/8H2O/8h2O-BF3/water CONF4

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF4_orca
B	1.197393	0.086942	1.343026
F	1.124304	0.645147	2.606294
F	0.887597	1.042781	0.373827
F	2.464143	-0.435386	1.100770
O	0.214774	-1.046390	1.304173
H	0.137227	-1.563281	0.407631
H	-0.766830	-0.768519	1.541235
H	0.759645	-1.141004	-3.733433
H	-2.061984	2.509960	2.866768
O	-2.162803	-0.411190	1.735670
H	-2.163791	0.569828	1.807499
O	-0.208117	-2.306347	-0.832102
H	-1.162983	-2.106526	-0.889834
H	-2.533868	-0.616333	0.849513
H	0.179897	-1.807253	-1.586920
O	0.647207	-0.736262	-2.867780
H	1.498287	-0.286019	-2.659502
O	-1.971009	2.303972	1.929580
H	-1.026449	2.400083	1.757268
O	-1.572106	0.828211	-2.312766
H	-1.242648	1.416339	-1.626276
H	-0.782960	0.319846	-2.587730
O	2.937197	0.518083	-2.175824
H	3.116496	0.157952	-1.300088
H	2.642549	1.416868	-2.001089
O	-2.763566	-1.105396	-0.834529
H	-3.612408	-1.366828	-1.203715
H	-2.423800	-0.376161	-1.404395

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	F3	1.396047
B1	F2	1.383033
B1	F4	1.391463
B1	O5	1.500497
O5	H6	1.037775
O5	H7	1.047357
H8	O16	0.962192
H9	O18	0.963861
O10	H14	0.982368
O10	H11	0.983645
O12	H15	0.984581
O12	H13	0.977257
O16	H17	0.985107
O18	H19	0.964947
O20	H22	0.978157
O20	H21	0.962136
O23	H24	0.963720
O23	H25	0.961855
O26	H28	0.985886
O26	H27	0.961862

Solvation input


CPCM Dielectric	-0.07637549Eh
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	-934.31014143	Eh
Nuclear Repulsion	936.05930970	Eh
Electronic Energy	-1870.36945113	Eh
One Electron Energy	-3160.30470054	Eh
Two Electron Energy	1289.93524941	Eh
Potential Energy	-1862.84733176	Eh
Kinetic Energy	928.53719032	Eh
Virial Ratio	2.00621725

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.55387	12.97069	-1.58318
y	-1.99287	3.05746	1.06460
z	-14.96512	12.46000	-2.50511
μ [Debye]			8.00381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31014143	Eh
Dispersion correction	-0.01144762	Eh
Final Single Point Energy	-934.22849052	Eh
CPCM Dielectric	-0.07637549	Eh
Nuclear Repulsion	936.0593097	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF4_orca
B	1.199106	0.088329	1.342857
F	1.125224	0.651760	2.606600
F	0.891582	1.043826	0.372914
F	2.466783	-0.433541	1.103579
O	0.214800	-1.044945	1.302817
H	0.137362	-1.566061	0.407912
H	-0.768119	-0.769927	1.542091
H	0.759112	-1.136515	-3.734570
H	-2.055603	2.506044	2.868037
O	-2.164626	-0.412901	1.736359
H	-2.164878	0.568959	1.804690
O	-0.208626	-2.306865	-0.835004
H	-1.163200	-2.107746	-0.893474
H	-2.536744	-0.619376	0.850915
H	0.178592	-1.805411	-1.588739
O	0.645680	-0.733117	-2.867997
H	1.498017	-0.285201	-2.657282
O	-1.973705	2.302566	1.930255
H	-1.033952	2.409620	1.747955
O	-1.573399	0.828280	-2.306808
H	-1.240219	1.414021	-1.619185
H	-0.786021	0.320307	-2.588271
O	2.938021	0.512919	-2.175483
H	3.115239	0.153669	-1.299282
H	2.650182	1.415652	-2.002540
O	-2.764169	-1.107637	-0.833716
H	-3.612488	-1.366853	-1.206290
H	-2.422516	-0.376715	-1.401118

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	F3	1.395828
B1	F2	1.385626
B1	F4	1.391620
B1	O5	1.501590
O5	H6	1.038467
O5	H7	1.048340
H8	O16	0.962572
H9	O18	0.963092
O10	H14	0.982403
O10	H11	0.984235
O12	H15	0.984637
O12	H13	0.976872
O16	H17	0.985651
O18	H19	0.963239
O20	H22	0.978377
O20	H21	0.962770
O23	H24	0.963429
O23	H25	0.963165
O26	H28	0.986366
O26	H27	0.962107

Solvation input


CPCM Dielectric	-0.07638252Eh
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	-934.31010358	Eh
Nuclear Repulsion	935.81076832	Eh
Electronic Energy	-1870.12087190	Eh
One Electron Energy	-3159.81578420	Eh
Two Electron Energy	1289.69491230	Eh
Potential Energy	-1862.83284735	Eh
Kinetic Energy	928.52274377	Eh
Virial Ratio	2.00623287

