/8H2O/8h2O-BF3/water CONF25

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF25_orca
B	0.770681	-1.492692	0.842041
F	2.142514	-1.669674	0.950247
F	0.382227	-1.615130	-0.493558
F	0.088992	-2.430221	1.616843
O	0.435208	-0.136794	1.380970
H	1.038585	0.648358	1.053355
H	-0.571935	0.146998	1.257147
H	0.721151	1.356152	-2.402222
H	-3.506469	-2.190035	1.528460
O	-1.950112	0.486540	1.068311
H	-2.092199	0.373847	0.095067
O	1.822569	1.784217	0.578822
H	1.120198	2.434586	0.336537
H	-2.427985	-0.262443	1.492084
H	2.160519	1.467278	-0.282476
O	-0.177720	1.729799	-2.500471
H	-0.220139	2.080430	-3.396058
O	-3.008188	-1.754815	2.228033
H	-2.169177	-2.228414	2.246393
O	-0.241896	3.351709	-0.247727
H	-0.289531	2.882238	-1.104091
H	-0.966201	2.978840	0.265775
O	2.363233	0.771757	-1.958768
H	2.442396	-0.187878	-1.926755
H	3.108421	1.074836	-2.488587
O	-2.196145	0.110060	-1.588373
H	-1.482056	0.667310	-1.962829
H	-1.860791	-0.789462	-1.663964

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.387428
B1	F3	1.396321
B1	O5	1.497146
B1	F4	1.394266
O5	H6	1.043005
O5	H7	1.053664
H8	O16	0.978383
H9	O18	0.962862
O10	H11	0.989996
O10	H14	0.984338
O12	H15	0.978006
O12	H13	0.987424
O16	H17	0.962714
O18	H19	0.963625
O20	H22	0.962981
O20	H21	0.977769
O23	H25	0.963260
O23	H24	0.963427
O26	H28	0.962973
O26	H27	0.980137

Solvation input


CPCM Dielectric	-0.08814781Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31200095	Eh
Nuclear Repulsion	937.85887670	Eh
Electronic Energy	-1872.17087765	Eh
One Electron Energy	-3163.95923775	Eh
Two Electron Energy	1291.78836011	Eh
Potential Energy	-1862.83372963	Eh
Kinetic Energy	928.52172868	Eh
Virial Ratio	2.00623601

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.04654	8.13743	0.09089
y	17.01864	-16.28177	0.73687
z	-10.45557	6.01947	-4.43609
μ [Debye]			11.43248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31200095	Eh
Dispersion correction	-0.01165848	Eh
Final Single Point Energy	-934.23002524	Eh
CPCM Dielectric	-0.08814781	Eh
Nuclear Repulsion	937.8588767	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF25_orca
B	0.770953	-1.492339	0.842790
F	2.141370	-1.671983	0.958165
F	0.388911	-1.613756	-0.494774
F	0.083258	-2.428882	1.613952
O	0.435079	-0.136841	1.381179
H	1.038560	0.649084	1.055647
H	-0.572083	0.146774	1.257327
H	0.719760	1.355693	-2.403027
H	-3.503659	-2.191699	1.527199
O	-1.949817	0.486691	1.066134
H	-2.092913	0.371137	0.093444
O	1.822970	1.784230	0.578531
H	1.121195	2.435509	0.336926
H	-2.427146	-0.261286	1.492475
H	2.159585	1.467911	-0.283067
O	-0.178445	1.731605	-2.500690
H	-0.221699	2.081984	-3.396126
O	-3.006520	-1.755772	2.227041
H	-2.167640	-2.229545	2.247078
O	-0.239905	3.352735	-0.247771
H	-0.288572	2.884102	-1.104399
H	-0.963591	2.979084	0.265842
O	2.359728	0.771755	-1.959064
H	2.434196	-0.188230	-1.926624
H	3.107171	1.069440	-2.488848
O	-2.196366	0.107448	-1.589875
H	-1.486573	0.670765	-1.962553
H	-1.851660	-0.788186	-1.662717

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.386948
B1	F3	1.396344
B1	O5	1.496679
B1	F4	1.394535
O5	H6	1.042995
O5	H7	1.053638
H8	O16	0.978581
H9	O18	0.962787
O10	H11	0.989927
O10	H14	0.984418
O12	H15	0.977609
O12	H13	0.987434
O16	H17	0.962519
O18	H19	0.963630
O20	H22	0.962878
O20	H21	0.977649
O23	H25	0.963306
O23	H24	0.963415
O26	H28	0.962439
O26	H27	0.979807

Solvation input


CPCM Dielectric	-0.08798233Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31205363	Eh
Nuclear Repulsion	937.93767780	Eh
Electronic Energy	-1872.24973143	Eh
One Electron Energy	-3164.10468542	Eh
Two Electron Energy	1291.85495399	Eh
Potential Energy	-1862.83825661	Eh
Kinetic Energy	928.52620298	Eh
Virial Ratio	2.00623122

