/7H2O/7H2O-BF3/water CONF80

Title:	/7H2O/7H2O-BF3/water CONF80_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496493
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF80_orca
O	0.445395	1.882997	1.120267
H	1.341174	1.361364	1.190964
H	0.485710	2.516960	0.300120
H	2.742699	0.239045	0.393862
O	0.886158	-3.584397	0.670803
H	0.108029	-3.190954	0.255830
O	-1.211659	-0.006570	0.706733
H	-0.266909	1.174327	0.947572
H	0.533737	-4.284352	1.229340
H	-2.114987	0.168854	0.988415
O	2.535439	0.499074	1.301483
H	2.163941	-0.323273	1.726426
O	1.372634	-1.588956	2.479259
H	0.481784	-1.228006	2.569080
H	1.265035	-2.315098	1.822853
O	0.557026	3.394315	-0.883037
H	0.126517	2.901134	-1.626459
H	-0.000785	4.165831	-0.727301
O	-0.574363	1.994876	-2.883886
H	-1.168774	1.362243	-2.455225
H	0.149939	1.443419	-3.206136
B	-1.132762	-0.734143	-0.545521
F	0.171444	-0.658261	-1.023304
F	-1.474259	-2.097906	-0.374554
F	-2.019862	-0.190316	-1.514977

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	H2	1.038999
O1	H3	1.037389
O1	H8	1.019516
H4	O11	0.966617
O5	H9	0.962341
O5	H6	0.965652
O7	H10	0.962351
O7	B22	1.450423
O11	H12	0.997418
O13	H15	0.984748
O13	H14	0.965384
O16	H17	0.990576
O16	H18	0.964699
O19	H20	0.968142
O19	H21	0.965693
B22	F23	1.391038
B22	F24	1.416227
B22	F25	1.422160

Solvation input


CPCM Dielectric	-0.07032903Eh
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	-858.02008553	Eh
Nuclear Repulsion	793.35449725	Eh
Electronic Energy	-1651.37458279	Eh
One Electron Energy	-2770.26217648	Eh
Two Electron Energy	1118.88759369	Eh
Potential Energy	-1710.70017111	Eh
Kinetic Energy	852.68008557	Eh
Virial Ratio	2.00626261

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.74552	-10.32711	-0.58159
y	7.99029	-6.74555	1.24474
z	7.22834	-6.62740	0.60094
μ [Debye]			3.81163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02008553	Eh
Dispersion correction	-0.00953866	Eh
Final Single Point Energy	-857.94707691	Eh
CPCM Dielectric	-0.07032903	Eh
Nuclear Repulsion	793.35449725	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF80_orca
O	0.446820	1.883131	1.119366
H	1.342402	1.360768	1.186883
H	0.485413	2.514701	0.297603
H	2.745222	0.225305	0.398622
O	0.884241	-3.584413	0.673920
H	0.105997	-3.198333	0.252319
O	-1.212254	-0.005742	0.705380
H	-0.267426	1.175650	0.949362
H	0.530480	-4.284988	1.231233
H	-2.115867	0.164161	0.991863
O	2.536166	0.496016	1.300470
H	2.168102	-0.320377	1.735022
O	1.377408	-1.587987	2.476949
H	0.490446	-1.227862	2.586242
H	1.256526	-2.313305	1.824243
O	0.554223	3.394345	-0.882909
H	0.128358	2.904674	-1.630283
H	-0.007166	4.161648	-0.725791
O	-0.576138	1.998495	-2.884239
H	-1.167996	1.361153	-2.462131
H	0.148021	1.453847	-3.212470
B	-1.132930	-0.731194	-0.548663
F	0.170803	-0.646004	-1.029042
F	-1.465400	-2.096191	-0.375884
F	-2.023034	-0.195333	-1.515500

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	H2	1.038984
O1	H3	1.037142
O1	H8	1.019597
H4	O11	0.964530
O5	H9	0.962575
O5	H6	0.965644
O7	H10	0.963045
O7	B22	1.450930
O11	H12	0.995391
O13	H15	0.983221
O13	H14	0.963502
O16	H17	0.989801
O16	H18	0.963638
O19	H20	0.966786
O19	H21	0.963734
B22	F23	1.392028
B22	F24	1.415488
B22	F25	1.419227

