/7H2O/7H2O-BF3/water CONF153

Title:	/7H2O/7H2O-BF3/water CONF153_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496377
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 CONF153_orca
O	0.747750	1.983227	-0.678960
H	1.114559	2.323951	0.237188
H	1.393152	1.261570	-1.047422
H	1.122273	3.551245	1.800527
O	1.087081	0.808458	3.232313
H	1.598930	0.052488	2.928426
O	-1.382689	0.626875	-0.302364
H	-0.127937	1.493836	-0.504568
H	0.181442	0.595890	2.968199
H	-2.168830	1.174693	-0.202705
O	1.640794	2.792769	1.514569
H	1.457454	2.080616	2.177094
O	-0.869804	-2.907772	-2.198976
H	-1.653297	-2.968040	-2.753552
H	-1.194208	-2.548050	-1.368242
O	2.240901	0.138577	-1.532827
H	1.718060	-0.318867	-2.244166
H	2.235580	-0.485485	-0.796060
O	0.816415	-1.092120	-3.411350
H	0.220563	-1.729606	-2.962901
H	1.461590	-1.637708	-3.871154
B	-1.313086	-0.440711	0.682606
F	-0.057384	-1.051577	0.570733
F	-1.468774	0.053505	2.003335
F	-2.312014	-1.402300	0.470297

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	1.035904
O1	H2	1.044016
O1	H8	1.018206
H4	O11	0.962248
O5	H6	0.962199
O5	H9	0.967018
O7	B22	1.454218
O7	H10	0.963356
O11	H12	0.989805
O13	H15	0.961643
O13	H14	0.961794
O16	H18	0.965561
O16	H17	0.994294
O19	H21	0.961944
O19	H20	0.981088
B22	F24	1.418737
B22	F23	1.400878
B22	F25	1.402707

Solvation input


CPCM Dielectric	-0.07231260Eh
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	-858.01661526	Eh
Nuclear Repulsion	783.29809238	Eh
Electronic Energy	-1641.31470764	Eh
One Electron Energy	-2750.65372681	Eh
Two Electron Energy	1109.33901917	Eh
Potential Energy	-1710.73859414	Eh
Kinetic Energy	852.72197888	Eh
Virial Ratio	2.00620910

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.07747	-11.51737	0.56010
y	5.75781	-5.11037	0.64744
z	-8.95225	8.13823	-0.81403
μ [Debye]			3.00270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01661526	Eh
Dispersion correction	-0.009155	Eh
Final Single Point Energy	-857.94612701	Eh
CPCM Dielectric	-0.0723126	Eh
Nuclear Repulsion	783.29809238	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF153_orca
O	0.747304	1.982285	-0.679682
H	1.114230	2.327289	0.233132
H	1.392370	1.256633	-1.040694
H	1.120705	3.548846	1.799744
O	1.079745	0.808326	3.228195
H	1.603195	0.058553	2.925088
O	-1.381954	0.628035	-0.294692
H	-0.131207	1.496517	-0.503368
H	0.178855	0.585511	2.957504
H	-2.170015	1.174051	-0.201378
O	1.641935	2.790857	1.512657
H	1.457990	2.078137	2.174850
O	-0.865039	-2.904278	-2.198624
H	-1.647231	-2.953573	-2.757232
H	-1.190911	-2.550392	-1.365308
O	2.240077	0.140523	-1.535655
H	1.717066	-0.320948	-2.244368
H	2.252664	-0.485914	-0.802201
O	0.822638	-1.094397	-3.411654
H	0.217943	-1.725050	-2.965686
H	1.457152	-1.649328	-3.876075
B	-1.316327	-0.439435	0.690210
F	-0.061347	-1.050084	0.584198
F	-1.477594	0.056081	2.009580
F	-2.313721	-1.402797	0.471467

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	1.035862
O1	H2	1.042541
O1	H8	1.019234
H4	O11	0.963663
O5	H6	0.963345
O5	H9	0.966707
O7	B22	1.453902
O7	H10	0.963266
O11	H12	0.990104
O13	H15	0.962208
O13	H14	0.962443
O16	H18	0.964643
O16	H17	0.994369
O19	H21	0.962415
O19	H20	0.980952
B22	F24	1.418549
B22	F23	1.399681
B22	F25	1.403820

