/15H2O/15-agua-BF3/water CONF526

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF526_orca
B	-0.484021	-0.448464	-1.537926
F	-1.096674	0.405952	-2.470262
F	0.139295	-1.500625	-2.233086
F	0.502009	0.292588	-0.858341
O	-1.434270	-1.030859	-0.598691
H	1.368150	3.579906	1.397760
H	2.450390	-2.491964	-0.334889
O	-0.475045	3.471360	-1.093348
H	-1.413826	3.237191	-0.949146
O	-0.107307	-2.402583	1.182670
H	0.138806	-1.723424	1.974976
H	-0.192772	2.885193	-1.802252
H	0.784696	-2.724802	0.758270
O	1.061983	2.748664	1.020915
H	0.500401	3.005023	0.250434
O	2.082381	-3.203494	0.227811
H	2.691326	-3.229397	1.005940
O	3.161131	-1.073786	-1.223805
H	3.942167	-1.308047	-1.735975
H	2.471810	-0.917642	-1.877711
O	-4.000622	-1.319149	-1.813092
H	-3.112176	-1.328778	-1.413315
H	-3.900821	-1.814392	-2.632337
O	0.486881	-0.899789	3.036516
H	0.045240	-0.011122	2.951826
H	1.453439	-0.717583	2.969052
O	3.738255	-3.071981	2.360354
H	3.599210	-2.116827	2.532577
H	3.274772	-3.514739	3.078234
O	3.136123	-0.434907	2.757405
H	3.537236	0.012058	3.509740
H	3.251129	0.175232	1.980047
O	-0.666869	1.476092	2.788677
H	-0.051789	1.954227	2.196406
H	-1.432261	1.262808	2.218513
O	-4.278131	1.287641	-2.614043
H	-4.197796	0.352516	-2.319555
H	-3.684179	1.351031	-3.368145
O	3.363628	1.145696	0.639264
H	2.548975	1.682427	0.665159
H	3.238915	0.497350	-0.072638
O	-2.656823	0.760389	1.034027
H	-2.893724	1.517734	0.444071
H	-3.490503	0.410024	1.364393
O	-3.119348	2.722303	-0.698192
H	-3.741973	3.397257	-0.408655
H	-1.858711	-0.355921	-0.018297
H	-3.565959	2.229520	-1.436330
H	-0.634756	-1.901760	0.481273

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.457505
B1	F2	1.405212
B1	F4	1.408279
B1	F3	1.406703
O5	H47	0.986179
H6	O14	0.962660
H7	O16	0.978947
O8	H9	0.978233
O8	H12	0.962193
O10	H49	1.010437
O10	H13	1.039043
O10	H11	1.072183
O14	H15	0.987287
O16	H17	0.988418
O18	H20	0.962880
O18	H19	0.962919
O21	H22	0.974295
O21	H23	0.962491
O24	H25	0.995966
O24	H26	0.985893
O27	H29	0.962394
O27	H28	0.980466
O30	H32	0.994878
O30	H31	0.962641
O33	H35	0.977958
O33	H34	0.978632
O36	H38	0.962012
O36	H37	0.983685
O39	H40	0.975915
O39	H41	0.970933
O42	H44	0.962767
O42	H43	0.988808
O45	H46	0.962838
O45	H48	0.993551

Solvation input


CPCM Dielectric	-0.11244689Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.35323878	Eh
Nuclear Repulsion	2097.93491550	Eh
Electronic Energy	-3566.28815428	Eh
One Electron Energy	-6218.73226007	Eh
Two Electron Energy	2652.44410580	Eh
Potential Energy	-2927.48816616	Eh
Kinetic Energy	1459.13492739	Eh
Virial Ratio	2.00631766

