/7H2O/7H2O-BF3/water CONF86

Title:	/7H2O/7H2O-BF3/water CONF86_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496499
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 )
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 CONF86_orca
O	0.298898	1.606179	1.516865
H	1.215354	1.133875	1.393407
H	0.303234	2.474073	0.948321
H	2.146076	-0.566551	1.456314
O	0.035622	2.456211	-2.250728
H	0.194830	1.543798	-1.981166
O	-1.333089	-0.134363	0.602999
H	-0.394781	0.963182	1.138033
H	-0.906133	2.476420	-2.451932
H	-2.234666	-0.065079	0.933930
O	2.454755	0.347102	1.204797
H	2.600079	0.305469	0.252656
O	1.461357	-1.975844	1.970281
H	0.594126	-1.691291	2.276282
H	1.263829	-2.581598	1.220150
O	0.312467	3.689072	0.110151
H	1.203055	4.057245	0.140325
H	0.216629	3.314244	-0.801001
O	0.785903	-3.687186	-0.037777
H	0.014253	-3.209264	-0.374213
H	0.412632	-4.408251	0.478094
B	-1.244557	-0.699182	-0.730718
F	-1.480857	-2.101653	-0.712852
F	-2.172913	-0.133301	-1.614738
F	0.059437	-0.480446	-1.204971

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	1.037546
O1	H2	1.038366
O1	H8	1.018896
H4	O11	0.996647
O5	H6	0.964629
O5	H9	0.963221
O7	H10	0.962890
O7	B22	1.451089
O11	H12	0.964067
O13	H14	0.962651
O13	H15	0.984201
O16	H17	0.964162
O16	H18	0.989888
O19	H21	0.961971
O19	H20	0.968009
B22	F23	1.422351
B22	F25	1.404693
B22	F24	1.401270

Solvation input


CPCM Dielectric	-0.07486217Eh
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	-858.01920685	Eh
Nuclear Repulsion	792.08130250	Eh
Electronic Energy	-1650.10050935	Eh
One Electron Energy	-2767.47660815	Eh
Two Electron Energy	1117.37609880	Eh
Potential Energy	-1710.72534342	Eh
Kinetic Energy	852.70613657	Eh
Virial Ratio	2.00623083

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.08997	-11.02108	0.06889
y	7.52148	-6.12370	1.39778
z	9.23939	-8.23163	1.00776
μ [Debye]			4.38349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01920685	Eh
Dispersion correction	-0.00958037	Eh
Final Single Point Energy	-857.94692357	Eh
CPCM Dielectric	-0.07486217	Eh
Nuclear Repulsion	792.0813025	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF86_orca
O	0.299160	1.606551	1.517559
H	1.215127	1.134086	1.390395
H	0.300754	2.474303	0.949151
H	2.148335	-0.564448	1.458914
O	0.038906	2.452366	-2.251111
H	0.192969	1.540783	-1.974546
O	-1.333473	-0.134089	0.603222
H	-0.396130	0.963977	1.141423
H	-0.902142	2.476184	-2.455599
H	-2.234988	-0.065131	0.934322
O	2.454855	0.348585	1.203482
H	2.597954	0.304620	0.251064
O	1.461725	-1.975062	1.970809
H	0.593825	-1.690241	2.275617
H	1.266386	-2.582462	1.221804
O	0.311853	3.688665	0.109062
H	1.202632	4.056150	0.140187
H	0.217369	3.313021	-0.801860
O	0.786481	-3.685203	-0.037919
H	0.012593	-3.209478	-0.372108
H	0.415065	-4.412991	0.471181
B	-1.246086	-0.697797	-0.730623
F	-1.482216	-2.099572	-0.714030
F	-2.173929	-0.131228	-1.613113
F	0.058525	-0.478711	-1.204923

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	1.037345
O1	H2	1.038455
O1	H8	1.018729
H4	O11	0.996408
O5	H6	0.964991
O5	H9	0.963304
O7	H10	0.962866
O7	B22	1.450705
O11	H12	0.964111
O13	H14	0.962954
O13	H15	0.983921
O16	H17	0.964106
O16	H18	0.989856
O19	H21	0.962709
O19	H20	0.967936
B22	F23	1.421621
B22	F25	1.405336
B22	F24	1.400243