Solvation input


CPCM Dielectric	-0.07234353Eh
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	-858.01672632	Eh
Nuclear Repulsion	783.25952843	Eh
Electronic Energy	-1641.27625475	Eh
One Electron Energy	-2750.58942098	Eh
Two Electron Energy	1109.31316623	Eh
Potential Energy	-1710.73908869	Eh
Kinetic Energy	852.72236237	Eh
Virial Ratio	2.00620878

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.11749	-11.54841	0.56908
y	5.74290	-5.11087	0.63203
z	-9.02351	8.18033	-0.84318
μ [Debye]			3.04409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01672632	Eh
Dispersion correction	-0.00915198	Eh
Final Single Point Energy	-857.94622673	Eh
CPCM Dielectric	-0.07234353	Eh
Nuclear Repulsion	783.25952843	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF153_orca
O	0.742870	1.978537	-0.679802
H	1.113761	2.318958	0.230528
H	1.383863	1.249698	-1.043416
H	1.122552	3.546268	1.793116
O	1.066929	0.806294	3.218573
H	1.607625	0.066723	2.917202
O	-1.383609	0.629775	-0.280638
H	-0.138920	1.496912	-0.500359
H	0.172876	0.569090	2.936485
H	-2.175002	1.172465	-0.197056
O	1.646227	2.786961	1.509959
H	1.452312	2.076490	2.172495
O	-0.859481	-2.894692	-2.199246
H	-1.638853	-2.921595	-2.764861
H	-1.186421	-2.548867	-1.362304
O	2.239309	0.145107	-1.540045
H	1.721034	-0.326489	-2.246638
H	2.283104	-0.485077	-0.811164
O	0.832866	-1.099248	-3.411572
H	0.225162	-1.725446	-2.963522
H	1.453707	-1.662793	-3.885309
B	-1.320824	-0.436381	0.705422
F	-0.066782	-1.046060	0.607030
F	-1.489057	0.061195	2.023001
F	-2.316683	-1.402737	0.481397

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	1.036481
O1	H2	1.040263
O1	H8	1.020645
H4	O11	0.964863
O5	H6	0.964439
O5	H9	0.967042
O7	B22	1.453597
O7	H10	0.963224
O11	H12	0.990619
O13	H15	0.962786
O13	H14	0.963361
O16	H18	0.964530
O16	H17	0.995131
O19	H21	0.963044
O19	H20	0.980906
B22	F24	1.418414
B22	F23	1.397859
B22	F25	1.405620

Solvation input


CPCM Dielectric	-0.07241183Eh
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	-858.01688170	Eh
Nuclear Repulsion	783.32590136	Eh
Electronic Energy	-1641.34278306	Eh
One Electron Energy	-2750.73142268	Eh
Two Electron Energy	1109.38863962	Eh
Potential Energy	-1710.73779763	Eh
Kinetic Energy	852.72091592	Eh
Virial Ratio	2.00621067

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.18159	-11.59168	0.58990
y	5.70816	-5.10882	0.59935
z	-9.17953	8.26629	-0.91324
μ [Debye]			3.15553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0168817	Eh
Dispersion correction	-0.00915214	Eh
Final Single Point Energy	-857.94629037	Eh
CPCM Dielectric	-0.07241183	Eh
Nuclear Repulsion	783.32590136	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF153_orca
O	0.738289	1.971641	-0.682071
H	1.113753	2.320866	0.221938
H	1.381032	1.241439	-1.042365
H	1.123215	3.543624	1.789942
O	1.055714	0.804195	3.210110
H	1.605556	0.070437	2.912126
O	-1.386628	0.629817	-0.269546
H	-0.141622	1.489163	-0.491704
H	0.165501	0.559619	2.920852
H	-2.179767	1.170712	-0.191284
O	1.647226	2.784489	1.507644
H	1.446990	2.073335	2.168134
O	-0.857820	-2.884616	-2.200646
H	-1.635469	-2.895003	-2.769239
H	-1.183008	-2.541588	-1.361971
O	2.240237	0.148490	-1.547233
H	1.724403	-0.328643	-2.252615
H	2.302908	-0.482972	-0.820951
O	0.841738	-1.104586	-3.413363
H	0.233724	-1.727914	-2.960789
H	1.457150	-1.672362	-3.888651
B	-1.323189	-0.434667	0.718109
F	-0.069433	-1.043168	0.621781
F	-1.492568	0.064770	2.035069
F	-2.319343	-1.402126	0.495704