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.04620	8.13919	0.09299
y	17.01781	-16.28013	0.73768
z	-10.45885	6.03082	-4.42803
μ [Debye]			11.41272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31205363	Eh
Dispersion correction	-0.01166047	Eh
Final Single Point Energy	-934.23002471	Eh
CPCM Dielectric	-0.08798233	Eh
Nuclear Repulsion	937.9376778	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF25_orca
B	0.770004	-1.491779	0.845831
F	2.138174	-1.677049	0.971028
F	0.396887	-1.613043	-0.494461
F	0.072660	-2.424852	1.613409
O	0.435461	-0.135389	1.380834
H	1.038886	0.649457	1.053313
H	-0.571618	0.148023	1.256328
H	0.718992	1.360589	-2.404903
H	-3.499650	-2.195815	1.526738
O	-1.949881	0.485701	1.065379
H	-2.091141	0.374161	0.091966
O	1.824132	1.785519	0.579438
H	1.122534	2.436821	0.337261
H	-2.426684	-0.265033	1.487308
H	2.159636	1.468627	-0.282119
O	-0.179805	1.735802	-2.501785
H	-0.225394	2.085993	-3.397022
O	-3.003056	-1.759272	2.226549
H	-2.163011	-2.231032	2.245108
O	-0.236636	3.355089	-0.247353
H	-0.285469	2.886981	-1.104220
H	-0.960209	2.980668	0.265780
O	2.352901	0.770698	-1.959024
H	2.421766	-0.189759	-1.926418
H	3.102044	1.062092	-2.490152
O	-2.193922	0.105269	-1.590399
H	-1.484299	0.668404	-1.962345
H	-1.847157	-0.789400	-1.661868

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.386322
B1	F3	1.396533
B1	O5	1.495975
B1	F4	1.395023
O5	H6	1.042773
O5	H7	1.053581
H8	O16	0.978778
H9	O18	0.962762
O10	H11	0.989913
O10	H14	0.984361
O12	H15	0.977376
O12	H13	0.987463
O16	H17	0.962373
O18	H19	0.963627
O20	H22	0.962837
O20	H21	0.977615
O23	H25	0.963443
O23	H24	0.963475
O26	H28	0.962178
O26	H27	0.979301

Solvation input


CPCM Dielectric	-0.08803479Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31216042	Eh
Nuclear Repulsion	938.05968920	Eh
Electronic Energy	-1872.37184962	Eh
One Electron Energy	-3164.32717347	Eh
Two Electron Energy	1291.95532385	Eh
Potential Energy	-1862.84197907	Eh
Kinetic Energy	928.52981865	Eh
Virial Ratio	2.00622742

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.03182	8.12979	0.09797
y	17.01479	-16.27895	0.73584
z	-10.49839	6.05633	-4.44206
μ [Debye]			11.44740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31216042	Eh
Dispersion correction	-0.01166484	Eh
Final Single Point Energy	-934.23002982	Eh
CPCM Dielectric	-0.08803479	Eh
Nuclear Repulsion	938.0596892	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF25_orca
B	0.770004	-1.491779	0.845831
F	2.138174	-1.677049	0.971028
F	0.396887	-1.613043	-0.494461
F	0.072660	-2.424852	1.613409
O	0.435461	-0.135389	1.380834
H	1.038886	0.649457	1.053313
H	-0.571618	0.148023	1.256328
H	0.718992	1.360589	-2.404903
H	-3.499650	-2.195815	1.526738
O	-1.949881	0.485701	1.065379
H	-2.091141	0.374161	0.091966
O	1.824132	1.785519	0.579438
H	1.122534	2.436821	0.337261
H	-2.426684	-0.265033	1.487308
H	2.159636	1.468627	-0.282119
O	-0.179805	1.735802	-2.501785
H	-0.225394	2.085993	-3.397022
O	-3.003056	-1.759272	2.226549
H	-2.163011	-2.231032	2.245108
O	-0.236636	3.355089	-0.247353
H	-0.285469	2.886981	-1.104220
H	-0.960209	2.980668	0.265780
O	2.352901	0.770698	-1.959024
H	2.421766	-0.189759	-1.926418
H	3.102044	1.062092	-2.490152
O	-2.193922	0.105269	-1.590399
H	-1.484299	0.668404	-1.962345
H	-1.847157	-0.789400	-1.661868

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.386322
B1	F3	1.396533
B1	O5	1.495975
B1	F4	1.395023
O5	H6	1.042773
O5	H7	1.053581
H8	O16	0.978778
H9	O18	0.962762
O10	H11	0.989913
O10	H14	0.984361
O12	H15	0.977376
O12	H13	0.987463
O16	H17	0.962373
O18	H19	0.963627
O20	H22	0.962837
O20	H21	0.977615
O23	H25	0.963443
O23	H24	0.963475
O26	H28	0.962178
O26	H27	0.979301

Solvation input


CPCM Dielectric	-0.08803468Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31215642	Eh
Nuclear Repulsion	938.05968920	Eh
Electronic Energy	-1872.37184562	Eh
One Electron Energy	-3164.32670448	Eh
Two Electron Energy	1291.95485886	Eh
Potential Energy	-1862.84169783	Eh
Kinetic Energy	928.52954142	Eh
Virial Ratio	2.00622771

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.03182	8.12985	0.09803
y	17.01479	-16.27895	0.73584
z	-10.49839	6.05630	-4.44209
μ [Debye]			11.44747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31215642	Eh
Dispersion correction	-0.01166484	Eh
Final Single Point Energy	-934.23002581	Eh
CPCM Dielectric	-0.08803468	Eh
Nuclear Repulsion	938.0596892	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495887
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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