/7H2O/7H2O-BF3/water CONF33

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF33_orca
O	0.540225	1.892691	0.220658
H	0.222223	1.983593	1.171695
H	1.538533	1.376368	0.205783
H	-1.334141	2.018244	2.531031
O	2.882067	0.313051	-2.492514
H	3.676391	-0.213480	-2.629773
O	-1.156391	0.206023	-0.856348
H	-0.118861	1.283655	-0.230077
H	2.157689	-0.342291	-2.454617
H	-1.645263	0.614717	-1.579767
O	-0.378964	2.070409	2.654796
H	-0.151493	1.232205	3.074305
O	1.879985	-1.758025	0.645079
H	1.519058	-1.830731	-0.260915
H	1.097087	-1.631493	1.191799
O	2.674005	0.760526	0.140080
H	2.466485	-0.166837	0.430352
H	2.856590	0.667854	-0.833253
O	0.814988	-1.449390	-1.903823
H	0.066692	-0.890635	-1.610754
H	0.429804	-2.136419	-2.456327
B	-2.037453	-0.446322	0.121593
F	-2.977156	0.456472	0.640390
F	-2.715703	-1.523892	-0.457887
F	-1.222829	-0.913983	1.161242

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.124024
O1	H2	1.006906
O1	H8	1.004232
H3	O16	1.293397
H4	O11	0.964574
O5	H9	0.977565
O5	H6	0.962822
O7	H10	0.964034
O7	B22	1.469079
O11	H12	0.964529
O13	H14	0.977947
O13	H15	0.963246
O16	H17	0.993642
O16	H18	0.994637
O19	H21	0.962100
O19	H20	0.978797
B22	F25	1.401139
B22	F23	1.402579
B22	F24	1.398920

Solvation input


CPCM Dielectric	-0.07583510Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02369493	Eh
Nuclear Repulsion	800.72551434	Eh
Electronic Energy	-1658.74920926	Eh
One Electron Energy	-2784.39560916	Eh
Two Electron Energy	1125.64639990	Eh
Potential Energy	-1710.72481457	Eh
Kinetic Energy	852.70111965	Eh
Virial Ratio	2.00624202

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.26866	-19.62552	1.64314
y	4.44314	-4.42009	0.02305
z	-4.49227	3.39697	-1.09530
μ [Debye]			5.01974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02369493	Eh
Dispersion correction	-0.01024421	Eh
Final Single Point Energy	-857.94842499	Eh
CPCM Dielectric	-0.0758351	Eh
Nuclear Repulsion	800.72551434	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF33_orca
O	0.539274	1.896186	0.220296
H	0.221696	1.986133	1.171657
H	1.537301	1.380972	0.205206
H	-1.331475	2.021339	2.537973
O	2.881603	0.309830	-2.492878
H	3.675834	-0.216261	-2.630781
O	-1.155067	0.206353	-0.855110
H	-0.119240	1.285275	-0.228737
H	2.157190	-0.345504	-2.453837
H	-1.642252	0.617229	-1.578592
O	-0.375483	2.068820	2.656447
H	-0.149169	1.228940	3.072480
O	1.882853	-1.756546	0.646984
H	1.521973	-1.830683	-0.258732
H	1.100210	-1.627500	1.193418
O	2.674044	0.763158	0.139358
H	2.467650	-0.163834	0.430994
H	2.855552	0.667821	-0.833908
O	0.813277	-1.451086	-1.903038
H	0.066836	-0.889398	-1.610384
H	0.426293	-2.138294	-2.454954
B	-2.039185	-0.448735	0.118861
F	-2.978879	0.454348	0.638693
F	-2.718288	-1.523513	-0.467913
F	-1.228949	-0.922739	1.159309

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.123268
O1	H2	1.006993
O1	H8	1.004233
H3	O16	1.295459
H4	O11	0.964475
O5	H9	0.977630
O5	H6	0.962596
O7	H10	0.964155
O7	B22	1.469498
O11	H12	0.964209
O13	H14	0.977779
O13	H15	0.963210
O16	H17	0.993461
O16	H18	0.994626
O19	H21	0.962612
O19	H20	0.978935
B22	F25	1.401319
B22	F23	1.403143
B22	F24	1.400226

Solvation input


CPCM Dielectric	-0.07603091Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02358440	Eh
Nuclear Repulsion	800.35035253	Eh
Electronic Energy	-1658.37393693	Eh
One Electron Energy	-2783.64287183	Eh
Two Electron Energy	1125.26893490	Eh
Potential Energy	-1710.71737041	Eh
Kinetic Energy	852.69378602	Eh
Virial Ratio	2.00625054

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.29363	-19.64703	1.64660
y	4.47505	-4.43536	0.03969
z	-4.45541	3.37459	-1.08082
μ [Debye]			5.00743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0235844	Eh
Dispersion correction	-0.01023608	Eh
Final Single Point Energy	-857.94842518	Eh
CPCM Dielectric	-0.07603091	Eh
Nuclear Repulsion	800.35035253	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF33_orca
O	0.539274	1.896186	0.220296
H	0.221696	1.986133	1.171657
H	1.537301	1.380972	0.205206
H	-1.331475	2.021339	2.537973
O	2.881603	0.309830	-2.492878
H	3.675834	-0.216261	-2.630781
O	-1.155067	0.206353	-0.855110
H	-0.119240	1.285275	-0.228737
H	2.157190	-0.345504	-2.453837
H	-1.642252	0.617229	-1.578592
O	-0.375483	2.068820	2.656447
H	-0.149169	1.228940	3.072480
O	1.882853	-1.756546	0.646984
H	1.521973	-1.830683	-0.258732
H	1.100210	-1.627500	1.193418
O	2.674044	0.763158	0.139358
H	2.467650	-0.163834	0.430994
H	2.855552	0.667821	-0.833908
O	0.813277	-1.451086	-1.903038
H	0.066836	-0.889398	-1.610384
H	0.426293	-2.138294	-2.454954
B	-2.039185	-0.448735	0.118861
F	-2.978879	0.454348	0.638693
F	-2.718288	-1.523513	-0.467913
F	-1.228949	-0.922739	1.159309

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.123268
O1	H2	1.006993
O1	H8	1.004233
H3	O16	1.295459
H4	O11	0.964475
O5	H9	0.977630
O5	H6	0.962596
O7	H10	0.964155
O7	B22	1.469498
O11	H12	0.964209
O13	H14	0.977779
O13	H15	0.963210
O16	H17	0.993461
O16	H18	0.994626
O19	H21	0.962612
O19	H20	0.978935
B22	F25	1.401319
B22	F23	1.403143
B22	F24	1.400226

Solvation input


CPCM Dielectric	-0.07603079Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02359652	Eh
Nuclear Repulsion	800.35035253	Eh
Electronic Energy	-1658.37394906	Eh
One Electron Energy	-2783.64377685	Eh
Two Electron Energy	1125.26982780	Eh
Potential Energy	-1710.71823741	Eh
Kinetic Energy	852.69464089	Eh
Virial Ratio	2.00624955

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.29363	-19.64711	1.64653
y	4.47505	-4.43520	0.03985
z	-4.45541	3.37475	-1.08066
μ [Debye]			5.00706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02359652	Eh
Dispersion correction	-0.01023608	Eh
Final Single Point Energy	-857.9484373	Eh
CPCM Dielectric	-0.07603079	Eh
Nuclear Repulsion	800.35035253	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF33_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496425
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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