384
H	1.314431	-3.011430	1.228328
H	0.163723	-2.045562	0.878029
O	0.811687	2.598554	-0.978077
H	1.584608	2.007907	-1.149550
H	0.097765	2.228345	-1.510404
O	2.821267	0.820497	-1.135614
H	2.409729	-0.008607	-1.478208
H	3.621946	0.959789	-1.650956
B	-2.124912	-0.412731	0.185808
F	-1.637401	-1.637272	0.729539
F	-3.472777	-0.606955	-0.130573
F	-1.393822	-0.117985	-0.971137

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	1.023258
O1	H3	1.032562
O1	H2	1.040605
H4	O11	0.976255
O5	H6	0.975609
O5	H9	0.963137
O7	H10	0.963160
O7	B22	1.451953
O11	H12	0.982514
O13	H14	0.962997
O13	H15	0.969721
O16	H17	0.987762
O16	H18	0.964423
O19	H21	0.962323
O19	H20	0.986989
B22	F23	1.425767
B22	F25	1.399961
B22	F24	1.398056

Solvation input


CPCM Dielectric	-0.06949316Eh
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	-858.02928533	Eh
Nuclear Repulsion	806.44175547	Eh
Electronic Energy	-1664.47104079	Eh
One Electron Energy	-2795.99995581	Eh
Two Electron Energy	1131.52891502	Eh
Potential Energy	-1710.71297789	Eh
Kinetic Energy	852.68369256	Eh
Virial Ratio	2.00626914

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.26160	-19.36512	2.89648
y	4.94447	-5.31902	-0.37455
z	0.30422	-0.07373	0.23049
μ [Debye]			7.44666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02928533	Eh
Dispersion correction	-0.01016812	Eh
Final Single Point Energy	-857.95015717	Eh
CPCM Dielectric	-0.06949316	Eh
Nuclear Repulsion	806.44175547	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF2_orca
O	0.301574	1.834177	1.384645
H	1.064947	1.141720	1.527233
H	0.470583	2.213696	0.439917
H	2.660881	0.442172	0.721596
O	1.560072	-1.461619	-1.843276
H	1.454270	-1.826999	-0.944424
O	-1.946788	0.690003	1.115006
H	-0.592416	1.338583	1.330728
H	0.681172	-1.134258	-2.061100
H	-2.453828	0.587303	1.928480
O	2.232771	0.227892	1.572496
H	1.866242	-0.671480	1.425841
O	1.126229	-2.153121	0.827358
H	1.315623	-3.008267	1.227423
H	0.163365	-2.046727	0.872415
O	0.810980	2.598083	-0.981289
H	1.582454	2.005059	-1.151537
H	0.096463	2.228101	-1.512671
O	2.816099	0.817561	-1.136840
H	2.412308	-0.020940	-1.466890
H	3.618129	0.953720	-1.651019
B	-2.122442	-0.407849	0.181514
F	-1.629400	-1.632017	0.714772
F	-3.470934	-0.604105	-0.131358
F	-1.396586	-0.103072	-0.976573

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	1.023591
O1	H3	1.032042
O1	H2	1.040464
H4	O11	0.976332
O5	H6	0.976028
O5	H9	0.962849
O7	H10	0.964042
O7	B22	1.451737
O11	H12	0.982202
O13	H14	0.962911
O13	H15	0.969772
O16	H17	0.987843
O16	H18	0.964255
O19	H21	0.962378
O19	H20	0.987453
B22	F23	1.423391
B22	F25	1.400329
B22	F24	1.398154