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	1.037365
O1	H2	1.039309
O1	H8	1.021405
H4	O11	0.964658
O5	H6	0.964117
O5	H9	0.967454
O7	B22	1.453483
O7	H10	0.963204
O11	H12	0.991000
O13	H15	0.962700
O13	H14	0.963402
O16	H18	0.964447
O16	H17	0.995643
O19	H21	0.962808
O19	H20	0.981347
B22	F24	1.418630
B22	F23	1.396945
B22	F25	1.406330

Solvation input


CPCM Dielectric	-0.07239520Eh
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	-858.01703538	Eh
Nuclear Repulsion	783.46386367	Eh
Electronic Energy	-1641.48089905	Eh
One Electron Energy	-2750.99325011	Eh
Two Electron Energy	1109.51235106	Eh
Potential Energy	-1710.73880533	Eh
Kinetic Energy	852.72176995	Eh
Virial Ratio	2.00620984

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.22180	-11.61446	0.60734
y	5.69026	-5.11074	0.57952
z	-9.30057	8.34493	-0.95564
μ [Debye]			3.23314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01703538	Eh
Dispersion correction	-0.0091558	Eh
Final Single Point Energy	-857.94630215	Eh
CPCM Dielectric	-0.0723952	Eh
Nuclear Repulsion	783.46386367	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF153_orca
O	0.731289	1.959275	-0.684855
H	1.107927	2.306597	0.217305
H	1.375651	1.229436	-1.047986
H	1.124893	3.541020	1.782255
O	1.038110	0.801984	3.197959
H	1.598741	0.074812	2.906835
O	-1.392250	0.628943	-0.250837
H	-0.149873	1.478081	-0.492106
H	0.152740	0.549192	2.899047
H	-2.187495	1.167425	-0.178323
O	1.649101	2.781397	1.503815
H	1.440836	2.070795	2.162961
O	-0.857604	-2.866454	-2.204143
H	-1.634123	-2.851159	-2.773999
H	-1.176267	-2.526036	-1.362241
O	2.244037	0.154866	-1.559586
H	1.733539	-0.331889	-2.263413
H	2.332878	-0.477027	-0.836562
O	0.858433	-1.113250	-3.416646
H	0.245791	-1.729858	-2.958796
H	1.467862	-1.687995	-3.890294
B	-1.326185	-0.433409	0.738694
F	-0.072544	-1.039999	0.641427
F	-1.493079	0.068884	2.055706
F	-2.323771	-1.400951	0.522156

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	1.039101
O1	H2	1.037488
O1	H8	1.022324
H4	O11	0.964028
O5	H6	0.963244
O5	H9	0.968056
O7	B22	1.453316
O7	H10	0.963138
O11	H12	0.991364
O13	H15	0.962408
O13	H14	0.963302
O16	H18	0.964337
O16	H17	0.996449
O19	H21	0.962329
O19	H20	0.982427
B22	F24	1.419392
B22	F23	1.396076
B22	F25	1.406486

Solvation input


CPCM Dielectric	-0.07229892Eh
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	-858.01723875	Eh
Nuclear Repulsion	783.65507412	Eh
Electronic Energy	-1641.67231287	Eh
One Electron Energy	-2751.34820323	Eh
Two Electron Energy	1109.67589037	Eh
Potential Energy	-1710.74350528	Eh
Kinetic Energy	852.72626653	Eh
Virial Ratio	2.00620477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.26343	-11.64526	0.61817
y	5.66835	-5.12402	0.54433
z	-9.49849	8.46947	-1.02902
μ [Debye]			3.35028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01723875	Eh
Dispersion correction	-0.00916143	Eh
Final Single Point Energy	-857.94628597	Eh
CPCM Dielectric	-0.07229892	Eh
Nuclear Repulsion	783.65507412	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF153_orca
O	0.726878	1.951317	-0.687476
H	1.105907	2.301688	0.211852
H	1.374029	1.225051	-1.055890
H	1.126764	3.541042	1.777358
O	1.033097	0.802119	3.196128
H	1.591561	0.073195	2.908035
O	-1.396430	0.625746	-0.243363
H	-0.151825	1.467673	-0.489776
H	0.146927	0.551687	2.898021
H	-2.190436	1.165646	-0.169605
O	1.648159	2.779201	1.501072
H	1.436909	2.069731	2.160163
O	-0.861041	-2.855775	-2.207271
H	-1.639990	-2.832533	-2.771954
H	-1.171465	-2.513948	-1.363031
O	2.249326	0.159460	-1.567434
H	1.740940	-0.331723	-2.270112
H	2.345896	-0.471132	-0.845014
O	0.867365	-1.117302	-3.418821
H	0.251673	-1.731037	-2.960619
H	1.479543	-1.693031	-3.887084
B	-1.329337	-0.435930	0.746669
F	-0.076664	-1.044569	0.644915
F	-1.489383	0.068252	2.064757
F	-2.329741	-1.400283	0.536547

