/7H2O/7H2O-BF3/water CONF76

Title:	/7H2O/7H2O-BF3/water CONF76_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496489
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 CONF76_orca
O	1.253076	1.604186	-0.790200
H	1.432694	1.771947	0.219333
H	1.940747	0.915740	-1.153349
H	0.768453	2.332713	2.017273
O	-0.752209	2.819164	2.542364
H	-0.969164	3.637558	2.083355
O	-0.983795	0.351796	-0.925709
H	0.346123	1.151160	-0.851769
H	-1.295987	2.147631	2.108027
H	-1.634810	0.843064	-1.440202
O	1.635313	2.006938	1.659770
H	1.744756	1.130308	2.046905
O	0.559532	-3.406509	-0.161156
H	0.234949	-2.674203	0.374356
H	-0.221437	-3.940589	-0.327348
O	2.823589	-0.138897	-1.690575
H	3.237842	0.192097	-2.496331
H	2.185029	-0.837457	-1.994754
O	0.965846	-1.904326	-2.436923
H	0.195738	-1.322856	-2.405170
H	0.844159	-2.496325	-1.663704
B	-1.535842	-0.234906	0.287478
F	-2.530109	-1.173641	0.024170
F	-0.469374	-0.859294	0.969187
F	-2.098390	0.758486	1.129701

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	1.015671
O1	H3	1.038618
O1	H2	1.039020
H4	O11	0.992665
O5	H6	0.963082
O5	H9	0.967109
O7	H10	0.964297
O7	B22	1.456296
O11	H12	0.964537
O13	H15	0.960611
O13	H14	0.963535
O16	H18	0.994118
O16	H17	0.964575
O19	H21	0.981396
O19	H20	0.965496
B22	F24	1.411362
B22	F23	1.392523
B22	F25	1.418671

Solvation input


CPCM Dielectric	-0.07181490Eh
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	-858.02063296	Eh
Nuclear Repulsion	789.13256998	Eh
Electronic Energy	-1647.15320294	Eh
One Electron Energy	-2761.65477047	Eh
Two Electron Energy	1114.50156752	Eh
Potential Energy	-1710.72719751	Eh
Kinetic Energy	852.70656454	Eh
Virial Ratio	2.00623200

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.05867	-14.39458	0.66409
y	4.18081	-2.56482	1.61600
z	-6.03415	4.49801	-1.53615
μ [Debye]			5.91327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02063296	Eh
Dispersion correction	-0.00945387	Eh
Final Single Point Energy	-857.94760027	Eh
CPCM Dielectric	-0.0718149	Eh
Nuclear Repulsion	789.13256998	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF76_orca
O	1.250089	1.598236	-0.790067
H	1.430871	1.768315	0.218685
H	1.939233	0.910587	-1.152293
H	0.771574	2.335613	2.014953
O	-0.750731	2.819494	2.543161
H	-0.964552	3.635151	2.078115
O	-0.986232	0.349459	-0.925004
H	0.342070	1.145807	-0.851181
H	-1.295602	2.145730	2.111650
H	-1.639187	0.836399	-1.439949
O	1.636084	2.004581	1.657890
H	1.746018	1.131053	2.051655
O	0.559552	-3.404040	-0.161433
H	0.234700	-2.664864	0.367294
H	-0.225322	-3.934061	-0.332614
O	2.825233	-0.139747	-1.691706
H	3.236096	0.195634	-2.496432
H	2.187922	-0.838991	-1.996195
O	0.968836	-1.904381	-2.434553
H	0.202811	-1.320019	-2.407340
H	0.844889	-2.489552	-1.656735
B	-1.534674	-0.234092	0.288647
F	-2.528050	-1.175149	0.023443
F	-0.473089	-0.856193	0.976974
F	-2.101796	0.758801	1.127752

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	1.016329
O1	H3	1.038744
O1	H2	1.038841
H4	O11	0.992196
O5	H6	0.962956
O5	H9	0.968010
O7	H10	0.963654
O7	B22	1.454053
O11	H12	0.964462
O13	H15	0.962420
O13	H14	0.965123
O16	H18	0.993892
O16	H17	0.963780
O19	H21	0.981218
O19	H20	0.963854
B22	F24	1.409882
B22	F23	1.393814
B22	F25	1.418295

