/7H2O/7H2O-BF3/water CONF119

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF119_orca
O	1.098290	1.763520	-0.915223
H	1.508491	1.791644	0.028834
H	1.681070	1.136941	-1.513216
H	2.012817	0.829984	1.675881
O	-0.279356	2.620183	2.655899
H	-0.928975	1.981948	2.339013
O	-1.105340	0.524868	-0.603182
H	0.197621	1.301738	-0.799502
H	-0.205203	2.433051	3.597624
H	-1.866765	1.002268	-0.948390
O	1.974833	1.770118	1.464985
H	1.177233	2.097574	1.951764
O	-0.922122	-2.778937	-2.273082
H	-1.477973	-2.361308	-1.604503
H	-0.978364	-3.716088	-2.070395
O	2.414261	0.195968	-2.352571
H	3.349080	0.274507	-2.129722
H	2.129465	-0.685721	-1.993026
O	1.540118	-2.070770	-1.256214
H	0.693690	-2.328957	-1.678160
H	1.274459	-1.747049	-0.388816
B	-1.423349	-0.319910	0.529673
F	-2.267154	-1.381245	0.143914
F	-0.228043	-0.850057	1.036034
F	-2.078365	0.391556	1.557745

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	H8	1.018744
O1	H2	1.029708
O1	H3	1.043949
H4	O11	0.964247
O5	H6	0.964243
O5	H9	0.962997
O7	H10	0.962729
O7	B22	1.448496
O11	H12	0.990125
O13	H15	0.960467
O13	H14	0.964563
O16	H17	0.964218
O16	H18	0.993860
O19	H20	0.980377
O19	H21	0.963197
B22	F25	1.411440
B22	F23	1.409698
B22	F24	1.402217

Solvation input


CPCM Dielectric	-0.07275518Eh
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	-858.01960686	Eh
Nuclear Repulsion	792.09075735	Eh
Electronic Energy	-1650.11036421	Eh
One Electron Energy	-2767.71364337	Eh
Two Electron Energy	1117.60327916	Eh
Potential Energy	-1710.74174870	Eh
Kinetic Energy	852.72214184	Eh
Virial Ratio	2.00621242

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.32676	-12.90507	1.42169
y	4.06206	-3.88373	0.17833
z	-6.38520	7.01548	0.63029
μ [Debye]			3.97875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01960686	Eh
Dispersion correction	-0.0095697	Eh
Final Single Point Energy	-857.9474516	Eh
CPCM Dielectric	-0.07275518	Eh
Nuclear Repulsion	792.09075735	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF119_orca
O	1.097221	1.762568	-0.915858
H	1.512335	1.781147	0.026607
H	1.674780	1.138687	-1.521321
H	2.029610	0.840904	1.683842
O	-0.283747	2.613352	2.660738
H	-0.933104	1.975070	2.340129
O	-1.107751	0.529645	-0.605276
H	0.194055	1.303375	-0.800398
H	-0.205766	2.420524	3.600914
H	-1.869380	1.008453	-0.948261
O	1.972385	1.778035	1.462252
H	1.172231	2.097127	1.950008
O	-0.918924	-2.781266	-2.273081
H	-1.476455	-2.362152	-1.606734
H	-0.973706	-3.719870	-2.067075
O	2.413719	0.191845	-2.350839
H	3.348787	0.270117	-2.129506
H	2.129726	-0.690442	-1.991563
O	1.543042	-2.070627	-1.256428
H	0.696020	-2.329045	-1.678482
H	1.275899	-1.748904	-0.388584
B	-1.425102	-0.314530	0.529052
F	-2.275592	-1.371537	0.145371
F	-0.228356	-0.847354	1.029386
F	-2.071474	0.400713	1.560545

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	H8	1.019754
O1	H2	1.030002
O1	H3	1.043737
H4	O11	0.964672
O5	H6	0.965328
O5	H9	0.962909
O7	H10	0.962795
O7	B22	1.449153
O11	H12	0.989935
O13	H15	0.962506
O13	H14	0.964632
O16	H17	0.964089
O16	H18	0.994063
O19	H20	0.980997
O19	H21	0.963340
B22	F25	1.411859
B22	F23	1.409897
B22	F24	1.402297