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.56590	12.99220	-1.57370
y	-2.01188	3.07974	1.06785
z	-14.97803	12.45631	-2.52172
μ [Debye]			8.02818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31010358	Eh
Dispersion correction	-0.01144504	Eh
Final Single Point Energy	-934.22854702	Eh
CPCM Dielectric	-0.07638252	Eh
Nuclear Repulsion	935.81076832	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF4_orca
B	1.201907	0.090393	1.342724
F	1.126268	0.653542	2.608964
F	0.897896	1.048148	0.374375
F	2.469170	-0.433500	1.106415
O	0.214800	-1.041230	1.298940
H	0.136656	-1.561209	0.403162
H	-0.768716	-0.767295	1.540563
H	0.757333	-1.130870	-3.735436
H	-2.054970	2.503949	2.863995
O	-2.165436	-0.415757	1.737179
H	-2.166195	0.566395	1.807183
O	-0.208208	-2.308032	-0.837051
H	-1.162742	-2.109515	-0.895184
H	-2.537608	-0.619599	0.851114
H	0.177185	-1.805977	-1.591511
O	0.644158	-0.729906	-2.867510
H	1.497080	-0.282154	-2.656417
O	-1.976545	2.301404	1.925984
H	-1.038955	2.413881	1.739922
O	-1.574643	0.827745	-2.299284
H	-1.242409	1.412795	-1.610269
H	-0.786344	0.321980	-2.582330
O	2.939662	0.506712	-2.175774
H	3.115630	0.146825	-1.299656
H	2.656552	1.411453	-2.002785
O	-2.764958	-1.110387	-0.833027
H	-3.612902	-1.368068	-1.207856
H	-2.422138	-0.378525	-1.399303

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	F3	1.395499
B1	F2	1.387884
B1	F4	1.391496
B1	O5	1.502288
O5	H6	1.038702
O5	H7	1.049155
H8	O16	0.962744
H9	O18	0.962829
O10	H14	0.982433
O10	H11	0.984644
O12	H15	0.984783
O12	H13	0.976690
O16	H17	0.986163
O18	H19	0.962468
O20	H22	0.978432
O20	H21	0.963018
O23	H24	0.963362
O23	H25	0.963656
O26	H28	0.986821
O26	H27	0.962240

Solvation input


CPCM Dielectric	-0.07656986Eh
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	-934.31005571	Eh
Nuclear Repulsion	935.65390863	Eh
Electronic Energy	-1869.96396434	Eh
One Electron Energy	-3159.49747521	Eh
Two Electron Energy	1289.53351087	Eh
Potential Energy	-1862.82496431	Eh
Kinetic Energy	928.51490860	Eh
Virial Ratio	2.00624131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.59086	13.01800	-1.57286
y	-2.02043	3.10153	1.08110
z	-14.99510	12.45923	-2.53587
μ [Debye]			8.06728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31005571	Eh
Dispersion correction	-0.01144652	Eh
Final Single Point Energy	-934.22855765	Eh
CPCM Dielectric	-0.07656986	Eh
Nuclear Repulsion	935.65390863	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF4_orca
B	1.201907	0.090393	1.342724
F	1.126268	0.653542	2.608964
F	0.897896	1.048148	0.374375
F	2.469170	-0.433500	1.106415
O	0.214800	-1.041230	1.298940
H	0.136656	-1.561209	0.403162
H	-0.768716	-0.767295	1.540563
H	0.757333	-1.130870	-3.735436
H	-2.054970	2.503949	2.863995
O	-2.165436	-0.415757	1.737179
H	-2.166195	0.566395	1.807183
O	-0.208208	-2.308032	-0.837051
H	-1.162742	-2.109515	-0.895184
H	-2.537608	-0.619599	0.851114
H	0.177185	-1.805977	-1.591511
O	0.644158	-0.729906	-2.867510
H	1.497080	-0.282154	-2.656417
O	-1.976545	2.301404	1.925984
H	-1.038955	2.413881	1.739922
O	-1.574643	0.827745	-2.299284
H	-1.242409	1.412795	-1.610269
H	-0.786344	0.321980	-2.582330
O	2.939662	0.506712	-2.175774
H	3.115630	0.146825	-1.299656
H	2.656552	1.411453	-2.002785
O	-2.764958	-1.110387	-0.833027
H	-3.612902	-1.368068	-1.207856
H	-2.422138	-0.378525	-1.399303

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	F3	1.395499
B1	F2	1.387884
B1	F4	1.391496
B1	O5	1.502288
O5	H6	1.038702
O5	H7	1.049155
H8	O16	0.962744
H9	O18	0.962829
O10	H14	0.982433
O10	H11	0.984644
O12	H15	0.984783
O12	H13	0.976690
O16	H17	0.986163
O18	H19	0.962468
O20	H22	0.978432
O20	H21	0.963018
O23	H24	0.963362
O23	H25	0.963656
O26	H28	0.986821
O26	H27	0.962240

Solvation input


CPCM Dielectric	-0.07657002Eh
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	-934.31007497	Eh
Nuclear Repulsion	935.65390863	Eh
Electronic Energy	-1869.96398360	Eh
One Electron Energy	-3159.49877952	Eh
Two Electron Energy	1289.53479592	Eh
Potential Energy	-1862.82646617	Eh
Kinetic Energy	928.51639120	Eh
Virial Ratio	2.00623972

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.59086	13.01812	-1.57273
y	-2.02043	3.10152	1.08109
z	-14.99510	12.45913	-2.53597
μ [Debye]			8.06732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31007497	Eh
Dispersion correction	-0.01144652	Eh
Final Single Point Energy	-934.22857691	Eh
CPCM Dielectric	-0.07657002	Eh
Nuclear Repulsion	935.65390863	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495911
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