/7H2O/7H2O-BF3/water CONF149

Title:	/7H2O/7H2O-BF3/water CONF149_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496373
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 CONF149_orca
O	0.833819	1.394094	1.231668
H	1.802000	1.132380	0.949159
H	0.523336	2.203946	0.681289
H	3.600015	0.412416	1.358015
O	3.022852	-1.219414	-1.174273
H	2.135400	-1.567287	-0.987745
O	-0.879254	-0.305308	0.436141
H	0.189372	0.643283	0.960804
H	2.937955	-0.805018	-2.040337
H	-1.209270	-0.919419	1.137717
O	3.170443	0.785913	0.580378
H	3.137926	0.045709	-0.080312
O	-1.762821	-2.078622	2.259716
H	-1.110642	-2.779448	2.164005
H	-2.551329	-2.428314	1.826460
O	-0.154194	3.272631	-0.179204
H	-1.077070	2.918666	-0.149336
H	0.144659	3.089733	-1.079514
O	-2.531471	1.990609	0.080443
H	-2.943323	1.882292	-0.783827
H	-2.084752	1.138407	0.242420
B	-0.574431	-0.983597	-0.810619
F	-0.070825	-0.044159	-1.715237
F	0.410914	-2.000826	-0.608951
F	-1.696537	-1.612581	-1.357745

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	1.025864
O1	H3	1.027218
O1	H2	1.041960
H4	O11	0.963717
O5	H9	0.963846
O5	H6	0.971277
O7	H10	0.989066
O7	B22	1.451690
O11	H12	0.992709
O13	H15	0.965267
O13	H14	0.962110
O16	H17	0.988880
O16	H18	0.966086
O19	H21	0.975727
O19	H20	0.963492
B22	F23	1.398033
B22	F25	1.397888
B22	F24	1.430500

Solvation input


CPCM Dielectric	-0.07320069Eh
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	-858.02171658	Eh
Nuclear Repulsion	798.58867888	Eh
Electronic Energy	-1656.61039546	Eh
One Electron Energy	-2780.96809391	Eh
Two Electron Energy	1124.35769844	Eh
Potential Energy	-1710.71972500	Eh
Kinetic Energy	852.69800842	Eh
Virial Ratio	2.00624337

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.05793	-4.36345	0.69448
y	9.53384	-9.76000	-0.22616
z	9.14837	-8.51381	0.63456
μ [Debye]			2.45927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02171658	Eh
Dispersion correction	-0.00966809	Eh
Final Single Point Energy	-857.94693838	Eh
CPCM Dielectric	-0.07320069	Eh
Nuclear Repulsion	798.58867888	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF149_orca
O	0.833723	1.392876	1.231841
H	1.802650	1.133484	0.949162
H	0.523438	2.201827	0.681118
H	3.600932	0.413164	1.357210
O	3.027030	-1.220024	-1.175906
H	2.141292	-1.569144	-0.987353
O	-0.877723	-0.307499	0.435070
H	0.191271	0.641190	0.959726
H	2.937657	-0.805552	-2.040641
H	-1.207128	-0.921609	1.135446
O	3.170818	0.786086	0.579508
H	3.140616	0.045878	-0.080937
O	-1.765854	-2.074789	2.258937
H	-1.113752	-2.779030	2.176420
H	-2.552608	-2.432416	1.832938
O	-0.156379	3.273124	-0.173474
H	-1.079062	2.920312	-0.145383
H	0.141575	3.095900	-1.073489
O	-2.531589	1.989485	0.078192
H	-2.942595	1.890090	-0.786497
H	-2.084874	1.136395	0.231246
B	-0.574836	-0.985007	-0.813045
F	-0.073279	-0.046107	-1.719076
F	0.411409	-2.000098	-0.613040
F	-1.699933	-1.612423	-1.356820

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	1.025584
O1	H3	1.026633
O1	H2	1.042119
H4	O11	0.963789
O5	H9	0.963089
O5	H6	0.970551
O7	H10	0.988011
O7	B22	1.452084
O11	H12	0.992476
O13	H15	0.963511
O13	H14	0.963328
O16	H17	0.988235
O16	H18	0.964475
O19	H21	0.975060
O19	H20	0.962545
B22	F23	1.397850
B22	F25	1.398279
B22	F24	1.429367

Solvation input


CPCM Dielectric	-0.07326580Eh
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	-858.02163600	Eh
Nuclear Repulsion	798.42659307	Eh
Electronic Energy	-1656.44822907	Eh
One Electron Energy	-2780.66222274	Eh
Two Electron Energy	1124.21399367	Eh
Potential Energy	-1710.73595107	Eh
Kinetic Energy	852.71431506	Eh
Virial Ratio	2.00622403