Solvation input


CPCM Dielectric	-0.07256364Eh
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	-858.01972931	Eh
Nuclear Repulsion	792.08915765	Eh
Electronic Energy	-1650.10888696	Eh
One Electron Energy	-2767.73449794	Eh
Two Electron Energy	1117.62561098	Eh
Potential Energy	-1710.73407861	Eh
Kinetic Energy	852.71434930	Eh
Virial Ratio	2.00622176

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.34369	-12.91613	1.42755
y	3.99302	-3.85384	0.13918
z	-6.37866	7.01165	0.63298
μ [Debye]			3.98499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01972931	Eh
Dispersion correction	-0.00956511	Eh
Final Single Point Energy	-857.94752814	Eh
CPCM Dielectric	-0.07256364	Eh
Nuclear Repulsion	792.08915765	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF119_orca
O	1.094770	1.758177	-0.921917
H	1.507794	1.785530	0.022589
H	1.670532	1.124434	-1.516652
H	2.074791	0.870168	1.700015
O	-0.294348	2.590432	2.674232
H	-0.942970	1.953213	2.343964
O	-1.115305	0.546145	-0.611387
H	0.184721	1.306997	-0.805305
H	-0.206726	2.381654	3.610198
H	-1.877418	1.028648	-0.948614
O	1.967749	1.799128	1.451936
H	1.162162	2.097148	1.944282
O	-0.908493	-2.789372	-2.271623
H	-1.471981	-2.365963	-1.612899
H	-0.960262	-3.729672	-2.056466
O	2.410166	0.179895	-2.349886
H	3.346643	0.257465	-2.135671
H	2.129241	-0.703667	-1.988794
O	1.551573	-2.072191	-1.257070
H	0.703516	-2.331995	-1.679005
H	1.280683	-1.754611	-0.388468
B	-1.430441	-0.297671	0.526119
F	-2.299623	-1.341333	0.147455
F	-0.231365	-0.840766	1.010060
F	-2.054830	0.424076	1.568592

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	H8	1.022424
O1	H2	1.031227
O1	H3	1.042517
H4	O11	0.967454
O5	H6	0.967386
O5	H9	0.962963
O7	H10	0.962989
O7	B22	1.450950
O11	H12	0.990046
O13	H15	0.965990
O13	H14	0.964734
O16	H17	0.963792
O16	H18	0.994981
O19	H20	0.982206
O19	H21	0.963695
B22	F25	1.413340
B22	F23	1.409998
B22	F24	1.402474

Solvation input


CPCM Dielectric	-0.07222360Eh
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	-858.01991160	Eh
Nuclear Repulsion	792.04992266	Eh
Electronic Energy	-1650.06983426	Eh
One Electron Energy	-2767.70211394	Eh
Two Electron Energy	1117.63227969	Eh
Potential Energy	-1710.70466990	Eh
Kinetic Energy	852.68475830	Eh
Virial Ratio	2.00625689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.40066	-12.95468	1.44598
y	3.80887	-3.76096	0.04792
z	-6.33453	6.99671	0.66218
μ [Debye]			4.04429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0199116	Eh
Dispersion correction	-0.00955164	Eh
Final Single Point Energy	-857.94760667	Eh
CPCM Dielectric	-0.0722236	Eh
Nuclear Repulsion	792.04992266	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF119_orca
O	1.092978	1.754776	-0.925352
H	1.505413	1.784076	0.020725
H	1.666451	1.118155	-1.518150
H	2.110642	0.902235	1.706452
O	-0.302849	2.567629	2.686372
H	-0.948069	1.930901	2.348057
O	-1.123638	0.565103	-0.615762
H	0.177838	1.309767	-0.810015
H	-0.206343	2.342070	3.617872
H	-1.885798	1.050858	-0.948479
O	1.967186	1.822975	1.444699
H	1.155828	2.101872	1.939701
O	-0.897061	-2.798201	-2.267931
H	-1.468322	-2.371343	-1.618291
H	-0.948795	-3.736440	-2.046205
O	2.407222	0.168302	-2.348678
H	3.344567	0.246919	-2.138914
H	2.128069	-0.715750	-1.983603
O	1.558407	-2.078358	-1.255493
H	0.710512	-2.338359	-1.678146
H	1.284811	-1.759299	-0.388192
B	-1.436116	-0.281776	0.521517
F	-2.320162	-1.312763	0.146216
F	-0.237245	-0.836618	0.991940
F	-2.044814	0.439165	1.575611