Solvation input


CPCM Dielectric	-0.07202337Eh
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	-858.02075051	Eh
Nuclear Repulsion	789.34552624	Eh
Electronic Energy	-1647.36627675	Eh
One Electron Energy	-2762.05571768	Eh
Two Electron Energy	1114.68944093	Eh
Potential Energy	-1710.73274304	Eh
Kinetic Energy	852.71199253	Eh
Virial Ratio	2.00622573

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.06765	-14.39640	0.67125
y	4.18839	-2.55668	1.63171
z	-6.05205	4.50645	-1.54560
μ [Debye]			5.96210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02075051	Eh
Dispersion correction	-0.00946166	Eh
Final Single Point Energy	-857.94766077	Eh
CPCM Dielectric	-0.07202337	Eh
Nuclear Repulsion	789.34552624	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF76_orca
O	1.244708	1.590857	-0.788866
H	1.427680	1.757941	0.219820
H	1.936181	0.907436	-1.155001
H	0.773804	2.333425	2.015056
O	-0.749065	2.820677	2.543089
H	-0.959775	3.634481	2.073461
O	-0.990186	0.345424	-0.924935
H	0.336089	1.138014	-0.851562
H	-1.294299	2.145948	2.112810
H	-1.645494	0.828675	-1.439693
O	1.637209	2.003011	1.656329
H	1.752682	1.132595	2.055077
O	0.557410	-3.393359	-0.164378
H	0.232887	-2.655272	0.367305
H	-0.228673	-3.922783	-0.336695
O	2.828127	-0.139019	-1.690925
H	3.236795	0.198219	-2.495535
H	2.192749	-0.840614	-1.994040
O	0.974142	-1.901327	-2.432884
H	0.209288	-1.316612	-2.409474
H	0.846524	-2.486243	-1.655334
B	-1.534961	-0.234498	0.289441
F	-2.528171	-1.178669	0.025295
F	-0.475325	-0.853672	0.980033
F	-2.103567	0.759118	1.126315

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	1.017146
O1	H3	1.038872
O1	H2	1.038674
H4	O11	0.991628
O5	H6	0.962926
O5	H9	0.968338
O7	H10	0.963294
O7	B22	1.451826
O11	H12	0.964343
O13	H15	0.963281
O13	H14	0.965802
O16	H18	0.993891
O16	H17	0.963398
O19	H21	0.981324
O19	H20	0.963038
B22	F24	1.408234
B22	F23	1.395600
B22	F25	1.418077

Solvation input


CPCM Dielectric	-0.07199918Eh
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	-858.02091921	Eh
Nuclear Repulsion	789.75668731	Eh
Electronic Energy	-1647.77760653	Eh
One Electron Energy	-2762.87538264	Eh
Two Electron Energy	1115.09777611	Eh
Potential Energy	-1710.74180224	Eh
Kinetic Energy	852.72088303	Eh
Virial Ratio	2.00621544

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.08052	-14.40276	0.67775
y	4.18669	-2.56577	1.62093
z	-6.06196	4.51474	-1.54721
μ [Debye]			5.95053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02091921	Eh
Dispersion correction	-0.00947182	Eh
Final Single Point Energy	-857.94771335	Eh
CPCM Dielectric	-0.07199918	Eh
Nuclear Repulsion	789.75668731	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF76_orca
O	1.235866	1.573970	-0.788800
H	1.419546	1.756737	0.217135
H	1.932442	0.890290	-1.144669
H	0.780630	2.330102	2.015338
O	-0.744259	2.822041	2.542488
H	-0.951946	3.632781	2.066210
O	-0.997812	0.336312	-0.924238
H	0.325680	1.120724	-0.849053
H	-1.290304	2.145932	2.115470
H	-1.656356	0.813901	-1.439915
O	1.640982	1.997270	1.653298
H	1.759945	1.129536	2.056349
O	0.553187	-3.372566	-0.164632
H	0.228028	-2.630917	0.362336
H	-0.235827	-3.895875	-0.344012
O	2.834769	-0.140508	-1.692045
H	3.239487	0.208631	-2.493631
H	2.200347	-0.841066	-2.000811
O	0.985158	-1.900128	-2.431207
H	0.223276	-1.311544	-2.415186
H	0.853867	-2.477942	-1.647823
B	-1.538704	-0.236819	0.291762
F	-2.532185	-1.186220	0.031556
F	-0.480384	-0.850502	0.984578
F	-2.108640	0.759590	1.124192