Solvation input


CPCM Dielectric	-0.07005594Eh
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	-858.02009170	Eh
Nuclear Repulsion	793.42580513	Eh
Electronic Energy	-1651.44589684	Eh
One Electron Energy	-2770.44091862	Eh
Two Electron Energy	1118.99502178	Eh
Potential Energy	-1710.72141451	Eh
Kinetic Energy	852.70132281	Eh
Virial Ratio	2.00623755

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.73231	-10.32613	-0.59382
y	7.95485	-6.72664	1.22822
z	7.26065	-6.64754	0.61311
μ [Debye]			3.80170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0200917	Eh
Dispersion correction	-0.00952873	Eh
Final Single Point Energy	-857.94715987	Eh
CPCM Dielectric	-0.07005594	Eh
Nuclear Repulsion	793.42580513	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF80_orca
O	0.449848	1.882214	1.117756
H	1.344503	1.358747	1.185298
H	0.490120	2.512988	0.295304
H	2.752472	0.215858	0.404586
O	0.880596	-3.585742	0.680063
H	0.104248	-3.204082	0.250517
O	-1.211103	-0.005717	0.703954
H	-0.265799	1.176504	0.946556
H	0.522160	-4.286027	1.235091
H	-2.114359	0.156995	0.997009
O	2.537688	0.490735	1.302606
H	2.166744	-0.322940	1.736611
O	1.383742	-1.589950	2.481601
H	0.500996	-1.228247	2.611340
H	1.249769	-2.311740	1.828550
O	0.548571	3.393114	-0.884783
H	0.119271	2.904503	-1.630120
H	-0.015769	4.156612	-0.722408
O	-0.579082	2.005313	-2.891561
H	-1.167842	1.363508	-2.473873
H	0.146514	1.467660	-3.225148
B	-1.132136	-0.726879	-0.553554
F	0.171490	-0.629516	-1.036922
F	-1.453320	-2.094087	-0.381189
F	-2.026702	-0.197723	-1.514769

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	H2	1.038743
O1	H3	1.037268
O1	H8	1.019552
H4	O11	0.963395
O5	H9	0.962773
O5	H6	0.965862
O7	H10	0.963446
O7	B22	1.451770
O11	H12	0.993995
O13	H15	0.982550
O13	H14	0.962757
O16	H17	0.989225
O16	H18	0.963211
O19	H20	0.965927
O19	H21	0.962726
B22	F23	1.393759
B22	F24	1.414965
B22	F25	1.415694

Solvation input


CPCM Dielectric	-0.07005626Eh
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	-858.02002832	Eh
Nuclear Repulsion	793.20895703	Eh
Electronic Energy	-1651.22898535	Eh
One Electron Energy	-2770.04118618	Eh
Two Electron Energy	1118.81220083	Eh
Potential Energy	-1710.73674972	Eh
Kinetic Energy	852.71672140	Eh
Virial Ratio	2.00621931

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.70595	-10.31940	-0.61346
y	7.90706	-6.68944	1.21762
z	7.30455	-6.68284	0.62171
μ [Debye]			3.80884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02002832	Eh
Dispersion correction	-0.0095136	Eh
Final Single Point Energy	-857.94720002	Eh
CPCM Dielectric	-0.07005626	Eh
Nuclear Repulsion	793.20895703	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF80_orca
O	0.452831	1.879927	1.116007
H	1.347034	1.356281	1.179926
H	0.487348	2.508368	0.291172
H	2.758048	0.204343	0.408652
O	0.875730	-3.586676	0.686317
H	0.102487	-3.204483	0.251424
O	-1.208155	-0.007497	0.703097
H	-0.264359	1.174547	0.950401
H	0.511689	-4.285335	1.239951
H	-2.110775	0.148730	1.001463
O	2.540067	0.486362	1.303795
H	2.169786	-0.324905	1.743418
O	1.389603	-1.593105	2.488517
H	0.509779	-1.230642	2.635985
H	1.245617	-2.312340	1.834796
O	0.542587	3.392703	-0.885308
H	0.117944	2.907231	-1.635610
H	-0.027324	4.151419	-0.718874
O	-0.584400	2.014216	-2.900219
H	-1.169706	1.367871	-2.485280
H	0.142473	1.482461	-3.240836
B	-1.129591	-0.722818	-0.558652
F	0.174325	-0.615925	-1.043666
F	-1.441989	-2.092392	-0.389948
F	-2.028162	-0.196318	-1.514061

