/7H2O/7H2O-BF3/water CONF118

Title:	/7H2O/7H2O-BF3/water CONF118_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496327
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 CONF118_orca
O	-0.285564	2.368677	-0.660100
H	-0.363801	2.685641	0.298866
H	0.725827	2.338068	-0.896644
H	-1.391769	2.923359	2.076278
O	2.619099	-0.307057	-0.469009
H	2.104713	-0.342640	0.345629
O	-1.040495	-0.005164	-0.628346
H	-0.622698	1.375568	-0.671754
H	2.053502	-0.784000	-1.110215
H	-0.446647	-0.521744	-1.218512
O	-0.477562	3.091787	1.819114
H	0.030071	2.425591	2.296554
O	-0.019196	-3.865409	-0.974189
H	0.704503	-4.117848	-0.391372
H	-0.656441	-3.439725	-0.387588
O	2.154722	2.207947	-1.227623
H	2.645094	2.787394	-0.634015
H	2.387576	1.283411	-0.946007
O	0.743879	-1.514725	-2.066095
H	0.517287	-2.423304	-1.759494
H	0.733657	-1.539073	-3.028275
B	-1.120544	-0.575169	0.704575
F	-1.972783	0.215583	1.483412
F	-1.636530	-1.894225	0.651233
F	0.146123	-0.629238	1.336828

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	1.013017
O1	H8	1.048838
O1	H3	1.039135
H4	O11	0.964508
O5	H6	0.964103
O5	H9	0.979040
O7	H10	0.983771
O7	B22	1.451893
O11	H12	0.964084
O13	H15	0.965085
O13	H14	0.962882
O16	H18	0.994130
O16	H17	0.963636
O19	H21	0.962542
O19	H20	0.985324
B22	F23	1.399352
B22	F24	1.417390
B22	F25	1.416726

Solvation input


CPCM Dielectric	-0.07660433Eh
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	-858.02319076	Eh
Nuclear Repulsion	802.22521366	Eh
Electronic Energy	-1660.24840443	Eh
One Electron Energy	-2788.29484644	Eh
Two Electron Energy	1128.04644202	Eh
Potential Energy	-1710.71092634	Eh
Kinetic Energy	852.68773557	Eh
Virial Ratio	2.00625722

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.52636	-10.44893	2.07743
y	5.87855	-4.84882	1.02973
z	-9.47511	9.30156	-0.17356
μ [Debye]			5.90999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02319076	Eh
Dispersion correction	-0.00995613	Eh
Final Single Point Energy	-857.94804278	Eh
CPCM Dielectric	-0.07660433	Eh
Nuclear Repulsion	802.22521366	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF118_orca
O	-0.283522	2.367904	-0.662797
H	-0.362214	2.687071	0.295271
H	0.728349	2.337203	-0.898137
H	-1.394009	2.920059	2.070735
O	2.623010	-0.306553	-0.475762
H	2.112046	-0.343817	0.340907
O	-1.041191	-0.006034	-0.623184
H	-0.621273	1.374644	-0.670052
H	2.054918	-0.783068	-1.115158
H	-0.447172	-0.522151	-1.212974
O	-0.480277	3.093669	1.815970
H	0.028774	2.428485	2.294089
O	-0.017700	-3.864679	-0.975303
H	0.706853	-4.118745	-0.394184
H	-0.654419	-3.441180	-0.386084
O	2.158290	2.210520	-1.224781
H	2.646430	2.787878	-0.627239
H	2.391150	1.285365	-0.945870
O	0.743647	-1.513681	-2.068702
H	0.517182	-2.422233	-1.761943
H	0.731259	-1.537929	-3.030762
B	-1.125417	-0.576771	0.709699
F	-1.975493	0.215909	1.486765
F	-1.645588	-1.892503	0.658881
F	0.138395	-0.635657	1.343869

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	1.012894
O1	H8	1.049140
O1	H3	1.039332
H4	O11	0.964340
O5	H6	0.964065
O5	H9	0.979093
O7	H10	0.983406
O7	B22	1.452381
O11	H12	0.964469
O13	H15	0.965371
O13	H14	0.962926
O16	H18	0.993945
O16	H17	0.963680
O19	H21	0.962445
O19	H20	0.985319
B22	F23	1.398142
B22	F24	1.415737
B22	F25	1.415224

