/7H2O/7H2O-BF3/water CONF54

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF54_orca
O	0.727400	1.863074	0.886739
H	1.646682	1.436425	1.175550
H	0.797995	2.054219	-0.122027
H	3.597131	1.381104	1.118454
O	2.715517	-1.426709	0.179444
H	1.978047	-1.809353	0.703456
O	-1.132021	0.070534	1.105797
H	0.001647	1.163779	0.988054
H	2.284717	-1.142271	-0.644554
H	-1.605256	0.265212	1.922900
O	2.903497	0.840462	1.513911
H	2.907842	-0.018637	1.003540
O	0.515678	-2.281376	1.594596
H	0.120883	-2.946419	1.021563
H	-0.046541	-1.498374	1.470087
O	0.913642	2.189162	-1.624658
H	0.991255	1.243175	-1.883298
H	0.046030	2.460553	-1.940464
O	1.089501	-0.501020	-2.009243
H	0.236839	-0.821343	-1.683504
H	1.159171	-0.838524	-2.908675
B	-2.049085	-0.143099	-0.021470
F	-2.097469	0.981458	-0.856038
F	-1.566556	-1.228341	-0.786291
F	-3.334333	-0.431294	0.439888

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	1.029140
O1	H2	1.053812
O1	H8	1.012914
H4	O11	0.964266
O5	H6	0.982276
O5	H9	0.972351
O7	B22	1.468801
O7	H10	0.964110
O11	H12	0.999274
O13	H14	0.962555
O13	H15	0.971949
O16	H17	0.983773
O16	H18	0.962360
O19	H21	0.963193
O19	H20	0.967339
B22	F23	1.401240
B22	F24	1.412634
B22	F25	1.395625

Solvation input


CPCM Dielectric	-0.07532991Eh
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	-858.02616869	Eh
Nuclear Repulsion	808.05299714	Eh
Electronic Energy	-1666.07916583	Eh
One Electron Energy	-2798.90178445	Eh
Two Electron Energy	1132.82261863	Eh
Potential Energy	-1710.71726891	Eh
Kinetic Energy	852.69110022	Eh
Virial Ratio	2.00625674

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.24960	-20.16351	2.08609
y	1.69125	-1.00268	0.68857
z	1.18745	-2.53800	-1.35055
μ [Debye]			6.55464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02616869	Eh
Dispersion correction	-0.01030384	Eh
Final Single Point Energy	-857.94944523	Eh
CPCM Dielectric	-0.07532991	Eh
Nuclear Repulsion	808.05299714	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF54_orca
O	0.725865	1.863237	0.885780
H	1.646274	1.439485	1.174371
H	0.794475	2.054446	-0.123037
H	3.597828	1.379474	1.118403
O	2.713824	-1.425622	0.181195
H	1.974310	-1.808481	0.701614
O	-1.129972	0.066422	1.106344
H	0.002658	1.160650	0.988101
H	2.286240	-1.143155	-0.645162
H	-1.601051	0.261372	1.924047
O	2.902745	0.840832	1.513950
H	2.907240	-0.019296	1.005191
O	0.515827	-2.280939	1.594677
H	0.119854	-2.946552	1.023342
H	-0.048037	-1.498650	1.471761
O	0.910818	2.189245	-1.626546
H	0.992496	1.243175	-1.884879
H	0.039949	2.455984	-1.941761
O	1.093934	-0.500814	-2.010279
H	0.242884	-0.824783	-1.685145
H	1.165412	-0.838627	-2.909527
B	-2.049428	-0.140657	-0.019944
F	-2.096573	0.988031	-0.848364
F	-1.569760	-1.223073	-0.790157
F	-3.335592	-0.429315	0.439774

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	1.029068
O1	H2	1.053567
O1	H8	1.013472
H4	O11	0.964227
O5	H6	0.981987
O5	H9	0.972359
O7	B22	1.468607
O7	H10	0.963618
O11	H12	0.999338
O13	H14	0.962423
O13	H15	0.972125
O16	H17	0.984101
O16	H18	0.963807
O19	H21	0.963262
O19	H20	0.966930
B22	F23	1.400871
B22	F24	1.412421
B22	F25	1.396024

Solvation input


CPCM Dielectric	-0.07538515Eh
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	-858.02615274	Eh
Nuclear Repulsion	808.06429255	Eh
Electronic Energy	-1666.09044529	Eh
One Electron Energy	-2798.92991403	Eh
Two Electron Energy	1132.83946875	Eh
Potential Energy	-1710.71615082	Eh
Kinetic Energy	852.68999809	Eh
Virial Ratio	2.00625802