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	1.018578
O1	H3	1.038884
O1	H2	1.038772
H4	O11	0.990987
O5	H6	0.962951
O5	H9	0.968314
O7	H10	0.963169
O7	B22	1.449034
O11	H12	0.964139
O13	H15	0.963625
O13	H14	0.966161
O16	H18	0.994288
O16	H17	0.963449
O19	H21	0.982241
O19	H20	0.962887
B22	F24	1.405931
B22	F23	1.398597
B22	F25	1.417955

Solvation input


CPCM Dielectric	-0.07210988Eh
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	-858.02116172	Eh
Nuclear Repulsion	790.33110472	Eh
Electronic Energy	-1648.35226644	Eh
One Electron Energy	-2763.98969086	Eh
Two Electron Energy	1115.63742442	Eh
Potential Energy	-1710.74586790	Eh
Kinetic Energy	852.72470619	Eh
Virial Ratio	2.00621121

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.11856	-14.43956	0.67900
y	4.21907	-2.57745	1.64163
z	-6.08676	4.53724	-1.54952
μ [Debye]			5.99185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02116172	Eh
Dispersion correction	-0.00949094	Eh
Final Single Point Energy	-857.94774047	Eh
CPCM Dielectric	-0.07210988	Eh
Nuclear Repulsion	790.33110472	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF76_orca
O	1.231874	1.568936	-0.787378
H	1.417700	1.744628	0.219035
H	1.929740	0.890164	-1.149935
H	0.783371	2.329853	2.015055
O	-0.742286	2.822184	2.542712
H	-0.948871	3.631370	2.063222
O	-1.000602	0.331794	-0.924060
H	0.322007	1.114748	-0.850083
H	-1.288689	2.145380	2.117852
H	-1.659337	0.807524	-1.441646
O	1.643270	1.995918	1.652895
H	1.763652	1.130081	2.059726
O	0.551450	-3.364719	-0.162960
H	0.226825	-2.619980	0.359625
H	-0.239170	-3.883474	-0.346233
O	2.836890	-0.139367	-1.691394
H	3.241010	0.211590	-2.492667
H	2.204447	-0.842031	-2.000982
O	0.990854	-1.900716	-2.432149
H	0.229642	-1.310201	-2.421547
H	0.856043	-2.474289	-1.645494
B	-1.541939	-0.238102	0.293630
F	-2.535322	-1.189009	0.036618
F	-0.483019	-0.849201	0.988027
F	-2.112732	0.760642	1.122814

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	1.018860
O1	H3	1.038844
O1	H2	1.038396
H4	O11	0.991009
O5	H6	0.963001
O5	H9	0.968053
O7	H10	0.963403
O7	B22	1.449343
O11	H12	0.964198
O13	H15	0.963211
O13	H14	0.965978
O16	H18	0.994769
O16	H17	0.963599
O19	H21	0.982846
O19	H20	0.963465
B22	F24	1.406037
B22	F23	1.398960
B22	F25	1.418041

Solvation input


CPCM Dielectric	-0.07224318Eh
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	-858.02120533	Eh
Nuclear Repulsion	790.35376563	Eh
Electronic Energy	-1648.37497095	Eh
One Electron Energy	-2764.02231916	Eh
Two Electron Energy	1115.64734820	Eh
Potential Energy	-1710.74194217	Eh
Kinetic Energy	852.72073685	Eh
Virial Ratio	2.00621595

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.14695	-14.46631	0.68065
y	4.22703	-2.58286	1.64416
z	-6.11525	4.54941	-1.56584
μ [Debye]			6.02487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02120533	Eh
Dispersion correction	-0.00949394	Eh
Final Single Point Energy	-857.9477696	Eh
CPCM Dielectric	-0.07224318	Eh
Nuclear Repulsion	790.35376563	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF76_orca
O	1.230748	1.568145	-0.786916
H	1.417153	1.741264	0.219519
H	1.929110	0.891448	-1.152135
H	0.783581	2.326910	2.017037
O	-0.741428	2.821534	2.543497
H	-0.946423	3.630481	2.062953
O	-1.001177	0.327731	-0.924184
H	0.322040	1.112369	-0.849793
H	-1.288427	2.145351	2.119150
H	-1.657568	0.803801	-1.444912
O	1.644155	1.995614	1.653379
H	1.766896	1.129787	2.059758
O	0.550018	-3.358128	-0.162328
H	0.227470	-2.614708	0.362612
H	-0.240224	-3.876739	-0.343650
O	2.838519	-0.137544	-1.691278
H	3.239475	0.212804	-2.494544
H	2.208363	-0.843995	-1.998016
O	0.994941	-1.900827	-2.436702
H	0.232131	-1.311719	-2.428084
H	0.857542	-2.475082	-1.651018
B	-1.546474	-0.239153	0.295606
F	-2.539307	-1.189349	0.041447
F	-0.486420	-0.848981	0.992651
F	-2.117888	0.762713	1.120632

