/5H2O/5H2O-BF3/water CONF15

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF15_orca
H	-0.878720	0.953706	0.684134
O	2.026272	1.472283	0.407451
H	2.735230	0.933669	0.780860
O	-0.945501	0.490764	-2.492536
H	-1.323379	0.705109	-3.356081
H	1.992966	1.228569	-0.555472
H	-1.136910	-0.447979	-2.361755
O	-0.133877	0.538454	1.256267
H	0.773031	0.935394	0.932375
O	-1.908901	1.611433	-0.209700
H	-1.654602	1.269572	-1.095532
H	-2.759953	1.198971	-0.013702
O	1.821365	0.756096	-2.152488
H	2.131418	-0.155772	-2.152554
H	0.861822	0.684840	-2.320237
B	-0.155530	-0.971623	1.363509
F	0.915788	-1.495530	0.649272
F	-0.037051	-1.301749	2.707678
F	-1.361699	-1.428511	0.851665

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.026918
O2	H3	0.965485
O2	H6	0.993844
O4	H5	0.966667
O4	H7	0.966943
O8	H9	1.041609
O8	B16	1.514035
O10	H12	0.965831
O10	H11	0.982973
O13	H14	0.963139
O13	H15	0.976698
B16	F19	1.387651
B16	F17	1.390085
B16	F18	1.389176

Solvation input


CPCM Dielectric	-0.07461378Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.44049950	Eh
Nuclear Repulsion	558.39284029	Eh
Electronic Energy	-1263.83333979	Eh
One Electron Energy	-2091.45801659	Eh
Two Electron Energy	827.62467681	Eh
Potential Energy	-1406.53877489	Eh
Kinetic Energy	701.09827539	Eh
Virial Ratio	2.00619346

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.13641	-1.97675	-0.84034
y	11.78328	-11.24343	0.53985
z	-15.12963	11.07606	-4.05358
μ [Debye]			10.61155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4404995	Eh
Dispersion correction	-0.00685353	Eh
Final Single Point Energy	-705.38318115	Eh
CPCM Dielectric	-0.07461378	Eh
Nuclear Repulsion	558.39284029	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF15_orca
H	-0.878708	0.954084	0.684416
O	2.023397	1.474885	0.404623
H	2.734064	0.941145	0.779283
O	-0.942472	0.488704	-2.489945
H	-1.316740	0.715807	-3.349472
H	1.992959	1.228212	-0.557782
H	-1.140474	-0.447987	-2.371706
O	-0.133868	0.536845	1.255399
H	0.773344	0.933153	0.931943
O	-1.908179	1.608375	-0.209067
H	-1.656430	1.267004	-1.095430
H	-2.758376	1.197596	-0.014117
O	1.822695	0.753979	-2.154047
H	2.130460	-0.158309	-2.151721
H	0.863027	0.684058	-2.320020
B	-0.156308	-0.971958	1.365113
F	0.912394	-1.499090	0.649095
F	-0.034519	-1.300045	2.709677
F	-1.364497	-1.428760	0.856915

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.027082
O2	H3	0.964519
O2	H6	0.993981
O4	H5	0.964593
O4	H7	0.964663
O8	H9	1.041498
O8	B16	1.512953
O10	H12	0.964147
O10	H11	0.982625
O13	H14	0.962805
O13	H15	0.976421
B16	F19	1.388040
B16	F17	1.390206
B16	F18	1.389362

Solvation input


CPCM Dielectric	-0.07467454Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.44051274	Eh
Nuclear Repulsion	558.45590492	Eh
Electronic Energy	-1263.89641766	Eh
One Electron Energy	-2091.58852269	Eh
Two Electron Energy	827.69210503	Eh
Potential Energy	-1406.55855379	Eh
Kinetic Energy	701.11804105	Eh
Virial Ratio	2.00616511