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	1.040190
O1	H2	1.036925
O1	H8	1.022309
H4	O11	0.963633
O5	H6	0.962398
O5	H9	0.967926
O7	B22	1.453211
O7	H10	0.963005
O11	H12	0.991148
O13	H15	0.962263
O13	H14	0.962377
O16	H18	0.963775
O16	H17	0.996731
O19	H21	0.962027
O19	H20	0.982699
B22	F24	1.420271
B22	F23	1.396419
B22	F25	1.405324

Solvation input


CPCM Dielectric	-0.07220489Eh
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	-858.01728118	Eh
Nuclear Repulsion	783.54219730	Eh
Electronic Energy	-1641.55947847	Eh
One Electron Energy	-2751.11126977	Eh
Two Electron Energy	1109.55179129	Eh
Potential Energy	-1710.75201365	Eh
Kinetic Energy	852.73473248	Eh
Virial Ratio	2.00619483

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.29432	-11.66643	0.62788
y	5.68961	-5.14716	0.54245
z	-9.56910	8.52063	-1.04846
μ [Debye]			3.39858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01728118	Eh
Dispersion correction	-0.00915808	Eh
Final Single Point Energy	-857.94629447	Eh
CPCM Dielectric	-0.07220489	Eh
Nuclear Repulsion	783.5421973	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF153_orca
O	0.726878	1.951317	-0.687476
H	1.105907	2.301688	0.211852
H	1.374029	1.225051	-1.055890
H	1.126764	3.541042	1.777358
O	1.033097	0.802119	3.196128
H	1.591561	0.073195	2.908035
O	-1.396430	0.625746	-0.243363
H	-0.151825	1.467673	-0.489776
H	0.146927	0.551687	2.898021
H	-2.190436	1.165646	-0.169605
O	1.648159	2.779201	1.501072
H	1.436909	2.069731	2.160163
O	-0.861041	-2.855775	-2.207271
H	-1.639990	-2.832533	-2.771954
H	-1.171465	-2.513948	-1.363031
O	2.249326	0.159460	-1.567434
H	1.740940	-0.331723	-2.270112
H	2.345896	-0.471132	-0.845014
O	0.867365	-1.117302	-3.418821
H	0.251673	-1.731037	-2.960619
H	1.479543	-1.693031	-3.887084
B	-1.329337	-0.435930	0.746669
F	-0.076664	-1.044569	0.644915
F	-1.489383	0.068252	2.064757
F	-2.329741	-1.400283	0.536547

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	1.040190
O1	H2	1.036925
O1	H8	1.022309
H4	O11	0.963633
O5	H6	0.962398
O5	H9	0.967926
O7	B22	1.453211
O7	H10	0.963005
O11	H12	0.991148
O13	H15	0.962263
O13	H14	0.962377
O16	H18	0.963775
O16	H17	0.996731
O19	H21	0.962027
O19	H20	0.982699
B22	F24	1.420271
B22	F23	1.396419
B22	F25	1.405324

Solvation input


CPCM Dielectric	-0.07220496Eh
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	-858.01724623	Eh
Nuclear Repulsion	783.54219730	Eh
Electronic Energy	-1641.55944352	Eh
One Electron Energy	-2751.10931243	Eh
Two Electron Energy	1109.54986891	Eh
Potential Energy	-1710.74966435	Eh
Kinetic Energy	852.73241813	Eh
Virial Ratio	2.00619752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.29432	-11.66673	0.62759
y	5.68961	-5.14764	0.54198
z	-9.56910	8.52042	-1.04868
μ [Debye]			3.39815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01724623	Eh
Dispersion correction	-0.00915808	Eh
Final Single Point Energy	-857.94625952	Eh
CPCM Dielectric	-0.07220496	Eh
Nuclear Repulsion	783.5421973	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