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.26052	-20.16905	2.09147
y	1.65065	-0.98005	0.67060
z	1.17635	-2.52939	-1.35305
μ [Debye]			6.55699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02615274	Eh
Dispersion correction	-0.01030354	Eh
Final Single Point Energy	-857.94942167	Eh
CPCM Dielectric	-0.07538515	Eh
Nuclear Repulsion	808.06429255	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF54_orca
O	0.725611	1.863451	0.884837
H	1.641524	1.432523	1.174939
H	0.794961	2.053393	-0.124080
H	3.595488	1.379545	1.118909
O	2.712369	-1.426834	0.182876
H	1.972655	-1.805638	0.706053
O	-1.126689	0.064095	1.108368
H	-0.002313	1.165022	0.988088
H	2.283075	-1.143588	-0.642283
H	-1.595953	0.259586	1.926481
O	2.902123	0.838595	1.514235
H	2.907555	-0.019585	1.001908
O	0.514133	-2.281012	1.594582
H	0.120010	-2.946612	1.022120
H	-0.049419	-1.498405	1.469324
O	0.905695	2.187055	-1.629268
H	0.985386	1.240752	-1.887949
H	0.032341	2.453483	-1.941679
O	1.103538	-0.502745	-2.012979
H	0.251169	-0.825220	-1.691115
H	1.176586	-0.839727	-2.912467
B	-2.047937	-0.136953	-0.017383
F	-2.095585	0.995302	-0.840336
F	-1.569653	-1.216795	-0.791222
F	-3.334445	-0.427318	0.441783

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	1.028981
O1	H2	1.052974
O1	H8	1.014070
H4	O11	0.964191
O5	H6	0.982030
O5	H9	0.972321
O7	B22	1.468480
O7	H10	0.963190
O11	H12	0.999491
O13	H14	0.962325
O13	H15	0.972499
O16	H17	0.984254
O16	H18	0.965055
O19	H21	0.963313
O19	H20	0.966499
B22	F23	1.400544
B22	F24	1.411964
B22	F25	1.396513

Solvation input


CPCM Dielectric	-0.07560304Eh
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	-858.02620732	Eh
Nuclear Repulsion	808.14373445	Eh
Electronic Energy	-1666.16994177	Eh
One Electron Energy	-2799.07299555	Eh
Two Electron Energy	1132.90305378	Eh
Potential Energy	-1710.71519525	Eh
Kinetic Energy	852.68898793	Eh
Virial Ratio	2.00625928

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.24481	-20.16838	2.07643
y	1.61588	-0.94320	0.67269
z	1.15007	-2.51403	-1.36396
μ [Debye]			6.54208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02620732	Eh
Dispersion correction	-0.01030625	Eh
Final Single Point Energy	-857.94942777	Eh
CPCM Dielectric	-0.07560304	Eh
Nuclear Repulsion	808.14373445	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF54_orca
O	0.725611	1.863451	0.884837
H	1.641524	1.432523	1.174939
H	0.794961	2.053393	-0.124080
H	3.595488	1.379545	1.118909
O	2.712369	-1.426834	0.182876
H	1.972655	-1.805638	0.706053
O	-1.126689	0.064095	1.108368
H	-0.002313	1.165022	0.988088
H	2.283075	-1.143588	-0.642283
H	-1.595953	0.259586	1.926481
O	2.902123	0.838595	1.514235
H	2.907555	-0.019585	1.001908
O	0.514133	-2.281012	1.594582
H	0.120010	-2.946612	1.022120
H	-0.049419	-1.498405	1.469324
O	0.905695	2.187055	-1.629268
H	0.985386	1.240752	-1.887949
H	0.032341	2.453483	-1.941679
O	1.103538	-0.502745	-2.012979
H	0.251169	-0.825220	-1.691115
H	1.176586	-0.839727	-2.912467
B	-2.047937	-0.136953	-0.017383
F	-2.095585	0.995302	-0.840336
F	-1.569653	-1.216795	-0.791222
F	-3.334445	-0.427318	0.441783

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	1.028981
O1	H2	1.052974
O1	H8	1.014070
H4	O11	0.964191
O5	H6	0.982030
O5	H9	0.972321
O7	B22	1.468480
O7	H10	0.963190
O11	H12	0.999491
O13	H14	0.962325
O13	H15	0.972499
O16	H17	0.984254
O16	H18	0.965055
O19	H21	0.963313
O19	H20	0.966499
B22	F23	1.400544
B22	F24	1.411964
B22	F25	1.396513

Solvation input


CPCM Dielectric	-0.07559460Eh
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	-858.02631253	Eh
Nuclear Repulsion	808.14373445	Eh
Electronic Energy	-1666.17004698	Eh
One Electron Energy	-2799.07421803	Eh
Two Electron Energy	1132.90417105	Eh
Potential Energy	-1710.71714493	Eh
Kinetic Energy	852.69083241	Eh
Virial Ratio	2.00625723

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.24481	-20.16860	2.07621
y	1.61588	-0.94313	0.67276
z	1.15007	-2.51412	-1.36405
μ [Debye]			6.54181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02631253	Eh
Dispersion correction	-0.01030625	Eh
Final Single Point Energy	-857.94953298	Eh
CPCM Dielectric	-0.0755946	Eh
Nuclear Repulsion	808.14373445	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF54_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496447
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 )
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