/8H2O/8h2O-BF3/water CONF41

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF41_orca
B	0.509520	-1.777987	0.277879
F	0.569212	-2.907492	-0.522308
F	-0.746291	-1.171066	0.133799
F	0.718665	-2.089926	1.612921
O	1.604154	-0.846036	-0.144868
H	1.683562	0.002397	0.457643
H	1.538004	-0.467140	-1.121993
H	0.623227	-0.187462	-2.804812
H	-0.505122	-0.036057	2.929605
O	-2.445477	2.335239	1.934889
H	-3.258867	1.889152	2.193852
O	1.707106	1.292782	1.160925
H	1.013529	1.214116	1.848640
H	-1.733780	1.837638	2.384798
H	1.321576	1.869581	0.466985
O	1.414933	0.227075	-2.390895
H	1.120227	1.109863	-2.078971
O	-0.324444	0.906968	2.992509
H	-0.070542	1.052408	3.910772
O	-1.927354	1.548833	-0.611845
H	-2.152296	1.853615	0.298465
H	-1.685973	0.620781	-0.500103
O	0.535413	2.457276	-1.047272
H	0.525677	3.377315	-1.328442
H	-0.411172	2.196000	-0.905590
O	-0.784008	-1.060623	-3.338974
H	-0.576548	-1.959881	-3.063169
H	-1.456710	-0.775640	-2.710714

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	O5	1.498490
B1	F4	1.386861
B1	F2	1.385512
B1	F3	1.402203
O5	H6	1.043630
O5	H7	1.050101
H8	O16	0.984869
H9	O18	0.962236
O10	H14	0.978027
O10	H11	0.963150
O12	H15	0.981266
O12	H13	0.979893
O16	H17	0.981561
O18	H19	0.963756
O20	H21	0.985979
O20	H22	0.965418
O23	H24	0.962093
O23	H25	0.992150
O26	H27	0.963210
O26	H28	0.963563

Solvation input


CPCM Dielectric	-0.08349705Eh
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	-934.31320655	Eh
Nuclear Repulsion	942.50390555	Eh
Electronic Energy	-1876.81711211	Eh
One Electron Energy	-3172.71381708	Eh
Two Electron Energy	1295.89670497	Eh
Potential Energy	-1862.83857714	Eh
Kinetic Energy	928.52537059	Eh
Virial Ratio	2.00623336

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.11655	3.01213	-2.10441
y	20.62415	-18.47937	2.14477
z	-1.55793	3.53299	1.97506
μ [Debye]			9.13969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31320655	Eh
Dispersion correction	-0.01176718	Eh
Final Single Point Energy	-934.22944956	Eh
CPCM Dielectric	-0.08349705	Eh
Nuclear Repulsion	942.50390555	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF41_orca
B	0.509906	-1.779312	0.277066
F	0.571592	-2.908147	-0.524978
F	-0.746459	-1.173326	0.131959
F	0.718006	-2.093505	1.612877
O	1.604344	-0.844705	-0.142137
H	1.684413	0.003615	0.460184
H	1.538406	-0.466552	-1.119708
H	0.624135	-0.189823	-2.804539
H	-0.501722	-0.036484	2.931466
O	-2.447677	2.333059	1.932257
H	-3.255234	1.879476	2.193165
O	1.709959	1.295494	1.162336
H	1.017727	1.216197	1.851729
H	-1.731843	1.843093	2.381910
H	1.321507	1.870682	0.468630
O	1.415259	0.226060	-2.390433
H	1.117679	1.108301	-2.079821
O	-0.322469	0.908275	2.995170
H	-0.071582	1.053557	3.914211
O	-1.929277	1.551198	-0.615829
H	-2.157405	1.851251	0.294653
H	-1.690974	0.623577	-0.506364
O	0.536714	2.456019	-1.046366
H	0.528219	3.376094	-1.327958
H	-0.410360	2.196440	-0.906475
O	-0.786573	-1.059975	-3.338551
H	-0.582637	-1.959218	-3.059468
H	-1.457445	-0.769597	-2.711244