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.07255	-4.36751	0.70504
y	9.54096	-9.76456	-0.22359
z	9.17424	-8.52726	0.64699
μ [Debye]			2.49779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.021636	Eh
Dispersion correction	-0.00965931	Eh
Final Single Point Energy	-857.94692947	Eh
CPCM Dielectric	-0.0732658	Eh
Nuclear Repulsion	798.42659307	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF149_orca
O	0.833654	1.388910	1.233325
H	1.802700	1.133580	0.946811
H	0.521107	2.200805	0.688928
H	3.602287	0.414735	1.353496
O	3.035011	-1.221556	-1.178325
H	2.150358	-1.572071	-0.991178
O	-0.877128	-0.311031	0.432202
H	0.192197	0.637546	0.958911
H	2.943871	-0.807867	-2.042815
H	-1.209229	-0.924875	1.130725
O	3.171504	0.787998	0.576225
H	3.143691	0.048519	-0.084530
O	-1.769056	-2.069800	2.265071
H	-1.118740	-2.777431	2.190605
H	-2.555552	-2.431893	1.844665
O	-0.158438	3.275718	-0.162281
H	-1.080881	2.923604	-0.135802
H	0.138661	3.105057	-1.062709
O	-2.532630	1.990677	0.068417
H	-2.938864	1.891434	-0.797703
H	-2.087708	1.138065	0.225647
B	-0.575229	-0.988367	-0.817097
F	-0.076056	-0.050365	-1.725071
F	0.411143	-2.001049	-0.619095
F	-1.703794	-1.614141	-1.357128

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	1.025338
O1	H3	1.026269
O1	H2	1.042273
H4	O11	0.963872
O5	H9	0.962698
O5	H6	0.969792
O7	H10	0.987436
O7	B22	1.452816
O11	H12	0.992069
O13	H15	0.962512
O13	H14	0.963949
O16	H17	0.987718
O16	H18	0.963412
O19	H21	0.974487
O19	H20	0.961790
B22	F23	1.397655
B22	F25	1.398887
B22	F24	1.427466

Solvation input


CPCM Dielectric	-0.07335160Eh
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	-858.02149984	Eh
Nuclear Repulsion	797.85811124	Eh
Electronic Energy	-1655.87961108	Eh
One Electron Energy	-2779.54201548	Eh
Two Electron Energy	1123.66240441	Eh
Potential Energy	-1710.74371684	Eh
Kinetic Energy	852.72221701	Eh
Virial Ratio	2.00621455

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.08773	-4.37258	0.71514
y	9.56476	-9.78094	-0.21618
z	9.21661	-8.55367	0.66294
μ [Debye]			2.53882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02149984	Eh
Dispersion correction	-0.00964029	Eh
Final Single Point Energy	-857.94696192	Eh
CPCM Dielectric	-0.0733516	Eh
Nuclear Repulsion	797.85811124	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF149_orca
O	0.833097	1.384559	1.234348
H	1.802072	1.128539	0.948325
H	0.521859	2.196975	0.690532
H	3.605394	0.419417	1.348412
O	3.044154	-1.222728	-1.182284
H	2.160841	-1.575462	-0.994533
O	-0.876161	-0.314959	0.429079
H	0.191493	0.633738	0.959497
H	2.950004	-0.809507	-2.046774
H	-1.210408	-0.927997	1.126933
O	3.171592	0.790746	0.571856
H	3.146625	0.050764	-0.088021
O	-1.774312	-2.063818	2.272144
H	-1.124307	-2.772786	2.207713
H	-2.560296	-2.432279	1.856077
O	-0.162139	3.280017	-0.147662
H	-1.083640	2.925009	-0.127785
H	0.137998	3.120012	-1.049136
O	-2.534503	1.990093	0.061351
H	-2.937815	1.899558	-0.807251
H	-2.090021	1.136490	0.212385
B	-0.575189	-0.992903	-0.820804
F	-0.078603	-0.055057	-1.730311
F	0.411272	-2.003754	-0.624919
F	-1.706038	-1.618365	-1.357717

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	1.025149
O1	H3	1.025975
O1	H2	1.042242
H4	O11	0.963903
O5	H9	0.962787
O5	H6	0.969491
O7	H10	0.987186
O7	B22	1.453410
O11	H12	0.991783
O13	H15	0.962625
O13	H14	0.963999
O16	H17	0.987720
O16	H18	0.963504
O19	H21	0.974173
O19	H20	0.961939
B22	F23	1.397625
B22	F25	1.399392
B22	F24	1.425937

Solvation input


CPCM Dielectric	-0.07364705Eh
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	-858.02134856	Eh
Nuclear Repulsion	797.17725322	Eh
Electronic Energy	-1655.19860178	Eh
One Electron Energy	-2778.20230829	Eh
Two Electron Energy	1123.00370650	Eh
Potential Energy	-1710.74126415	Eh
Kinetic Energy	852.71991559	Eh
Virial Ratio	2.00621709