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	1.018546
O1	H3	1.038756
O1	H2	1.038089
H4	O11	0.991258
O5	H6	0.962985
O5	H9	0.967730
O7	H10	0.963665
O7	B22	1.451411
O11	H12	0.964295
O13	H15	0.962454
O13	H14	0.965543
O16	H18	0.995117
O16	H17	0.963715
O19	H21	0.982826
O19	H20	0.963847
B22	F24	1.407649
B22	F23	1.397565
B22	F25	1.418068

Solvation input


CPCM Dielectric	-0.07221604Eh
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	-858.02113997	Eh
Nuclear Repulsion	790.10434924	Eh
Electronic Energy	-1648.12548920	Eh
One Electron Energy	-2763.52879992	Eh
Two Electron Energy	1115.40331071	Eh
Potential Energy	-1710.73772749	Eh
Kinetic Energy	852.71658752	Eh
Virial Ratio	2.00622077

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.18430	-14.49871	0.68558
y	4.21976	-2.58666	1.63310
z	-6.13600	4.56506	-1.57094
μ [Debye]			6.01763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02113997	Eh
Dispersion correction	-0.00948828	Eh
Final Single Point Energy	-857.94778248	Eh
CPCM Dielectric	-0.07221604	Eh
Nuclear Repulsion	790.10434924	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF76_orca
O	1.230748	1.568145	-0.786916
H	1.417153	1.741264	0.219519
H	1.929110	0.891448	-1.152135
H	0.783581	2.326910	2.017037
O	-0.741428	2.821534	2.543497
H	-0.946423	3.630481	2.062953
O	-1.001177	0.327731	-0.924184
H	0.322040	1.112369	-0.849793
H	-1.288427	2.145351	2.119150
H	-1.657568	0.803801	-1.444912
O	1.644155	1.995614	1.653379
H	1.766896	1.129787	2.059758
O	0.550018	-3.358128	-0.162328
H	0.227470	-2.614708	0.362612
H	-0.240224	-3.876739	-0.343650
O	2.838519	-0.137544	-1.691278
H	3.239475	0.212804	-2.494544
H	2.208363	-0.843995	-1.998016
O	0.994941	-1.900827	-2.436702
H	0.232131	-1.311719	-2.428084
H	0.857542	-2.475082	-1.651018
B	-1.546474	-0.239153	0.295606
F	-2.539307	-1.189349	0.041447
F	-0.486420	-0.848981	0.992651
F	-2.117888	0.762713	1.120632

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	1.018546
O1	H3	1.038756
O1	H2	1.038089
H4	O11	0.991258
O5	H6	0.962985
O5	H9	0.967730
O7	H10	0.963665
O7	B22	1.451411
O11	H12	0.964295
O13	H15	0.962454
O13	H14	0.965543
O16	H18	0.995117
O16	H17	0.963715
O19	H21	0.982826
O19	H20	0.963847
B22	F24	1.407649
B22	F23	1.397565
B22	F25	1.418068

Solvation input


CPCM Dielectric	-0.07219905Eh
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	-858.02113548	Eh
Nuclear Repulsion	790.10434924	Eh
Electronic Energy	-1648.12548472	Eh
One Electron Energy	-2763.52929788	Eh
Two Electron Energy	1115.40381316	Eh
Potential Energy	-1710.73759660	Eh
Kinetic Energy	852.71646111	Eh
Virial Ratio	2.00622091

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.18430	-14.49978	0.68452
y	4.21976	-2.58610	1.63366
z	-6.13600	4.56529	-1.57071
μ [Debye]			6.01743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02113548	Eh
Dispersion correction	-0.00948828	Eh
Final Single Point Energy	-857.947778	Eh
CPCM Dielectric	-0.07219905	Eh
Nuclear Repulsion	790.10434924	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