Solvation input


CPCM Dielectric	-0.06960146Eh
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	-858.02950389	Eh
Nuclear Repulsion	806.93006373	Eh
Electronic Energy	-1664.95956763	Eh
One Electron Energy	-2796.95296415	Eh
Two Electron Energy	1131.99339653	Eh
Potential Energy	-1710.71866951	Eh
Kinetic Energy	852.68916562	Eh
Virial Ratio	2.00626294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.25607	-19.34560	2.91046
y	4.86843	-5.28874	-0.42032
z	0.37449	-0.09951	0.27498
μ [Debye]			7.50717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02950389	Eh
Dispersion correction	-0.010181	Eh
Final Single Point Energy	-857.95020851	Eh
CPCM Dielectric	-0.06960146	Eh
Nuclear Repulsion	806.93006373	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF2_orca
O	0.296752	1.841966	1.382528
H	1.061530	1.152566	1.530421
H	0.468015	2.218914	0.438339
H	2.655736	0.446565	0.725504
O	1.558439	-1.465552	-1.833072
H	1.451864	-1.830580	-0.932760
O	-1.945033	0.688643	1.118928
H	-0.595363	1.341129	1.326013
H	0.680250	-1.136710	-2.052121
H	-2.411833	0.545796	1.953708
O	2.227034	0.234121	1.576713
H	1.860404	-0.664592	1.429811
O	1.126037	-2.152329	0.818947
H	1.315946	-3.004710	1.224818
H	0.162564	-2.046992	0.861278
O	0.811382	2.597808	-0.987677
H	1.580806	2.000337	-1.153137
H	0.095964	2.226508	-1.516987
O	2.809019	0.809180	-1.133292
H	2.401756	-0.029818	-1.461159
H	3.611484	0.940519	-1.647996
B	-2.117486	-0.400568	0.173911
F	-1.618013	-1.625479	0.692677
F	-3.466418	-0.599253	-0.137493
F	-1.399060	-0.079854	-0.985454

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	1.024647
O1	H3	1.030977
O1	H2	1.040207
H4	O11	0.976460
O5	H6	0.977326
O5	H9	0.962983
O7	H10	0.967039
O7	B22	1.452301
O11	H12	0.981673
O13	H14	0.962990
O13	H15	0.970138
O16	H17	0.988110
O16	H18	0.964290
O19	H21	0.962351
O19	H20	0.988573
B22	F23	1.420915
B22	F25	1.401114
B22	F24	1.398594

Solvation input


CPCM Dielectric	-0.06981928Eh
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	-858.02982353	Eh
Nuclear Repulsion	807.68027148	Eh
Electronic Energy	-1665.71009500	Eh
One Electron Energy	-2798.41769148	Eh
Two Electron Energy	1132.70759648	Eh
Potential Energy	-1710.71710850	Eh
Kinetic Energy	852.68728498	Eh
Virial Ratio	2.00626553

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.23708	-19.31281	2.92427
y	4.75539	-5.24270	-0.48731
z	0.48538	-0.15400	0.33138
μ [Debye]			7.58233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02982353	Eh
Dispersion correction	-0.01020344	Eh
Final Single Point Energy	-857.95024608	Eh
CPCM Dielectric	-0.06981928	Eh
Nuclear Repulsion	807.68027148	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF2_orca
O	0.298335	1.840873	1.382748
H	1.061968	1.149892	1.528636
H	0.468855	2.218267	0.438435
H	2.656738	0.445625	0.724938
O	1.557970	-1.464076	-1.835584
H	1.451767	-1.829061	-0.935322
O	-1.943714	0.688110	1.118062
H	-0.594987	1.342072	1.327499
H	0.679125	-1.136672	-2.054610
H	-2.418708	0.555373	1.946522
O	2.228401	0.233070	1.576278
H	1.862017	-0.665980	1.429953
O	1.125758	-2.152009	0.821649
H	1.314903	-3.006555	1.223232
H	0.162384	-2.045808	0.863810
O	0.811644	2.598526	-0.986522
H	1.581284	2.001711	-1.152825
H	0.096087	2.227430	-1.515905
O	2.810485	0.810651	-1.132687
H	2.401731	-0.026071	-1.463893
H	3.612532	0.943355	-1.647611
B	-2.117804	-0.403609	0.175948
F	-1.623149	-1.629217	0.700675
F	-3.466323	-0.599437	-0.138797
F	-1.395527	-0.088845	-0.982183