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.14402	-1.98587	-0.84185
y	11.79859	-11.23791	0.56068
z	-15.14788	11.08705	-4.06083
μ [Debye]			10.63719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.44051274	Eh
Dispersion correction	-0.00685264	Eh
Final Single Point Energy	-705.38322674	Eh
CPCM Dielectric	-0.07467454	Eh
Nuclear Repulsion	558.45590492	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF15_orca
H	-0.880210	0.950664	0.680439
O	2.020306	1.476615	0.402178
H	2.733231	0.944354	0.773649
O	-0.939430	0.491879	-2.488764
H	-1.312462	0.724110	-3.346301
H	1.989535	1.232529	-0.561066
H	-1.140451	-0.443741	-2.374458
O	-0.135358	0.534320	1.252986
H	0.771427	0.932770	0.930986
O	-1.908262	1.607005	-0.206318
H	-1.655303	1.267866	-1.093058
H	-2.757570	1.194254	-0.014450
O	1.824862	0.750803	-2.155256
H	2.131705	-0.161692	-2.151099
H	0.865278	0.680926	-2.321442
B	-0.156917	-0.972657	1.367629
F	0.910775	-1.503366	0.652393
F	-0.033426	-1.297310	2.713221
F	-1.365955	-1.431632	0.861890

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.027598
O2	H3	0.964134
O2	H6	0.994165
O4	H5	0.963563
O4	H7	0.963774
O8	H9	1.041492
O8	B16	1.511485
O10	H12	0.963587
O10	H11	0.982503
O13	H14	0.962713
O13	H15	0.976372
B16	F19	1.388597
B16	F17	1.390389
B16	F18	1.389700

Solvation input


CPCM Dielectric	-0.07484854Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.44049918	Eh
Nuclear Repulsion	558.42474743	Eh
Electronic Energy	-1263.86524661	Eh
One Electron Energy	-2091.52062845	Eh
Two Electron Energy	827.65538184	Eh
Potential Energy	-1406.56279079	Eh
Kinetic Energy	701.12229161	Eh
Virial Ratio	2.00615899

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.14950	-1.99283	-0.84333
y	11.81446	-11.23826	0.57620
z	-15.17990	11.10346	-4.07644
μ [Debye]			10.68177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.44049918	Eh
Dispersion correction	-0.00685223	Eh
Final Single Point Energy	-705.38323568	Eh
CPCM Dielectric	-0.07484854	Eh
Nuclear Repulsion	558.42474743	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF15_orca
H	-0.880210	0.950664	0.680439
O	2.020306	1.476615	0.402178
H	2.733231	0.944354	0.773649
O	-0.939430	0.491879	-2.488764
H	-1.312462	0.724110	-3.346301
H	1.989535	1.232529	-0.561066
H	-1.140451	-0.443741	-2.374458
O	-0.135358	0.534320	1.252986
H	0.771427	0.932770	0.930986
O	-1.908262	1.607005	-0.206318
H	-1.655303	1.267866	-1.093058
H	-2.757570	1.194254	-0.014450
O	1.824862	0.750803	-2.155256
H	2.131705	-0.161692	-2.151099
H	0.865278	0.680926	-2.321442
B	-0.156917	-0.972657	1.367629
F	0.910775	-1.503366	0.652393
F	-0.033426	-1.297310	2.713221
F	-1.365955	-1.431632	0.861890

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.027598
O2	H3	0.964134
O2	H6	0.994165
O4	H5	0.963563
O4	H7	0.963774
O8	H9	1.041492
O8	B16	1.511485
O10	H12	0.963587
O10	H11	0.982503
O13	H14	0.962713
O13	H15	0.976372
B16	F19	1.388597
B16	F17	1.390389
B16	F18	1.389700

Solvation input


CPCM Dielectric	-0.07487879Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.44047946	Eh
Nuclear Repulsion	558.42474743	Eh
Electronic Energy	-1263.86522689	Eh
One Electron Energy	-2091.52082485	Eh
Two Electron Energy	827.65559796	Eh
Potential Energy	-1406.56196748	Eh
Kinetic Energy	701.12148803	Eh
Virial Ratio	2.00616012

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.14950	-1.99383	-0.84432
y	11.81446	-11.23746	0.57700
z	-15.17990	11.10283	-4.07707
μ [Debye]			10.68411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.44047946	Eh
Dispersion correction	-0.00685223	Eh
Final Single Point Energy	-705.38321596	Eh
CPCM Dielectric	-0.07487879	Eh
Nuclear Repulsion	558.42474743	Eh

Report data

This HTML file

Title:	/5H2O/5H2O-BF3/water CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495477
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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