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	H8	1.024118
O1	H2	1.032484
O1	H3	1.041905
H4	O11	0.967913
O5	H6	0.967568
O5	H9	0.963267
O7	H10	0.963092
O7	B22	1.451981
O11	H12	0.990511
O13	H15	0.965469
O13	H14	0.964665
O16	H17	0.963741
O16	H18	0.996370
O19	H20	0.982427
O19	H21	0.963776
B22	F25	1.414703
B22	F23	1.409015
B22	F24	1.402298

Solvation input


CPCM Dielectric	-0.07219319Eh
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	-858.01999107	Eh
Nuclear Repulsion	791.91954049	Eh
Electronic Energy	-1649.93953155	Eh
One Electron Energy	-2767.46866801	Eh
Two Electron Energy	1117.52913645	Eh
Potential Energy	-1710.70780014	Eh
Kinetic Energy	852.68780908	Eh
Virial Ratio	2.00625338

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.46501	-13.00278	1.46223
y	3.65871	-3.67704	-0.01834
z	-6.29609	6.96473	0.66863
μ [Debye]			4.08709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01999107	Eh
Dispersion correction	-0.00953624	Eh
Final Single Point Energy	-857.94762455	Eh
CPCM Dielectric	-0.07219319	Eh
Nuclear Repulsion	791.91954049	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF119_orca
O	1.092363	1.754101	-0.926525
H	1.503146	1.790666	0.020844
H	1.666234	1.115782	-1.516622
H	2.115378	0.920912	1.698052
O	-0.303271	2.550571	2.693385
H	-0.945482	1.914249	2.350949
O	-1.129999	0.580184	-0.616815
H	0.175463	1.312165	-0.811137
H	-0.204265	2.315705	3.622056
H	-1.891878	1.066517	-0.949115
O	1.970795	1.837138	1.441641
H	1.159659	2.112156	1.938355
O	-0.889843	-2.803890	-2.263422
H	-1.464936	-2.376302	-1.618207
H	-0.943055	-3.739349	-2.040597
O	2.405061	0.161851	-2.347952
H	3.342523	0.241083	-2.138775
H	2.125469	-0.722255	-1.980954
O	1.561880	-2.085798	-1.252451
H	0.714841	-2.347332	-1.675080
H	1.288135	-1.763273	-0.386644
B	-1.440850	-0.272213	0.516403
F	-2.327221	-1.298597	0.140589
F	-0.242485	-0.830726	0.981556
F	-2.046839	0.442573	1.576631

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	H8	1.024367
O1	H2	1.033241
O1	H3	1.041630
H4	O11	0.962352
O5	H6	0.966749
O5	H9	0.963013
O7	H10	0.963017
O7	B22	1.451686
O11	H12	0.990102
O13	H15	0.963102
O13	H14	0.964296
O16	H17	0.963778
O16	H18	0.997248
O19	H20	0.982085
O19	H21	0.963629
B22	F25	1.415000
B22	F23	1.407250
B22	F24	1.401564

Solvation input


CPCM Dielectric	-0.07215446Eh
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	-858.02004024	Eh
Nuclear Repulsion	791.92377860	Eh
Electronic Energy	-1649.94381884	Eh
One Electron Energy	-2767.46456739	Eh
Two Electron Energy	1117.52074855	Eh
Potential Energy	-1710.73572526	Eh
Kinetic Energy	852.71568502	Eh
Virial Ratio	2.00622054