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	1.024636
O1	H3	1.031131
O1	H2	1.040131
H4	O11	0.976438
O5	H6	0.977223
O5	H9	0.963086
O7	H10	0.964150
O7	B22	1.452493
O11	H12	0.981804
O13	H14	0.962961
O13	H15	0.970127
O16	H17	0.988024
O16	H18	0.964355
O19	H21	0.962308
O19	H20	0.988373
B22	F23	1.422019
B22	F25	1.400724
B22	F24	1.398541

Solvation input


CPCM Dielectric	-0.06970712Eh
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	-858.02977507	Eh
Nuclear Repulsion	807.53562096	Eh
Electronic Energy	-1665.56539603	Eh
One Electron Energy	-2798.12981149	Eh
Two Electron Energy	1132.56441546	Eh
Potential Energy	-1710.71895287	Eh
Kinetic Energy	852.68917780	Eh
Virial Ratio	2.00626324

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.23316	-19.31837	2.91479
y	4.79555	-5.26370	-0.46816
z	0.45192	-0.14211	0.30982
μ [Debye]			7.54498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02977507	Eh
Dispersion correction	-0.01019981	Eh
Final Single Point Energy	-857.95026498	Eh
CPCM Dielectric	-0.06970712	Eh
Nuclear Repulsion	807.53562096	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF2_orca
O	0.298335	1.840873	1.382748
H	1.061968	1.149892	1.528636
H	0.468855	2.218267	0.438435
H	2.656738	0.445625	0.724938
O	1.557970	-1.464076	-1.835584
H	1.451767	-1.829061	-0.935322
O	-1.943714	0.688110	1.118062
H	-0.594987	1.342072	1.327499
H	0.679125	-1.136672	-2.054610
H	-2.418708	0.555373	1.946522
O	2.228401	0.233070	1.576278
H	1.862017	-0.665980	1.429953
O	1.125758	-2.152009	0.821649
H	1.314903	-3.006555	1.223232
H	0.162384	-2.045808	0.863810
O	0.811644	2.598526	-0.986522
H	1.581284	2.001711	-1.152825
H	0.096087	2.227430	-1.515905
O	2.810485	0.810651	-1.132687
H	2.401731	-0.026071	-1.463893
H	3.612532	0.943355	-1.647611
B	-2.117804	-0.403609	0.175948
F	-1.623149	-1.629217	0.700675
F	-3.466323	-0.599437	-0.138797
F	-1.395527	-0.088845	-0.982183

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	1.024636
O1	H3	1.031131
O1	H2	1.040131
H4	O11	0.976438
O5	H6	0.977223
O5	H9	0.963086
O7	H10	0.964150
O7	B22	1.452493
O11	H12	0.981804
O13	H14	0.962961
O13	H15	0.970127
O16	H17	0.988024
O16	H18	0.964355
O19	H21	0.962308
O19	H20	0.988373
B22	F23	1.422019
B22	F25	1.400724
B22	F24	1.398541

Solvation input


CPCM Dielectric	-0.06970743Eh
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	-858.02976549	Eh
Nuclear Repulsion	807.53562096	Eh
Electronic Energy	-1665.56538645	Eh
One Electron Energy	-2798.12975405	Eh
Two Electron Energy	1132.56436759	Eh
Potential Energy	-1710.71835248	Eh
Kinetic Energy	852.68858699	Eh
Virial Ratio	2.00626393

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.23316	-19.31850	2.91466
y	4.79555	-5.26349	-0.46795
z	0.45192	-0.14192	0.31000
μ [Debye]			7.54461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02976549	Eh
Dispersion correction	-0.01019981	Eh
Final Single Point Energy	-857.9502554	Eh
CPCM Dielectric	-0.06970743	Eh
Nuclear Repulsion	807.53562096	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances