/7H2O/7H2O-BF3/water CONF66

Title:	/7H2O/7H2O-BF3/water CONF66_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496459
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 CONF66_orca
O	1.160618	1.525020	1.169894
H	1.263599	0.812954	1.924258
H	1.873523	1.360142	0.432384
H	-1.627763	-0.682103	2.731401
O	0.124815	-0.984299	-3.635733
H	-0.323179	-0.761292	-4.457189
O	-0.979503	0.875809	-0.061213
H	0.266139	1.330665	0.721581
H	-0.589468	-1.105302	-3.002624
H	-1.783047	1.378377	0.109482
O	-1.261394	-0.533946	3.614569
H	-1.357076	-1.381271	4.058538
O	1.321152	-0.196037	2.987128
H	0.382651	-0.346039	3.263895
H	1.593323	-1.018394	2.569279
O	2.755953	1.149936	-0.739396
H	3.000893	0.217445	-0.735144
H	2.109928	1.241494	-1.493701
O	0.871275	1.450420	-2.584718
H	0.680264	0.580630	-2.998654
H	0.140487	1.568395	-1.966664
B	-1.193302	-0.556551	-0.192658
F	-1.851051	-0.872916	-1.404434
F	0.051215	-1.183207	-0.170748
F	-1.994929	-1.061441	0.855847

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	1.038913
O1	H8	1.019240
O1	H2	1.042453
H4	O11	0.967555
O5	H6	0.961884
O5	H9	0.962117
O7	H10	0.963013
O7	B22	1.454181
O11	H12	0.961365
O13	H15	0.961741
O13	H14	0.989891
O16	H18	0.997350
O16	H17	0.964133
O19	H21	0.964344
O19	H20	0.982020
B22	F24	1.393557
B22	F23	1.414610
B22	F25	1.413111

Solvation input


CPCM Dielectric	-0.07137291Eh
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	-858.02110785	Eh
Nuclear Repulsion	799.39132183	Eh
Electronic Energy	-1657.41242967	Eh
One Electron Energy	-2782.18257919	Eh
Two Electron Energy	1124.77014952	Eh
Potential Energy	-1710.74145048	Eh
Kinetic Energy	852.72034264	Eh
Virial Ratio	2.00621630

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.53162	-10.72795	-0.19633
y	6.82812	-7.31889	-0.49077
z	2.03738	-1.36313	0.67425
μ [Debye]			2.17769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02110785	Eh
Dispersion correction	-0.00981942	Eh
Final Single Point Energy	-857.94647743	Eh
CPCM Dielectric	-0.07137291	Eh
Nuclear Repulsion	799.39132183	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF66_orca
O	1.159410	1.527300	1.173755
H	1.262494	0.811728	1.923487
H	1.872340	1.365138	0.436067
H	-1.624502	-0.679708	2.733409
O	0.120413	-0.980962	-3.644248
H	-0.333824	-0.752398	-4.461450
O	-0.977136	0.875918	-0.067703
H	0.265855	1.333679	0.723932
H	-0.591616	-1.113081	-3.006154
H	-1.782661	1.375282	0.104212
O	-1.263908	-0.533032	3.618756
H	-1.356988	-1.384203	4.058909
O	1.320248	-0.195374	2.991026
H	0.379535	-0.338317	3.267803
H	1.585125	-1.021286	2.570443
O	2.753431	1.142371	-0.736181
H	2.995177	0.209107	-0.728118
H	2.109484	1.232975	-1.490912
O	0.873491	1.450701	-2.586467
H	0.674865	0.584550	-3.003714
H	0.139824	1.577478	-1.972108
B	-1.184508	-0.557781	-0.193780
F	-1.843128	-0.882052	-1.401816
F	0.063183	-1.178559	-0.173562
F	-1.981408	-1.061084	0.859821

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	1.038629
O1	H8	1.018956
O1	H2	1.041522
H4	O11	0.967151
O5	H6	0.962493
O5	H9	0.965197
O7	H10	0.963218
O7	B22	1.454095
O11	H12	0.962752
O13	H15	0.963940
O13	H14	0.990949
O16	H18	0.996241
O16	H17	0.964099
O19	H21	0.965286
O19	H20	0.981715
B22	F24	1.393738
B22	F23	1.413606
B22	F25	1.413661