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	O5	1.499005
B1	F4	1.387953
B1	F2	1.386127
B1	F3	1.402401
O5	H6	1.043479
O5	H7	1.050235
H8	O16	0.985048
H9	O18	0.963722
O10	H14	0.977074
O10	H11	0.962268
O12	H15	0.981307
O12	H13	0.980171
O16	H17	0.981521
O18	H19	0.963684
O20	H21	0.985420
O20	H22	0.963977
O23	H24	0.962239
O23	H25	0.991917
O26	H27	0.963387
O26	H28	0.963277

Solvation input


CPCM Dielectric	-0.08357484Eh
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	-934.31308689	Eh
Nuclear Repulsion	942.13193266	Eh
Electronic Energy	-1876.44501955	Eh
One Electron Energy	-3171.96276647	Eh
Two Electron Energy	1295.51774692	Eh
Potential Energy	-1862.83415820	Eh
Kinetic Energy	928.52107131	Eh
Virial Ratio	2.00623789

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.12177	3.01473	-2.10704
y	20.63879	-18.49054	2.14826
z	-1.54658	3.52231	1.97574
μ [Debye]			9.14983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31308689	Eh
Dispersion correction	-0.01175777	Eh
Final Single Point Energy	-934.22946549	Eh
CPCM Dielectric	-0.08357484	Eh
Nuclear Repulsion	942.13193266	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF41_orca
B	0.509906	-1.779312	0.277066
F	0.571592	-2.908147	-0.524978
F	-0.746459	-1.173326	0.131959
F	0.718006	-2.093505	1.612877
O	1.604344	-0.844705	-0.142137
H	1.684413	0.003615	0.460184
H	1.538406	-0.466552	-1.119708
H	0.624135	-0.189823	-2.804539
H	-0.501722	-0.036484	2.931466
O	-2.447677	2.333059	1.932257
H	-3.255234	1.879476	2.193165
O	1.709959	1.295494	1.162336
H	1.017727	1.216197	1.851729
H	-1.731843	1.843093	2.381910
H	1.321507	1.870682	0.468630
O	1.415259	0.226060	-2.390433
H	1.117679	1.108301	-2.079821
O	-0.322469	0.908275	2.995170
H	-0.071582	1.053557	3.914211
O	-1.929277	1.551198	-0.615829
H	-2.157405	1.851251	0.294653
H	-1.690974	0.623577	-0.506364
O	0.536714	2.456019	-1.046366
H	0.528219	3.376094	-1.327958
H	-0.410360	2.196440	-0.906475
O	-0.786573	-1.059975	-3.338551
H	-0.582637	-1.959218	-3.059468
H	-1.457445	-0.769597	-2.711244

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	O5	1.499005
B1	F4	1.387953
B1	F2	1.386127
B1	F3	1.402401
O5	H6	1.043479
O5	H7	1.050235
H8	O16	0.985048
H9	O18	0.963722
O10	H14	0.977074
O10	H11	0.962268
O12	H15	0.981307
O12	H13	0.980171
O16	H17	0.981521
O18	H19	0.963684
O20	H21	0.985420
O20	H22	0.963977
O23	H24	0.962239
O23	H25	0.991917
O26	H27	0.963387
O26	H28	0.963277

Solvation input


CPCM Dielectric	-0.08357437Eh
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	-934.31309528	Eh
Nuclear Repulsion	942.13193266	Eh
Electronic Energy	-1876.44502794	Eh
One Electron Energy	-3171.96342204	Eh
Two Electron Energy	1295.51839410	Eh
Potential Energy	-1862.83477429	Eh
Kinetic Energy	928.52167901	Eh
Virial Ratio	2.00623724

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.12177	3.01473	-2.10704
y	20.63879	-18.49037	2.14842
z	-1.54658	3.52223	1.97566
μ [Debye]			9.14997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31309528	Eh
Dispersion correction	-0.01175777	Eh
Final Single Point Energy	-934.22947388	Eh
CPCM Dielectric	-0.08357437	Eh
Nuclear Repulsion	942.13193266	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF41_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495919
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 )

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