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.44138	-2.42821	0.01317
y	5.28600	-3.42565	1.86035
z	17.02709	-16.64267	0.38443
μ [Debye]			4.82865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35323878	Eh
Dispersion correction	-0.02281779	Eh
Final Single Point Energy	-1468.20904161	Eh
CPCM Dielectric	-0.11244689	Eh
Nuclear Repulsion	2097.9349155	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF526_orca
B	-0.486880	-0.450719	-1.538185
F	-1.101876	0.400311	-2.471726
F	0.140596	-1.501658	-2.230928
F	0.495436	0.294815	-0.859637
O	-1.436308	-1.033076	-0.599319
H	1.368710	3.580453	1.398052
H	2.448566	-2.489678	-0.334558
O	-0.474530	3.470491	-1.093588
H	-1.413784	3.238625	-0.949159
O	-0.108400	-2.402674	1.183224
H	0.140202	-1.722572	1.974126
H	-0.193833	2.884189	-1.803072
H	0.782169	-2.727888	0.758160
O	1.062733	2.749298	1.020928
H	0.501580	3.005939	0.250287
O	2.081647	-3.201914	0.227499
H	2.690811	-3.228110	1.005363
O	3.160592	-1.071508	-1.223711
H	3.943229	-1.307201	-1.733216
H	2.472964	-0.916487	-1.880027
O	-3.999614	-1.320100	-1.814083
H	-3.111399	-1.327513	-1.413921
H	-3.897784	-1.813864	-2.633752
O	0.486639	-0.899830	3.036560
H	0.045231	-0.010989	2.951821
H	1.453274	-0.717970	2.969275
O	3.737916	-3.071949	2.359446
H	3.599293	-2.116955	2.532558
H	3.275097	-3.515106	3.077476
O	3.136017	-0.435115	2.757296
H	3.537349	0.011359	3.509812
H	3.251367	0.175209	1.980140
O	-0.666224	1.476450	2.788315
H	-0.051302	1.954087	2.195660
H	-1.432169	1.262525	2.219197
O	-4.276737	1.287446	-2.613020
H	-4.195759	0.352129	-2.318856
H	-3.682488	1.351440	-3.367404
O	3.364992	1.146513	0.640151
H	2.549659	1.682094	0.665878
H	3.241015	0.498604	-0.072472
O	-2.656787	0.759995	1.034763
H	-2.891607	1.519420	0.446440
H	-3.491234	0.411586	1.365539
O	-3.118552	2.722268	-0.697749
H	-3.741585	3.397473	-0.409654
H	-1.860805	-0.358257	-0.018797
H	-3.564363	2.228926	-1.435958
H	-0.635099	-1.902387	0.481143

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.456716
B1	F2	1.404981
B1	F4	1.407549
B1	F3	1.406447
O5	H47	0.986197
H6	O14	0.962633
H7	O16	0.978682
O8	H9	0.978172
O8	H12	0.962241
O10	H49	1.010256
O10	H13	1.039017
O10	H11	1.072319
O14	H15	0.987241
O16	H17	0.988352
O18	H20	0.963127
O18	H19	0.963155
O21	H22	0.974223
O21	H23	0.962304
O24	H25	0.996022
O24	H26	0.985892
O27	H29	0.962370
O27	H28	0.980407
O30	H32	0.994873
O30	H31	0.962646
O33	H35	0.977922
O33	H34	0.978522
O36	H38	0.962456
O36	H37	0.983823
O39	H40	0.975847
O39	H41	0.971076
O42	H44	0.962862
O42	H43	0.988934
O45	H46	0.962845
O45	H48	0.993522

Solvation input


CPCM Dielectric	-0.11244734Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.35324773	Eh
Nuclear Repulsion	2098.01908089	Eh
Electronic Energy	-3566.37232862	Eh
One Electron Energy	-6218.90621148	Eh
Two Electron Energy	2652.53388286	Eh
Potential Energy	-2927.49167764	Eh
Kinetic Energy	1459.13842991	Eh
Virial Ratio	2.00631525

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.47876	-2.45189	0.02687
y	5.30418	-3.44066	1.86352
z	17.02918	-16.64340	0.38578
μ [Debye]			4.83760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35324773	Eh
Dispersion correction	-0.02281773	Eh
Final Single Point Energy	-1468.20901891	Eh
CPCM Dielectric	-0.11244734	Eh
Nuclear Repulsion	2098.01908089	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF526_orca
B	-0.493940	-0.455529	-1.538800
F	-1.111311	0.393757	-2.471896
F	0.135495	-1.504945	-2.231318
F	0.485883	0.292163	-0.861758
O	-1.442128	-1.037498	-0.600289
H	1.370169	3.581862	1.397814
H	2.448835	-2.488872	-0.335728
O	-0.473782	3.469594	-1.094692
H	-1.412906	3.238269	-0.949280
O	-0.109618	-2.403425	1.183409
H	0.132175	-1.724283	1.977900
H	-0.193532	2.882451	-1.803762
H	0.784032	-2.719168	0.758308
O	1.064477	2.750679	1.020581
H	0.502860	3.007507	0.250391
O	2.080368	-3.199319	0.226885
H	2.689623	-3.226717	1.004544
O	3.160819	-1.067554	-1.223162
H	3.944803	-1.302543	-1.731391
H	2.473983	-0.912761	-1.880879
O	-3.996626	-1.320234	-1.816819
H	-3.108716	-1.328257	-1.416082
H	-3.894430	-1.814156	-2.636090
O	0.485886	-0.899961	3.036405
H	0.045488	-0.010493	2.951834
H	1.452713	-0.719663	2.966896
O	3.737620	-3.072203	2.358060
H	3.599584	-2.117134	2.530920
H	3.274749	-3.514834	3.076326
O	3.135812	-0.435639	2.757027
H	3.536603	0.009944	3.510371
H	3.251908	0.175526	1.980657
O	-0.664576	1.477272	2.787564
H	-0.049138	1.954833	2.195641
H	-1.431202	1.263935	2.219274
O	-4.272679	1.287626	-2.611981
H	-4.191926	0.351866	-2.318441
H	-3.677301	1.351885	-3.366144
O	3.368767	1.147926	0.641892
H	2.554122	1.684440	0.666923
H	3.243510	0.500283	-0.071023
O	-2.656576	0.760451	1.037119
H	-2.892029	1.518356	0.446945
H	-3.490547	0.412067	1.369465
O	-3.116301	2.722252	-0.697042
H	-3.739375	3.397871	-0.409947
H	-1.863006	-0.362871	-0.016982
H	-3.562186	2.228603	-1.435021
H	-0.638514	-1.905239	0.481873