Solvation input


CPCM Dielectric	-0.07132718Eh
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	-858.02120453	Eh
Nuclear Repulsion	799.42313741	Eh
Electronic Energy	-1657.44434193	Eh
One Electron Energy	-2782.25362334	Eh
Two Electron Energy	1124.80928140	Eh
Potential Energy	-1710.72908594	Eh
Kinetic Energy	852.70788141	Eh
Virial Ratio	2.00623112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.43176	-10.65900	-0.22724
y	6.84211	-7.32298	-0.48088
z	2.03208	-1.36126	0.67082
μ [Debye]			2.17599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02120453	Eh
Dispersion correction	-0.00982154	Eh
Final Single Point Energy	-857.94651281	Eh
CPCM Dielectric	-0.07132718	Eh
Nuclear Repulsion	799.42313741	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF66_orca
O	1.157408	1.534097	1.180069
H	1.257024	0.827573	1.936614
H	1.867284	1.354588	0.444587
H	-1.619110	-0.674768	2.738570
O	0.106132	-0.973183	-3.666125
H	-0.363285	-0.730902	-4.472008
O	-0.970061	0.875813	-0.082912
H	0.264317	1.338620	0.732193
H	-0.597188	-1.123807	-3.017106
H	-1.780455	1.367012	0.091271
O	-1.269567	-0.529716	3.628400
H	-1.356590	-1.387163	4.061087
O	1.315120	-0.193294	2.999282
H	0.372162	-0.330649	3.275942
H	1.569318	-1.021013	2.569866
O	2.748677	1.126598	-0.728753
H	2.982051	0.191259	-0.716298
H	2.108814	1.220078	-1.484441
O	0.876878	1.450687	-2.593484
H	0.666651	0.587511	-3.010130
H	0.141162	1.593726	-1.983554
B	-1.162394	-0.561012	-0.197537
F	-1.822392	-0.903279	-1.397979
F	0.092131	-1.169035	-0.179087
F	-1.948704	-1.061620	0.867012

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	1.037825
O1	H8	1.018045
O1	H2	1.039933
H4	O11	0.966963
O5	H6	0.963587
O5	H9	0.968799
O7	H10	0.963512
O7	B22	1.454165
O11	H12	0.964368
O13	H15	0.966506
O13	H14	0.992259
O16	H18	0.994599
O16	H17	0.964094
O19	H21	0.966309
O19	H20	0.981255
B22	F24	1.394226
B22	F23	1.412022
B22	F25	1.414976

Solvation input


CPCM Dielectric	-0.07127814Eh
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	-858.02129976	Eh
Nuclear Repulsion	799.51855776	Eh
Electronic Energy	-1657.53985752	Eh
One Electron Energy	-2782.43244756	Eh
Two Electron Energy	1124.89259004	Eh
Potential Energy	-1710.71026350	Eh
Kinetic Energy	852.68896374	Eh
Virial Ratio	2.00625355

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.19157	-10.48336	-0.29179
y	6.87594	-7.33834	-0.46240
z	2.04599	-1.35554	0.69045
μ [Debye]			2.23861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02129976	Eh
Dispersion correction	-0.00982882	Eh
Final Single Point Energy	-857.94648058	Eh
CPCM Dielectric	-0.07127814	Eh
Nuclear Repulsion	799.51855776	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF66_orca
O	1.155156	1.538978	1.186884
H	1.252772	0.823862	1.933947
H	1.866991	1.365735	0.452164
H	-1.616800	-0.673947	2.742468
O	0.092431	-0.967723	-3.681434
H	-0.384495	-0.715936	-4.480129
O	-0.963519	0.874487	-0.092910
H	0.265587	1.347262	0.731988
H	-0.604785	-1.121676	-3.027616
H	-1.777651	1.359190	0.082295
O	-1.273526	-0.528203	3.634887
H	-1.356521	-1.387566	4.064219
O	1.310172	-0.188860	3.008650
H	0.367343	-0.326864	3.285364
H	1.562074	-1.016741	2.579145
O	2.744242	1.112452	-0.722377
H	2.965973	0.174112	-0.704774
H	2.108194	1.210898	-1.479962
O	0.878718	1.450432	-2.599449
H	0.662632	0.589488	-3.017304
H	0.143632	1.599304	-1.990823
B	-1.145335	-0.564365	-0.200583
F	-1.805884	-0.917398	-1.396986
F	0.113145	-1.164732	-0.182283
F	-1.925009	-1.064279	0.870159

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	1.037562
O1	H8	1.017359
O1	H2	1.038760
H4	O11	0.967207
O5	H6	0.963727
O5	H9	0.968137
O7	H10	0.963558
O7	B22	1.454285
O11	H12	0.964219
O13	H15	0.966083
O13	H14	0.992241
O16	H18	0.994074
O16	H17	0.964343
O19	H21	0.965888
O19	H20	0.981081
B22	F24	1.394470
B22	F23	1.411502
B22	F25	1.415731

Solvation input


CPCM Dielectric	-0.07128247Eh
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	-858.02133661	Eh
Nuclear Repulsion	799.60201413	Eh
Electronic Energy	-1657.62335074	Eh
One Electron Energy	-2782.57660862	Eh
Two Electron Energy	1124.95325788	Eh
Potential Energy	-1710.70640149	Eh
Kinetic Energy	852.68506488	Eh
Virial Ratio	2.00625820

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.02018	-10.34767	-0.32749
y	6.91663	-7.35497	-0.43833
z	2.05381	-1.35542	0.69840
μ [Debye]			2.25511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02133661	Eh
Dispersion correction	-0.00983383	Eh
Final Single Point Energy	-857.946455	Eh
CPCM Dielectric	-0.07128247	Eh
Nuclear Repulsion	799.60201413	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF66_orca
O	1.154073	1.543550	1.189403
H	1.249423	0.833098	1.940784
H	1.865983	1.362839	0.456547
H	-1.616200	-0.676205	2.745583
O	0.080269	-0.962034	-3.693420
H	-0.401466	-0.704134	-4.486503
O	-0.957357	0.871615	-0.099527
H	0.266164	1.349721	0.733099
H	-0.611588	-1.114970	-3.036637
H	-1.773969	1.352069	0.075065
O	-1.275993	-0.528976	3.639130
H	-1.356861	-1.387784	4.068038
O	1.306713	-0.182962	3.015247
H	0.365283	-0.321932	3.294650
H	1.557429	-1.009348	2.584978
O	2.742570	1.103055	-0.718028
H	2.956207	0.162920	-0.696785
H	2.108796	1.203906	-1.476929
O	0.881064	1.449983	-2.603265
H	0.661548	0.592696	-3.026654
H	0.146121	1.598236	-1.995701
B	-1.133623	-0.568145	-0.202683
F	-1.794322	-0.925934	-1.397738
F	0.125950	-1.165851	-0.183424
F	-1.910560	-1.067674	0.870354

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	1.037569
O1	H8	1.016939
O1	H2	1.038464
H4	O11	0.967390
O5	H6	0.963100
O5	H9	0.966136
O7	H10	0.963418
O7	B22	1.454173
O11	H12	0.963355
O13	H15	0.964834
O13	H14	0.991801
O16	H18	0.993867
O16	H17	0.964337
O19	H21	0.965015
O19	H20	0.981013
B22	F24	1.394327
B22	F23	1.411628
B22	F25	1.415828

Solvation input


CPCM Dielectric	-0.07124831Eh
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	-858.02135279	Eh
Nuclear Repulsion	799.59197842	Eh
Electronic Energy	-1657.61333121	Eh
One Electron Energy	-2782.54136767	Eh
Two Electron Energy	1124.92803646	Eh
Potential Energy	-1710.71854778	Eh
Kinetic Energy	852.69719499	Eh
Virial Ratio	2.00624390

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.90802	-10.25878	-0.35076
y	6.95636	-7.37789	-0.42153
z	2.07102	-1.35492	0.71610
μ [Debye]			2.29258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02135279	Eh
Dispersion correction	-0.0098344	Eh
Final Single Point Energy	-857.94645328	Eh
CPCM Dielectric	-0.07124831	Eh
Nuclear Repulsion	799.59197842	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF66_orca
O	1.154292	1.545323	1.189437
H	1.248594	0.839045	1.945327
H	1.866242	1.359664	0.457630
H	-1.617911	-0.679430	2.747764
O	0.072052	-0.955332	-3.702259
H	-0.413096	-0.697711	-4.492407
O	-0.952524	0.867424	-0.100003
H	0.267120	1.348569	0.732707
H	-0.615509	-1.108715	-3.042877
H	-1.769595	1.347453	0.072521
O	-1.277565	-0.530846	3.641045
H	-1.357634	-1.388146	4.071546
O	1.304963	-0.175231	3.020710
H	0.364442	-0.318074	3.298793
H	1.560942	-1.000157	2.593333
O	2.742291	1.100488	-0.716498
H	2.954361	0.160318	-0.693645
H	2.108390	1.200255	-1.475585
O	0.883258	1.449297	-2.606130
H	0.666032	0.591101	-3.028058
H	0.148899	1.594400	-1.997667
B	-1.130173	-0.571772	-0.203626
F	-1.790754	-0.926484	-1.400468
F	0.127611	-1.172233	-0.183181
F	-1.909008	-1.071560	0.867199