Solvation input


CPCM Dielectric	-0.07481619Eh
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	-858.01937285	Eh
Nuclear Repulsion	792.16989856	Eh
Electronic Energy	-1650.18927142	Eh
One Electron Energy	-2767.66164459	Eh
Two Electron Energy	1117.47237317	Eh
Potential Energy	-1710.72818622	Eh
Kinetic Energy	852.70881337	Eh
Virial Ratio	2.00622787

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.09639	-11.03203	0.06437
y	7.50111	-6.11578	1.38533
z	9.24017	-8.22865	1.01151
μ [Debye]			4.36305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01937285	Eh
Dispersion correction	-0.00958134	Eh
Final Single Point Energy	-857.94704261	Eh
CPCM Dielectric	-0.07481619	Eh
Nuclear Repulsion	792.16989856	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF86_orca
O	0.298205	1.607059	1.518946
H	1.214469	1.133372	1.396280
H	0.303326	2.474548	0.950799
H	2.146730	-0.563790	1.455142
O	0.040844	2.449650	-2.250489
H	0.197666	1.537673	-1.975931
O	-1.334652	-0.133312	0.603613
H	-0.395891	0.965941	1.139166
H	-0.900137	2.471699	-2.455205
H	-2.236141	-0.064116	0.934669
O	2.453854	0.349603	1.203537
H	2.597062	0.309788	0.250873
O	1.463068	-1.976350	1.969930
H	0.596260	-1.690325	2.277341
H	1.266049	-2.581432	1.219816
O	0.310917	3.688217	0.108821
H	1.201430	4.056284	0.139139
H	0.216684	3.311669	-0.801654
O	0.787706	-3.687586	-0.039794
H	0.015123	-3.209767	-0.374015
H	0.412815	-4.413020	0.470747
B	-1.248200	-0.696922	-0.729928
F	-1.483720	-2.098000	-0.713670
F	-2.175193	-0.130382	-1.611665
F	0.057287	-0.477608	-1.204212

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	1.036993
O1	H2	1.038733
O1	H8	1.018349
H4	O11	0.995950
O5	H6	0.965234
O5	H9	0.963245
O7	H10	0.962844
O7	B22	1.450332
O11	H12	0.964190
O13	H14	0.963155
O13	H15	0.983673
O16	H17	0.964057
O16	H18	0.989764
O19	H21	0.963042
O19	H20	0.967936
B22	F23	1.420828
B22	F25	1.406179
B22	F24	1.399194

Solvation input


CPCM Dielectric	-0.07486822Eh
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	-858.01932058	Eh
Nuclear Repulsion	792.16332569	Eh
Electronic Energy	-1650.18264627	Eh
One Electron Energy	-2767.64360221	Eh
Two Electron Energy	1117.46095594	Eh
Potential Energy	-1710.72941136	Eh
Kinetic Energy	852.71009078	Eh
Virial Ratio	2.00622630

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.11137	-11.04248	0.06889
y	7.49706	-6.10621	1.39085
z	9.23249	-8.22178	1.01071
μ [Debye]			4.37362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01932058	Eh
Dispersion correction	-0.00958034	Eh
Final Single Point Energy	-857.9469908	Eh
CPCM Dielectric	-0.07486822	Eh
Nuclear Repulsion	792.16332569	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF86_orca
O	0.298240	1.607832	1.520009
H	1.214322	1.134787	1.392609
H	0.299872	2.474930	0.951544
H	2.147238	-0.562292	1.455498
O	0.043989	2.446019	-2.249948
H	0.199211	1.533956	-1.974900
O	-1.336184	-0.132188	0.604673
H	-0.397083	0.966587	1.143105
H	-0.896725	2.469479	-2.455557
H	-2.237769	-0.063159	0.935476
O	2.453225	0.351013	1.202654
H	2.597102	0.309970	0.250180
O	1.463123	-1.975989	1.969671
H	0.596010	-1.690164	2.275888
H	1.267530	-2.582323	1.220243
O	0.310540	3.688337	0.108282
H	1.201487	4.055328	0.139548
H	0.217650	3.310592	-0.801803
O	0.788867	-3.687703	-0.041887
H	0.015585	-3.210827	-0.375677
H	0.414639	-4.413501	0.468295
B	-1.249894	-0.695738	-0.728937
F	-1.485129	-2.096563	-0.712911
F	-2.176431	-0.129195	-1.610641
F	0.056156	-0.476273	-1.203329