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.50711	-13.04435	1.46276
y	3.58646	-3.62383	-0.03737
z	-6.26003	6.92291	0.66288
μ [Debye]			4.08310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02004024	Eh
Dispersion correction	-0.00952812	Eh
Final Single Point Energy	-857.94765228	Eh
CPCM Dielectric	-0.07215446	Eh
Nuclear Repulsion	791.9237786	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF119_orca
O	1.091100	1.753867	-0.930219
H	1.500165	1.798202	0.017621
H	1.665239	1.112762	-1.516151
H	2.137971	0.941843	1.695508
O	-0.303571	2.533721	2.701465
H	-0.942971	1.897085	2.355364
O	-1.137033	0.594982	-0.618265
H	0.172722	1.315438	-0.813930
H	-0.201486	2.290070	3.627361
H	-1.898294	1.081935	-0.950813
O	1.970413	1.854768	1.436531
H	1.157840	2.113054	1.940576
O	-0.884599	-2.809906	-2.260568
H	-1.460591	-2.379945	-1.618176
H	-0.938167	-3.743353	-2.034244
O	2.403107	0.155407	-2.347333
H	3.340306	0.236062	-2.137457
H	2.123724	-0.728200	-1.978319
O	1.564247	-2.093760	-1.248839
H	0.717529	-2.355827	-1.671459
H	1.291516	-1.770110	-0.383292
B	-1.446490	-0.262473	0.510701
F	-2.332356	-1.286732	0.133591
F	-0.247499	-0.821019	0.972211
F	-2.051891	0.448064	1.574505

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	H8	1.024286
O1	H2	1.033296
O1	H3	1.041138
H4	O11	0.963627
O5	H6	0.966397
O5	H9	0.962845
O7	H10	0.962928
O7	B22	1.451054
O11	H12	0.990479
O13	H15	0.961985
O13	H14	0.964002
O16	H17	0.963792
O16	H18	0.997491
O19	H20	0.981946
O19	H21	0.963485
B22	F25	1.415292
B22	F23	1.405730
B22	F24	1.400908

Solvation input


CPCM Dielectric	-0.07227828Eh
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	-858.02008053	Eh
Nuclear Repulsion	791.82437385	Eh
Electronic Energy	-1649.84445438	Eh
One Electron Energy	-2767.27688360	Eh
Two Electron Energy	1117.43242922	Eh
Potential Energy	-1710.73956742	Eh
Kinetic Energy	852.71948688	Eh
Virial Ratio	2.00621610

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.56712	-13.08242	1.48470
y	3.49887	-3.56618	-0.06732
z	-6.20454	6.87954	0.67500
μ [Debye]			4.14905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02008053	Eh
Dispersion correction	-0.00951481	Eh
Final Single Point Energy	-857.94766667	Eh
CPCM Dielectric	-0.07227828	Eh
Nuclear Repulsion	791.82437385	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF119_orca
O	1.086483	1.754614	-0.945911
H	1.489521	1.828197	0.003689
H	1.658438	1.099159	-1.514310
H	2.220292	1.029246	1.682914
O	-0.304634	2.462062	2.741337
H	-0.934492	1.829873	2.368644
O	-1.167338	0.659121	-0.624588
H	0.159507	1.334144	-0.826652
H	-0.185271	2.164914	3.652314
H	-1.926375	1.151171	-0.954077
O	1.970251	1.927233	1.414326
H	1.150816	2.126898	1.939874
O	-0.858309	-2.839983	-2.248394
H	-1.445548	-2.392545	-1.627809
H	-0.918108	-3.766088	-2.000258
O	2.394262	0.127250	-2.342510
H	3.331146	0.214094	-2.133387
H	2.118731	-0.754321	-1.964951
O	1.576729	-2.126015	-1.229718
H	0.731369	-2.390320	-1.653792
H	1.304877	-1.796218	-0.366633
B	-1.469374	-0.220871	0.486909
F	-2.357950	-1.233931	0.102207
F	-0.266380	-0.783764	0.928243
F	-2.067221	0.472105	1.569844

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	H8	1.024843
O1	H2	1.034212
O1	H3	1.039149
H4	O11	0.970073
O5	H6	0.967101
O5	H9	0.965621
O7	H10	0.962711
O7	B22	1.449496
O11	H12	0.993751
O13	H15	0.960634
O13	H14	0.964456
O16	H17	0.963860
O16	H18	0.997815
O19	H20	0.982003
O19	H21	0.963112
B22	F25	1.417880
B22	F23	1.401376
B22	F24	1.399578