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	1.037730
O1	H8	1.017049
O1	H2	1.038793
H4	O11	0.967400
O5	H6	0.962326
O5	H9	0.964910
O7	H10	0.963222
O7	B22	1.453816
O11	H12	0.962655
O13	H15	0.963680
O13	H14	0.991118
O16	H18	0.993980
O16	H17	0.964062
O19	H21	0.964658
O19	H20	0.980669
B22	F24	1.393912
B22	F23	1.412310
B22	F25	1.415287

Solvation input


CPCM Dielectric	-0.07130383Eh
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	-858.02130912	Eh
Nuclear Repulsion	799.38379724	Eh
Electronic Energy	-1657.40510636	Eh
One Electron Energy	-2782.11167449	Eh
Two Electron Energy	1124.70656813	Eh
Potential Energy	-1710.72897821	Eh
Kinetic Energy	852.70766909	Eh
Virial Ratio	2.00623149

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.88944	-10.23599	-0.34655
y	6.98257	-7.40578	-0.42321
z	2.09412	-1.35663	0.73749
μ [Debye]			2.33388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02130912	Eh
Dispersion correction	-0.00982895	Eh
Final Single Point Energy	-857.94646797	Eh
CPCM Dielectric	-0.07130383	Eh
Nuclear Repulsion	799.38379724	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF66_orca
O	1.154292	1.545323	1.189437
H	1.248594	0.839045	1.945327
H	1.866242	1.359664	0.457630
H	-1.617911	-0.679430	2.747764
O	0.072052	-0.955332	-3.702259
H	-0.413096	-0.697711	-4.492407
O	-0.952524	0.867424	-0.100003
H	0.267120	1.348569	0.732707
H	-0.615509	-1.108715	-3.042877
H	-1.769595	1.347453	0.072521
O	-1.277565	-0.530846	3.641045
H	-1.357634	-1.388146	4.071546
O	1.304963	-0.175231	3.020710
H	0.364442	-0.318074	3.298793
H	1.560942	-1.000157	2.593333
O	2.742291	1.100488	-0.716498
H	2.954361	0.160318	-0.693645
H	2.108390	1.200255	-1.475585
O	0.883258	1.449297	-2.606130
H	0.666032	0.591101	-3.028058
H	0.148899	1.594400	-1.997667
B	-1.130173	-0.571772	-0.203626
F	-1.790754	-0.926484	-1.400468
F	0.127611	-1.172233	-0.183181
F	-1.909008	-1.071560	0.867199

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	1.037730
O1	H8	1.017049
O1	H2	1.038793
H4	O11	0.967400
O5	H6	0.962326
O5	H9	0.964910
O7	H10	0.963222
O7	B22	1.453816
O11	H12	0.962655
O13	H15	0.963680
O13	H14	0.991118
O16	H18	0.993980
O16	H17	0.964062
O19	H21	0.964658
O19	H20	0.980669
B22	F24	1.393912
B22	F23	1.412310
B22	F25	1.415287

Solvation input


CPCM Dielectric	-0.07130482Eh
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	-858.02128373	Eh
Nuclear Repulsion	799.38379724	Eh
Electronic Energy	-1657.40508097	Eh
One Electron Energy	-2782.11022339	Eh
Two Electron Energy	1124.70514242	Eh
Potential Energy	-1710.72724242	Eh
Kinetic Energy	852.70595869	Eh
Virial Ratio	2.00623348

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.88944	-10.23591	-0.34647
y	6.98257	-7.40607	-0.42350
z	2.09412	-1.35638	0.73774
μ [Debye]			2.33466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02128373	Eh
Dispersion correction	-0.00982895	Eh
Final Single Point Energy	-857.94644259	Eh
CPCM Dielectric	-0.07130482	Eh
Nuclear Repulsion	799.38379724	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