Solvation input


CPCM Dielectric	-0.07687797Eh
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	-858.02295871	Eh
Nuclear Repulsion	801.75501927	Eh
Electronic Energy	-1659.77797799	Eh
One Electron Energy	-2787.35061343	Eh
Two Electron Energy	1127.57263545	Eh
Potential Energy	-1710.71573394	Eh
Kinetic Energy	852.69277523	Eh
Virial Ratio	2.00625100

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.57858	-10.48680	2.09177
y	5.88562	-4.86403	1.02159
z	-9.52228	9.34096	-0.18133
μ [Debye]			5.93500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02295871	Eh
Dispersion correction	-0.00994208	Eh
Final Single Point Energy	-857.94801982	Eh
CPCM Dielectric	-0.07687797	Eh
Nuclear Repulsion	801.75501927	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF118_orca
O	-0.279364	2.363673	-0.668195
H	-0.363412	2.686393	0.287760
H	0.734665	2.333456	-0.896234
H	-1.397235	2.923186	2.061888
O	2.628394	-0.308452	-0.483966
H	2.114755	-0.346496	0.330821
O	-1.048306	-0.008853	-0.612492
H	-0.619127	1.370628	-0.668892
H	2.060518	-0.781149	-1.126746
H	-0.453235	-0.521623	-1.203034
O	-0.483002	3.095671	1.808393
H	0.022653	2.427953	2.287167
O	-0.015256	-3.862579	-0.977075
H	0.708956	-4.115919	-0.395168
H	-0.652449	-3.438575	-0.388320
O	2.165696	2.212671	-1.218128
H	2.653309	2.790016	-0.619918
H	2.400522	1.287793	-0.940559
O	0.742043	-1.509905	-2.073216
H	0.516660	-2.418756	-1.766705
H	0.729335	-1.534405	-3.035230
B	-1.132318	-0.580494	0.721420
F	-1.983009	0.211081	1.496658
F	-1.649969	-1.894591	0.672093
F	0.131220	-0.637017	1.350935

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	1.012454
O1	H8	1.049561
O1	H3	1.039793
H4	O11	0.964278
O5	H6	0.963924
O5	H9	0.979332
O7	H10	0.982742
O7	B22	1.453669
O11	H12	0.964758
O13	H15	0.965622
O13	H14	0.962954
O16	H18	0.993774
O16	H17	0.963820
O19	H21	0.962410
O19	H20	0.985270
B22	F23	1.396875
B22	F24	1.413240
B22	F25	1.412803

Solvation input


CPCM Dielectric	-0.07705072Eh
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	-858.02286869	Eh
Nuclear Repulsion	801.16192063	Eh
Electronic Energy	-1659.18478932	Eh
One Electron Energy	-2786.15487735	Eh
Two Electron Energy	1126.97008803	Eh
Potential Energy	-1710.72281451	Eh
Kinetic Energy	852.69994582	Eh
Virial Ratio	2.00624243

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.63309	-10.53111	2.10198
y	5.91483	-4.88549	1.02934
z	-9.61437	9.41877	-0.19560
μ [Debye]			5.96978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02286869	Eh
Dispersion correction	-0.00992518	Eh
Final Single Point Energy	-857.94814063	Eh
CPCM Dielectric	-0.07705072	Eh
Nuclear Repulsion	801.16192063	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF118_orca
O	-0.276176	2.359286	-0.671670
H	-0.358080	2.685862	0.282946
H	0.737604	2.330041	-0.901912
H	-1.403589	2.920844	2.051997
O	2.631205	-0.308482	-0.490655
H	2.122343	-0.349834	0.327002
O	-1.052381	-0.010861	-0.604319
H	-0.617834	1.367194	-0.665999
H	2.061464	-0.781941	-1.131174
H	-0.460171	-0.523806	-1.196436
O	-0.489102	3.098536	1.802409
H	0.017634	2.432782	2.282540
O	-0.014708	-3.858364	-0.978483
H	0.711065	-4.113580	-0.399283
H	-0.650695	-3.437626	-0.386508
O	2.171453	2.216830	-1.212006
H	2.655882	2.787808	-0.604993
H	2.406921	1.288455	-0.946086
O	0.741267	-1.505756	-2.077297
H	0.517901	-2.414669	-1.770235
H	0.726207	-1.530544	-3.039311
B	-1.135175	-0.582936	0.730625
F	-1.983080	0.211846	1.505740
F	-1.657428	-1.894517	0.680059
F	0.129528	-0.642862	1.356305