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	1.036829
O1	H2	1.038850
O1	H8	1.018197
H4	O11	0.995833
O5	H6	0.965196
O5	H9	0.963207
O7	H10	0.962835
O7	B22	1.450362
O11	H12	0.964153
O13	H14	0.962990
O13	H15	0.983636
O16	H17	0.964078
O16	H18	0.989735
O19	H21	0.962868
O19	H20	0.967880
B22	F23	1.420529
B22	F25	1.406762
B22	F24	1.398872

Solvation input


CPCM Dielectric	-0.07481201Eh
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	-858.01941843	Eh
Nuclear Repulsion	792.17199449	Eh
Electronic Energy	-1650.19141292	Eh
One Electron Energy	-2767.66380474	Eh
Two Electron Energy	1117.47239182	Eh
Potential Energy	-1710.73117119	Eh
Kinetic Energy	852.71175276	Eh
Virial Ratio	2.00622445

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.12241	-11.05217	0.07024
y	7.48348	-6.09965	1.38383
z	9.22466	-8.21286	1.01180
μ [Debye]			4.36098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01941843	Eh
Dispersion correction	-0.00957992	Eh
Final Single Point Energy	-857.94709343	Eh
CPCM Dielectric	-0.07481201	Eh
Nuclear Repulsion	792.17199449	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF86_orca
O	0.297072	1.609497	1.522143
H	1.213481	1.135872	1.396169
H	0.300128	2.475526	0.952528
H	2.149474	-0.559803	1.456073
O	0.051402	2.437622	-2.249843
H	0.200312	1.526951	-1.966743
O	-1.338650	-0.130803	0.606942
H	-0.397847	0.968758	1.144443
H	-0.888318	2.464570	-2.459695
H	-2.240142	-0.061346	0.937994
O	2.451652	0.353981	1.200739
H	2.592013	0.312195	0.247807
O	1.463726	-1.975316	1.969017
H	0.596616	-1.689735	2.274778
H	1.268765	-2.582233	1.220175
O	0.309371	3.688049	0.106369
H	1.199800	4.056311	0.138622
H	0.219386	3.307702	-0.802921
O	0.791036	-3.686291	-0.045077
H	0.015974	-3.211558	-0.377357
H	0.419362	-4.417808	0.458552
B	-1.253586	-0.693956	-0.727047
F	-1.488716	-2.094438	-0.711805
F	-2.179830	-0.126389	-1.608037
F	0.053116	-0.474393	-1.202147

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	1.036570
O1	H2	1.039228
O1	H8	1.017898
H4	O11	0.995745
O5	H6	0.965216
O5	H9	0.963243
O7	H10	0.962864
O7	B22	1.450484
O11	H12	0.964120
O13	H14	0.962770
O13	H15	0.983424
O16	H17	0.964117
O16	H18	0.989732
O19	H21	0.962757
O19	H20	0.967731
B22	F23	1.420165
B22	F25	1.407621
B22	F24	1.398643

Solvation input


CPCM Dielectric	-0.07475463Eh
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	-858.01937846	Eh
Nuclear Repulsion	792.20212658	Eh
Electronic Energy	-1650.22150504	Eh
One Electron Energy	-2767.72373495	Eh
Two Electron Energy	1117.50222991	Eh
Potential Energy	-1710.72906749	Eh
Kinetic Energy	852.70968903	Eh
Virial Ratio	2.00622684

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.15185	-11.07471	0.07714
y	7.46178	-6.08975	1.37203
z	9.21194	-8.19497	1.01697
μ [Debye]			4.34539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01937846	Eh
Dispersion correction	-0.00958103	Eh
Final Single Point Energy	-857.9470363	Eh
CPCM Dielectric	-0.07475463	Eh
Nuclear Repulsion	792.20212658	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF86_orca
O	0.296860	1.610377	1.523124
H	1.212916	1.136568	1.393994
H	0.298636	2.476177	0.953110
H	2.146591	-0.559470	1.453012
O	0.055142	2.433517	-2.249013
H	0.202388	1.522991	-1.964578
O	-1.340082	-0.130134	0.608885
H	-0.399267	0.969726	1.147479
H	-0.883862	2.460652	-2.462060
H	-2.241512	-0.060514	0.940120
O	2.450663	0.354600	1.201429
H	2.591968	0.315547	0.248500
O	1.464136	-1.975828	1.968375
H	0.597118	-1.689976	2.274494
H	1.268279	-2.581247	1.218651
O	0.309304	3.688171	0.105275
H	1.199724	4.056375	0.138218
H	0.220703	3.306215	-0.803437
O	0.792745	-3.686007	-0.047331
H	0.018061	-3.210233	-0.378868
H	0.421241	-4.419014	0.454285
B	-1.255342	-0.693195	-0.725250
F	-1.490306	-2.093761	-0.710366
F	-2.181791	-0.125060	-1.606156
F	0.051303	-0.473478	-1.200463