Solvation input


CPCM Dielectric	-0.07259880Eh
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	-858.02000285	Eh
Nuclear Repulsion	791.00621533	Eh
Electronic Energy	-1649.02621818	Eh
One Electron Energy	-2765.69555931	Eh
Two Electron Energy	1116.66934112	Eh
Potential Energy	-1710.72609909	Eh
Kinetic Energy	852.70609624	Eh
Virial Ratio	2.00623181

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.79331	-13.23710	1.55621
y	3.13410	-3.31035	-0.17625
z	-5.98368	6.68151	0.69783
μ [Debye]			4.35815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02000285	Eh
Dispersion correction	-0.00945752	Eh
Final Single Point Energy	-857.94746517	Eh
CPCM Dielectric	-0.0725988	Eh
Nuclear Repulsion	791.00621533	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF119_orca
O	1.088596	1.757305	-0.939717
H	1.495285	1.816798	0.007964
H	1.660041	1.107625	-1.516323
H	2.176348	0.989432	1.683994
O	-0.298733	2.489039	2.725843
H	-0.935863	1.857901	2.365106
O	-1.154805	0.632583	-0.621956
H	0.165668	1.330046	-0.821546
H	-0.188545	2.216809	3.642728
H	-1.914519	1.122450	-0.953284
O	1.971216	1.894634	1.423315
H	1.156952	2.123694	1.938414
O	-0.870607	-2.829816	-2.254158
H	-1.450775	-2.386654	-1.624533
H	-0.928703	-3.758874	-2.011840
O	2.397504	0.140771	-2.343349
H	3.334290	0.225994	-2.133162
H	2.121592	-0.741096	-1.969530
O	1.570774	-2.113692	-1.235126
H	0.724550	-2.376321	-1.658616
H	1.299535	-1.787913	-0.370206
B	-1.460313	-0.238836	0.495482
F	-2.342384	-1.260862	0.110866
F	-0.258525	-0.795823	0.949422
F	-2.067334	0.460795	1.567168

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	H8	1.023870
O1	H2	1.032974
O1	H3	1.039763
H4	O11	0.964066
O5	H6	0.966644
O5	H9	0.962771
O7	H10	0.962763
O7	B22	1.449612
O11	H12	0.990364
O13	H15	0.961895
O13	H14	0.964062
O16	H17	0.963851
O16	H18	0.996774
O19	H20	0.982045
O19	H21	0.963218
B22	F25	1.416499
B22	F23	1.403751
B22	F24	1.400211

Solvation input


CPCM Dielectric	-0.07240542Eh
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	-858.02008839	Eh
Nuclear Repulsion	791.36293010	Eh
Electronic Energy	-1649.38301849	Eh
One Electron Energy	-2766.37836789	Eh
Two Electron Energy	1116.99534939	Eh
Potential Energy	-1710.75197765	Eh
Kinetic Energy	852.73188926	Eh
Virial Ratio	2.00620148

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.69804	-13.17479	1.52325
y	3.30144	-3.41105	-0.10962
z	-6.06160	6.75063	0.68903
μ [Debye]			4.25860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02008839	Eh
Dispersion correction	-0.00948177	Eh
Final Single Point Energy	-857.94765119	Eh
CPCM Dielectric	-0.07240542	Eh
Nuclear Repulsion	791.3629301	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF119_orca
O	1.087545	1.761257	-0.944020
H	1.494243	1.823689	0.003163
H	1.657064	1.108020	-1.517815
H	2.188488	1.003537	1.676537
O	-0.295454	2.473662	2.736107
H	-0.934763	1.847723	2.369404
O	-1.160072	0.644778	-0.624302
H	0.163165	1.338039	-0.825176
H	-0.179933	2.188243	3.648733
H	-1.919377	1.135769	-0.954780
O	1.971442	1.906597	1.418027
H	1.156214	2.124591	1.936832
O	-0.866248	-2.838161	-2.251662
H	-1.447949	-2.388425	-1.627926
H	-0.927486	-3.765635	-2.001939
O	2.395541	0.136992	-2.340605
H	3.332213	0.223738	-2.130565
H	2.121288	-0.744064	-1.965352
O	1.573250	-2.119957	-1.228447
H	0.727459	-2.383858	-1.652270
H	1.301487	-1.794826	-0.363493
B	-1.464996	-0.230681	0.489711
F	-2.342965	-1.254808	0.100288
F	-0.262349	-0.785175	0.944747
F	-2.076443	0.464960	1.561978