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	H2	1.038215
O1	H3	1.037537
O1	H8	1.019484
H4	O11	0.963500
O5	H9	0.962892
O5	H6	0.965975
O7	H10	0.963406
O7	B22	1.452538
O11	H12	0.994249
O13	H15	0.982539
O13	H14	0.962921
O16	H17	0.989423
O16	H18	0.963405
O19	H20	0.965670
O19	H21	0.962875
B22	F23	1.395300
B22	F24	1.414845
B22	F25	1.413308

Solvation input


CPCM Dielectric	-0.07003018Eh
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	-858.01995294	Eh
Nuclear Repulsion	792.87308945	Eh
Electronic Energy	-1650.89304240	Eh
One Electron Energy	-2769.40935107	Eh
Two Electron Energy	1118.51630868	Eh
Potential Energy	-1710.73707858	Eh
Kinetic Energy	852.71712564	Eh
Virial Ratio	2.00621874

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.66884	-10.30227	-0.63343
y	7.85873	-6.65305	1.20567
z	7.35225	-6.72183	0.63042
μ [Debye]			3.81465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01995294	Eh
Dispersion correction	-0.00949729	Eh
Final Single Point Energy	-857.94721556	Eh
CPCM Dielectric	-0.07003018	Eh
Nuclear Repulsion	792.87308945	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF80_orca
O	0.452831	1.879927	1.116007
H	1.347034	1.356281	1.179926
H	0.487348	2.508368	0.291172
H	2.758048	0.204343	0.408652
O	0.875730	-3.586676	0.686317
H	0.102487	-3.204483	0.251424
O	-1.208155	-0.007497	0.703097
H	-0.264359	1.174547	0.950401
H	0.511689	-4.285335	1.239951
H	-2.110775	0.148730	1.001463
O	2.540067	0.486362	1.303795
H	2.169786	-0.324905	1.743418
O	1.389603	-1.593105	2.488517
H	0.509779	-1.230642	2.635985
H	1.245617	-2.312340	1.834796
O	0.542587	3.392703	-0.885308
H	0.117944	2.907231	-1.635610
H	-0.027324	4.151419	-0.718874
O	-0.584400	2.014216	-2.900219
H	-1.169706	1.367871	-2.485280
H	0.142473	1.482461	-3.240836
B	-1.129591	-0.722818	-0.558652
F	0.174325	-0.615925	-1.043666
F	-1.441989	-2.092392	-0.389948
F	-2.028162	-0.196318	-1.514061

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	H2	1.038215
O1	H3	1.037537
O1	H8	1.019484
H4	O11	0.963500
O5	H9	0.962892
O5	H6	0.965975
O7	H10	0.963406
O7	B22	1.452538
O11	H12	0.994249
O13	H15	0.982539
O13	H14	0.962921
O16	H17	0.989423
O16	H18	0.963405
O19	H20	0.965670
O19	H21	0.962875
B22	F23	1.395300
B22	F24	1.414845
B22	F25	1.413308

Solvation input


CPCM Dielectric	-0.07003116Eh
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	-858.01995708	Eh
Nuclear Repulsion	792.87308945	Eh
Electronic Energy	-1650.89304653	Eh
One Electron Energy	-2769.40911181	Eh
Two Electron Energy	1118.51606528	Eh
Potential Energy	-1710.73736458	Eh
Kinetic Energy	852.71740750	Eh
Virial Ratio	2.00621841

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.66884	-10.30211	-0.63327
y	7.85873	-6.65294	1.20579
z	7.35225	-6.72188	0.63037
μ [Debye]			3.81466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01995708	Eh
Dispersion correction	-0.00949729	Eh
Final Single Point Energy	-857.9472197	Eh
CPCM Dielectric	-0.07003116	Eh
Nuclear Repulsion	792.87308945	Eh

Report data

This HTML file

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

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