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	1.036595
O1	H2	1.039388
O1	H8	1.017907
H4	O11	0.995629
O5	H6	0.965216
O5	H9	0.963252
O7	H10	0.962881
O7	B22	1.450564
O11	H12	0.964140
O13	H14	0.962881
O13	H15	0.983351
O16	H17	0.964110
O16	H18	0.989696
O19	H21	0.962774
O19	H20	0.967684
B22	F23	1.420216
B22	F25	1.407631
B22	F24	1.398957

Solvation input


CPCM Dielectric	-0.07481517Eh
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	-858.01940237	Eh
Nuclear Repulsion	792.22112180	Eh
Electronic Energy	-1650.24052417	Eh
One Electron Energy	-2767.75581941	Eh
Two Electron Energy	1117.51529524	Eh
Potential Energy	-1710.72797048	Eh
Kinetic Energy	852.70856812	Eh
Virial Ratio	2.00622819

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.16525	-11.08718	0.07807
y	7.45548	-6.08406	1.37142
z	9.19320	-8.18295	1.01024
μ [Debye]			4.33411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01940237	Eh
Dispersion correction	-0.00958251	Eh
Final Single Point Energy	-857.94705367	Eh
CPCM Dielectric	-0.07481517	Eh
Nuclear Repulsion	792.2211218	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF86_orca
O	0.296860	1.610377	1.523124
H	1.212916	1.136568	1.393994
H	0.298636	2.476177	0.953110
H	2.146591	-0.559470	1.453012
O	0.055142	2.433517	-2.249013
H	0.202388	1.522991	-1.964578
O	-1.340082	-0.130134	0.608885
H	-0.399267	0.969726	1.147479
H	-0.883862	2.460652	-2.462060
H	-2.241512	-0.060514	0.940120
O	2.450663	0.354600	1.201429
H	2.591968	0.315547	0.248500
O	1.464136	-1.975828	1.968375
H	0.597118	-1.689976	2.274494
H	1.268279	-2.581247	1.218651
O	0.309304	3.688171	0.105275
H	1.199724	4.056375	0.138218
H	0.220703	3.306215	-0.803437
O	0.792745	-3.686007	-0.047331
H	0.018061	-3.210233	-0.378868
H	0.421241	-4.419014	0.454285
B	-1.255342	-0.693195	-0.725250
F	-1.490306	-2.093761	-0.710366
F	-2.181791	-0.125060	-1.606156
F	0.051303	-0.473478	-1.200463

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	1.036595
O1	H2	1.039388
O1	H8	1.017907
H4	O11	0.995629
O5	H6	0.965216
O5	H9	0.963252
O7	H10	0.962881
O7	B22	1.450564
O11	H12	0.964140
O13	H14	0.962881
O13	H15	0.983351
O16	H17	0.964110
O16	H18	0.989696
O19	H21	0.962774
O19	H20	0.967684
B22	F23	1.420216
B22	F25	1.407631
B22	F24	1.398957

Solvation input


CPCM Dielectric	-0.07480540Eh
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	-858.01942600	Eh
Nuclear Repulsion	792.22112180	Eh
Electronic Energy	-1650.24054780	Eh
One Electron Energy	-2767.75617932	Eh
Two Electron Energy	1117.51563152	Eh
Potential Energy	-1710.72845910	Eh
Kinetic Energy	852.70903310	Eh
Virial Ratio	2.00622767

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.16525	-11.08656	0.07868
y	7.45548	-6.08470	1.37079
z	9.19320	-8.18221	1.01099
μ [Debye]			4.33401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.019426	Eh
Dispersion correction	-0.00958251	Eh
Final Single Point Energy	-857.94707731	Eh
CPCM Dielectric	-0.0748054	Eh
Nuclear Repulsion	792.2211218	Eh

Report data

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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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances