/8H2O/8h2O-BF3/water CONF94

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF94_orca
B	1.092122	-0.546670	1.047643
F	-0.039767	-1.344898	1.158329
F	1.021797	0.518894	1.956541
F	2.233670	-1.294234	1.311013
O	1.165019	-0.014081	-0.347890
H	1.497149	0.957108	-0.448531
H	0.276462	-0.107033	-0.940514
H	-2.172451	1.554182	0.598119
H	-0.921711	1.234669	2.310980
O	-0.873075	-0.175385	-1.708875
H	-1.223566	-1.094983	-1.603301
O	1.871778	2.385499	-0.685783
H	2.122487	2.761134	0.165255
H	-1.503879	0.432514	-1.260794
H	1.020291	2.835413	-0.927157
O	-2.283155	1.711330	-0.369718
H	-3.221632	1.871948	-0.512631
O	-1.884713	1.240742	2.254175
H	-2.127035	0.313690	2.358297
O	-0.456716	3.528600	-1.338258
H	-0.522652	3.426429	-2.293824
H	-1.144067	2.928792	-0.980254
O	1.045149	-3.578528	-1.260130
H	1.317355	-3.379371	-0.357527
H	1.476471	-2.896494	-1.787191
O	-1.589057	-2.746016	-1.385436
H	-0.674673	-3.098005	-1.337040
H	-1.902942	-2.780873	-0.476203

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	F4	1.389729
B1	F2	1.389457
B1	O5	1.495486
B1	F3	1.402308
O5	H7	1.072090
O5	H6	1.031333
H8	O16	0.986742
H9	O18	0.964695
O10	H11	0.989773
O10	H14	0.983988
O12	H15	0.992831
O12	H13	0.963443
O16	H17	0.962788
O18	H19	0.963840
O20	H22	0.979994
O20	H21	0.963272
O23	H24	0.963562
O23	H25	0.963848
O26	H27	0.980988
O26	H28	0.962519

Solvation input


CPCM Dielectric	-0.07594859Eh
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	-934.30797460	Eh
Nuclear Repulsion	932.30179797	Eh
Electronic Energy	-1866.60977257	Eh
One Electron Energy	-3152.40963482	Eh
Two Electron Energy	1285.79986225	Eh
Potential Energy	-1862.83790117	Eh
Kinetic Energy	928.52992657	Eh
Virial Ratio	2.00622279

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.01080	9.81262	-2.19817
y	7.25975	-5.99152	1.26823
z	-12.56185	12.11389	-0.44796
μ [Debye]			6.55026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3079746	Eh
Dispersion correction	-0.01129548	Eh
Final Single Point Energy	-934.22799971	Eh
CPCM Dielectric	-0.07594859	Eh
Nuclear Repulsion	932.30179797	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF94_orca
B	1.090312	-0.546647	1.046584
F	-0.041822	-1.344632	1.156334
F	1.017620	0.518647	1.955699
F	2.232267	-1.293837	1.311510
O	1.165489	-0.014907	-0.349422
H	1.498124	0.956148	-0.451477
H	0.275585	-0.107355	-0.940223
H	-2.173519	1.551521	0.598805
H	-0.915406	1.220545	2.303061
O	-0.871464	-0.176808	-1.711065
H	-1.222311	-1.096446	-1.603986
O	1.871618	2.385338	-0.687480
H	2.123906	2.760347	0.163524
H	-1.501924	0.431235	-1.262436
H	1.019809	2.836279	-0.926174
O	-2.281386	1.708611	-0.369601
H	-3.219500	1.868792	-0.514002
O	-1.879118	1.245803	2.255428
H	-2.137432	0.324073	2.365055
O	-0.457277	3.529505	-1.335150
H	-0.523778	3.431978	-2.290608
H	-1.144261	2.927838	-0.979852
O	1.047115	-3.575822	-1.262042
H	1.315750	-3.384063	-0.357534
H	1.476078	-2.886855	-1.780760
O	-1.588152	-2.745933	-1.384747
H	-0.673662	-3.097276	-1.335557
H	-1.903742	-2.782261	-0.476005

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	F4	1.390158
B1	F2	1.389443
B1	O5	1.495738
B1	F3	1.402364
O5	H7	1.072157
O5	H6	1.031508
H8	O16	0.986977
H9	O18	0.965219
O10	H11	0.990098
O10	H14	0.984106
O12	H15	0.992926
O12	H13	0.963581
O16	H17	0.962584
O18	H19	0.963499
O20	H22	0.979891
O20	H21	0.962722
O23	H24	0.962845
O23	H25	0.963199
O26	H27	0.980894
O26	H28	0.962668

Solvation input


CPCM Dielectric	-0.07600808Eh
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	-934.30808431	Eh
Nuclear Repulsion	932.50939124	Eh
Electronic Energy	-1866.81747554	Eh
One Electron Energy	-3152.81485619	Eh
Two Electron Energy	1285.99738065	Eh
Potential Energy	-1862.83967339	Eh
Kinetic Energy	928.53158908	Eh
Virial Ratio	2.00622111

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.00500	9.79258	-2.21242
y	7.25170	-5.99575	1.25596
z	-12.55030	12.10693	-0.44337
μ [Debye]			6.56395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30808431	Eh
Dispersion correction	-0.01130171	Eh
Final Single Point Energy	-934.22801491	Eh
CPCM Dielectric	-0.07600808	Eh
Nuclear Repulsion	932.50939124	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF94_orca
B	1.090312	-0.546647	1.046584
F	-0.041822	-1.344632	1.156334
F	1.017620	0.518647	1.955699
F	2.232267	-1.293837	1.311510
O	1.165489	-0.014907	-0.349422
H	1.498124	0.956148	-0.451477
H	0.275585	-0.107355	-0.940223
H	-2.173519	1.551521	0.598805
H	-0.915406	1.220545	2.303061
O	-0.871464	-0.176808	-1.711065
H	-1.222311	-1.096446	-1.603986
O	1.871618	2.385338	-0.687480
H	2.123906	2.760347	0.163524
H	-1.501924	0.431235	-1.262436
H	1.019809	2.836279	-0.926174
O	-2.281386	1.708611	-0.369601
H	-3.219500	1.868792	-0.514002
O	-1.879118	1.245803	2.255428
H	-2.137432	0.324073	2.365055
O	-0.457277	3.529505	-1.335150
H	-0.523778	3.431978	-2.290608
H	-1.144261	2.927838	-0.979852
O	1.047115	-3.575822	-1.262042
H	1.315750	-3.384063	-0.357534
H	1.476078	-2.886855	-1.780760
O	-1.588152	-2.745933	-1.384747
H	-0.673662	-3.097276	-1.335557
H	-1.903742	-2.782261	-0.476005

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	F4	1.390158
B1	F2	1.389443
B1	O5	1.495738
B1	F3	1.402364
O5	H7	1.072157
O5	H6	1.031508
H8	O16	0.986977
H9	O18	0.965219
O10	H11	0.990098
O10	H14	0.984106
O12	H15	0.992926
O12	H13	0.963581
O16	H17	0.962584
O18	H19	0.963499
O20	H22	0.979891
O20	H21	0.962722
O23	H24	0.962845
O23	H25	0.963199
O26	H27	0.980894
O26	H28	0.962668

Solvation input


CPCM Dielectric	-0.07600793Eh
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	-934.30808566	Eh
Nuclear Repulsion	932.50939124	Eh
Electronic Energy	-1866.81747690	Eh
One Electron Energy	-3152.81482478	Eh
Two Electron Energy	1285.99734789	Eh
Potential Energy	-1862.83973706	Eh
Kinetic Energy	928.53165140	Eh
Virial Ratio	2.00622104

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.00500	9.79270	-2.21230
y	7.25170	-5.99579	1.25591
z	-12.55030	12.10683	-0.44346
μ [Debye]			6.56367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30808566	Eh
Dispersion correction	-0.01130171	Eh
Final Single Point Energy	-934.22801627	Eh
CPCM Dielectric	-0.07600793	Eh
Nuclear Repulsion	932.50939124	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF94_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495961
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