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	1.012251
O1	H8	1.049290
O1	H3	1.040008
H4	O11	0.964445
O5	H6	0.963957
O5	H9	0.979302
O7	H10	0.982053
O7	B22	1.454717
O11	H12	0.964643
O13	H15	0.965367
O13	H14	0.962992
O16	H18	0.994001
O16	H17	0.963925
O19	H21	0.962451
O19	H20	0.985039
B22	F23	1.396934
B22	F24	1.412639
B22	F25	1.412282

Solvation input


CPCM Dielectric	-0.07703259Eh
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	-858.02270994	Eh
Nuclear Repulsion	800.71446149	Eh
Electronic Energy	-1658.73717144	Eh
One Electron Energy	-2785.25787287	Eh
Two Electron Energy	1126.52070143	Eh
Potential Energy	-1710.72180423	Eh
Kinetic Energy	852.69909429	Eh
Virial Ratio	2.00624325

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.66258	-10.54886	2.11372
y	5.91900	-4.90660	1.01240
z	-9.68418	9.47702	-0.20716
μ [Debye]			5.98034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02270994	Eh
Dispersion correction	-0.00991382	Eh
Final Single Point Energy	-857.94815707	Eh
CPCM Dielectric	-0.07703259	Eh
Nuclear Repulsion	800.71446149	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF118_orca
O	-0.276176	2.359286	-0.671670
H	-0.358080	2.685862	0.282946
H	0.737604	2.330041	-0.901912
H	-1.403589	2.920844	2.051997
O	2.631205	-0.308482	-0.490655
H	2.122343	-0.349834	0.327002
O	-1.052381	-0.010861	-0.604319
H	-0.617834	1.367194	-0.665999
H	2.061464	-0.781941	-1.131174
H	-0.460171	-0.523806	-1.196436
O	-0.489102	3.098536	1.802409
H	0.017634	2.432782	2.282540
O	-0.014708	-3.858364	-0.978483
H	0.711065	-4.113580	-0.399283
H	-0.650695	-3.437626	-0.386508
O	2.171453	2.216830	-1.212006
H	2.655882	2.787808	-0.604993
H	2.406921	1.288455	-0.946086
O	0.741267	-1.505756	-2.077297
H	0.517901	-2.414669	-1.770235
H	0.726207	-1.530544	-3.039311
B	-1.135175	-0.582936	0.730625
F	-1.983080	0.211846	1.505740
F	-1.657428	-1.894517	0.680059
F	0.129528	-0.642862	1.356305

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	1.012251
O1	H8	1.049290
O1	H3	1.040008
H4	O11	0.964445
O5	H6	0.963957
O5	H9	0.979302
O7	H10	0.982053
O7	B22	1.454717
O11	H12	0.964643
O13	H15	0.965367
O13	H14	0.962992
O16	H18	0.994001
O16	H17	0.963925
O19	H21	0.962451
O19	H20	0.985039
B22	F23	1.396934
B22	F24	1.412639
B22	F25	1.412282

Solvation input


CPCM Dielectric	-0.07703166Eh
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	-858.02271280	Eh
Nuclear Repulsion	800.71446149	Eh
Electronic Energy	-1658.73717429	Eh
One Electron Energy	-2785.25800969	Eh
Two Electron Energy	1126.52083540	Eh
Potential Energy	-1710.72190750	Eh
Kinetic Energy	852.69919470	Eh
Virial Ratio	2.00624314

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.66258	-10.54879	2.11379
y	5.91900	-4.90663	1.01238
z	-9.68418	9.47695	-0.20722
μ [Debye]			5.98050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0227128	Eh
Dispersion correction	-0.00991382	Eh
Final Single Point Energy	-857.94815993	Eh
CPCM Dielectric	-0.07703166	Eh
Nuclear Repulsion	800.71446149	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