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.10260	-4.37110	0.73150
y	9.60188	-9.80676	-0.20488
z	9.25004	-8.58074	0.66931
μ [Debye]			2.57343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02134856	Eh
Dispersion correction	-0.00961879	Eh
Final Single Point Energy	-857.94698323	Eh
CPCM Dielectric	-0.07364705	Eh
Nuclear Repulsion	797.17725322	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF149_orca
O	0.833281	1.378492	1.235373
H	1.802183	1.129184	0.943619
H	0.517471	2.196169	0.701840
H	3.606902	0.422755	1.344455
O	3.052513	-1.223378	-1.187086
H	2.170351	-1.578624	-0.998521
O	-0.875639	-0.318126	0.425431
H	0.193487	0.628221	0.954831
H	2.956401	-0.810347	-2.051808
H	-1.211008	-0.929267	1.124341
O	3.172621	0.792760	0.567549
H	3.149692	0.052262	-0.091560
O	-1.780055	-2.057104	2.278250
H	-1.130138	-2.766627	2.224122
H	-2.566247	-2.431481	1.866325
O	-0.164932	3.283561	-0.133049
H	-1.086604	2.927549	-0.119527
H	0.138475	3.131168	-1.035412
O	-2.536177	1.989387	0.054130
H	-2.935248	1.905353	-0.817632
H	-2.092730	1.134683	0.201730
B	-0.575288	-0.997997	-0.823840
F	-0.080810	-0.059891	-1.734477
F	0.411482	-2.007688	-0.629002
F	-1.706909	-1.624595	-1.358439

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	1.025157
O1	H3	1.026153
O1	H2	1.042135
H4	O11	0.963891
O5	H9	0.963108
O5	H6	0.969519
O7	H10	0.987138
O7	B22	1.453655
O11	H12	0.991609
O13	H15	0.963295
O13	H14	0.963714
O16	H17	0.988133
O16	H18	0.964126
O19	H21	0.974141
O19	H20	0.962439
B22	F23	1.397788
B22	F25	1.399638
B22	F24	1.425185

Solvation input


CPCM Dielectric	-0.07382770Eh
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	-858.02121518	Eh
Nuclear Repulsion	796.53506943	Eh
Electronic Energy	-1654.55628461	Eh
One Electron Energy	-2776.94418688	Eh
Two Electron Energy	1122.38790227	Eh
Potential Energy	-1710.73457760	Eh
Kinetic Energy	852.71336242	Eh
Virial Ratio	2.00622466

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.11104	-4.37148	0.73955
y	9.65176	-9.83766	-0.18590
z	9.27869	-8.60098	0.67771
μ [Debye]			2.59312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02121518	Eh
Dispersion correction	-0.00959968	Eh
Final Single Point Energy	-857.94699886	Eh
CPCM Dielectric	-0.0738277	Eh
Nuclear Repulsion	796.53506943	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF149_orca
O	0.833281	1.378492	1.235373
H	1.802183	1.129184	0.943619
H	0.517471	2.196169	0.701840
H	3.606902	0.422755	1.344455
O	3.052513	-1.223378	-1.187086
H	2.170351	-1.578624	-0.998521
O	-0.875639	-0.318126	0.425431
H	0.193487	0.628221	0.954831
H	2.956401	-0.810347	-2.051808
H	-1.211008	-0.929267	1.124341
O	3.172621	0.792760	0.567549
H	3.149692	0.052262	-0.091560
O	-1.780055	-2.057104	2.278250
H	-1.130138	-2.766627	2.224122
H	-2.566247	-2.431481	1.866325
O	-0.164932	3.283561	-0.133049
H	-1.086604	2.927549	-0.119527
H	0.138475	3.131168	-1.035412
O	-2.536177	1.989387	0.054130
H	-2.935248	1.905353	-0.817632
H	-2.092730	1.134683	0.201730
B	-0.575288	-0.997997	-0.823840
F	-0.080810	-0.059891	-1.734477
F	0.411482	-2.007688	-0.629002
F	-1.706909	-1.624595	-1.358439

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	1.025157
O1	H3	1.026153
O1	H2	1.042135
H4	O11	0.963891
O5	H9	0.963108
O5	H6	0.969519
O7	H10	0.987138
O7	B22	1.453655
O11	H12	0.991609
O13	H15	0.963295
O13	H14	0.963714
O16	H17	0.988133
O16	H18	0.964126
O19	H21	0.974141
O19	H20	0.962439
B22	F23	1.397788
B22	F25	1.399638
B22	F24	1.425185

Solvation input


CPCM Dielectric	-0.07382774Eh
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	-858.02124242	Eh
Nuclear Repulsion	796.53506943	Eh
Electronic Energy	-1654.55631185	Eh
One Electron Energy	-2776.94556095	Eh
Two Electron Energy	1122.38924910	Eh
Potential Energy	-1710.73626794	Eh
Kinetic Energy	852.71502552	Eh
Virial Ratio	2.00622273

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.11104	-4.37125	0.73979
y	9.65176	-9.83754	-0.18578
z	9.27869	-8.60105	0.67764
μ [Debye]			2.59337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02124242	Eh
Dispersion correction	-0.00959968	Eh
Final Single Point Energy	-857.94702609	Eh
CPCM Dielectric	-0.07382774	Eh
Nuclear Repulsion	796.53506943	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