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	H8	1.023580
O1	H2	1.032694
O1	H3	1.039380
H4	O11	0.964082
O5	H6	0.966947
O5	H9	0.963169
O7	H10	0.962721
O7	B22	1.449287
O11	H12	0.990594
O13	H15	0.962455
O13	H14	0.964202
O16	H17	0.963844
O16	H18	0.996137
O19	H20	0.982157
O19	H21	0.963177
B22	F25	1.416877
B22	F23	1.404036
B22	F24	1.400315

Solvation input


CPCM Dielectric	-0.07247016Eh
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	-858.02005510	Eh
Nuclear Repulsion	791.08446494	Eh
Electronic Energy	-1649.10452004	Eh
One Electron Energy	-2765.82741639	Eh
Two Electron Energy	1116.72289635	Eh
Potential Energy	-1710.74633334	Eh
Kinetic Energy	852.72627824	Eh
Virial Ratio	2.00620806

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.74229	-13.20424	1.53805
y	3.23541	-3.35355	-0.11814
z	-6.00942	6.70083	0.69141
μ [Debye]			4.29676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0200551	Eh
Dispersion correction	-0.00946898	Eh
Final Single Point Energy	-857.94765944	Eh
CPCM Dielectric	-0.07247016	Eh
Nuclear Repulsion	791.08446494	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF119_orca
O	1.087545	1.761257	-0.944020
H	1.494243	1.823689	0.003163
H	1.657064	1.108020	-1.517815
H	2.188488	1.003537	1.676537
O	-0.295454	2.473662	2.736107
H	-0.934763	1.847723	2.369404
O	-1.160072	0.644778	-0.624302
H	0.163165	1.338039	-0.825176
H	-0.179933	2.188243	3.648733
H	-1.919377	1.135769	-0.954780
O	1.971442	1.906597	1.418027
H	1.156214	2.124591	1.936832
O	-0.866248	-2.838161	-2.251662
H	-1.447949	-2.388425	-1.627926
H	-0.927486	-3.765635	-2.001939
O	2.395541	0.136992	-2.340605
H	3.332213	0.223738	-2.130565
H	2.121288	-0.744064	-1.965352
O	1.573250	-2.119957	-1.228447
H	0.727459	-2.383858	-1.652270
H	1.301487	-1.794826	-0.363493
B	-1.464996	-0.230681	0.489711
F	-2.342965	-1.254808	0.100288
F	-0.262349	-0.785175	0.944747
F	-2.076443	0.464960	1.561978

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	H8	1.023580
O1	H2	1.032694
O1	H3	1.039380
H4	O11	0.964082
O5	H6	0.966947
O5	H9	0.963169
O7	H10	0.962721
O7	B22	1.449287
O11	H12	0.990594
O13	H15	0.962455
O13	H14	0.964202
O16	H17	0.963844
O16	H18	0.996137
O19	H20	0.982157
O19	H21	0.963177
B22	F25	1.416877
B22	F23	1.404036
B22	F24	1.400315

Solvation input


CPCM Dielectric	-0.07246883Eh
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	-858.02002540	Eh
Nuclear Repulsion	791.08446494	Eh
Electronic Energy	-1649.10449034	Eh
One Electron Energy	-2765.82586103	Eh
Two Electron Energy	1116.72137069	Eh
Potential Energy	-1710.74442284	Eh
Kinetic Energy	852.72439744	Eh
Virial Ratio	2.00621025

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.74229	-13.20406	1.53823
y	3.23541	-3.35346	-0.11806
z	-6.00942	6.70086	0.69143
μ [Debye]			4.29719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0200254	Eh
Dispersion correction	-0.00946898	Eh
Final Single Point Energy	-857.94762974	Eh
CPCM Dielectric	-0.07246883	Eh
Nuclear Repulsion	791.08446494	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF119_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496329
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 )
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

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