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.455524
B1	F2	1.404671
B1	F4	1.406230
B1	F3	1.406074
O5	H47	0.986158
H6	O14	0.962610
H7	O16	0.978282
O8	H9	0.978064
O8	H12	0.962319
O10	H49	1.009987
O10	H13	1.038756
O10	H11	1.072806
O14	H15	0.987202
O16	H17	0.988279
O18	H20	0.963481
O18	H19	0.963404
O21	H22	0.974186
O21	H23	0.962085
O24	H25	0.996120
O24	H26	0.985948
O27	H29	0.962329
O27	H28	0.980353
O30	H32	0.994862
O30	H31	0.962655
O33	H35	0.977845
O33	H34	0.978367
O36	H38	0.962998
O36	H37	0.984039
O39	H40	0.975767
O39	H41	0.971277
O42	H44	0.962981
O42	H43	0.989021
O45	H46	0.962863
O45	H48	0.993537

Solvation input


CPCM Dielectric	-0.11249944Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.35329615	Eh
Nuclear Repulsion	2098.07453339	Eh
Electronic Energy	-3566.42782954	Eh
One Electron Energy	-6219.01618925	Eh
Two Electron Energy	2652.58835971	Eh
Potential Energy	-2927.49823181	Eh
Kinetic Energy	1459.14493566	Eh
Virial Ratio	2.00631079

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.55618	-2.51007	0.04611
y	5.34815	-3.47885	1.86931
z	17.04291	-16.64482	0.39809
μ [Debye]			4.85936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35329615	Eh
Dispersion correction	-0.02281612	Eh
Final Single Point Energy	-1468.20902899	Eh
CPCM Dielectric	-0.11249944	Eh
Nuclear Repulsion	2098.07453339	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF526_orca
B	-0.493940	-0.455529	-1.538800
F	-1.111311	0.393757	-2.471896
F	0.135495	-1.504945	-2.231318
F	0.485883	0.292163	-0.861758
O	-1.442128	-1.037498	-0.600289
H	1.370169	3.581862	1.397814
H	2.448835	-2.488872	-0.335728
O	-0.473782	3.469594	-1.094692
H	-1.412906	3.238269	-0.949280
O	-0.109618	-2.403425	1.183409
H	0.132175	-1.724283	1.977900
H	-0.193532	2.882451	-1.803762
H	0.784032	-2.719168	0.758308
O	1.064477	2.750679	1.020581
H	0.502860	3.007507	0.250391
O	2.080368	-3.199319	0.226885
H	2.689623	-3.226717	1.004544
O	3.160819	-1.067554	-1.223162
H	3.944803	-1.302543	-1.731391
H	2.473983	-0.912761	-1.880879
O	-3.996626	-1.320234	-1.816819
H	-3.108716	-1.328257	-1.416082
H	-3.894430	-1.814156	-2.636090
O	0.485886	-0.899961	3.036405
H	0.045488	-0.010493	2.951834
H	1.452713	-0.719663	2.966896
O	3.737620	-3.072203	2.358060
H	3.599584	-2.117134	2.530920
H	3.274749	-3.514834	3.076326
O	3.135812	-0.435639	2.757027
H	3.536603	0.009944	3.510371
H	3.251908	0.175526	1.980657
O	-0.664576	1.477272	2.787564
H	-0.049138	1.954833	2.195641
H	-1.431202	1.263935	2.219274
O	-4.272679	1.287626	-2.611981
H	-4.191926	0.351866	-2.318441
H	-3.677301	1.351885	-3.366144
O	3.368767	1.147926	0.641892
H	2.554122	1.684440	0.666923
H	3.243510	0.500283	-0.071023
O	-2.656576	0.760451	1.037119
H	-2.892029	1.518356	0.446945
H	-3.490547	0.412067	1.369465
O	-3.116301	2.722252	-0.697042
H	-3.739375	3.397871	-0.409947
H	-1.863006	-0.362871	-0.016982
H	-3.562186	2.228603	-1.435021
H	-0.638514	-1.905239	0.481873

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.455524
B1	F2	1.404671
B1	F4	1.406230
B1	F3	1.406074
O5	H47	0.986158
H6	O14	0.962610
H7	O16	0.978282
O8	H9	0.978064
O8	H12	0.962319
O10	H49	1.009987
O10	H13	1.038756
O10	H11	1.072806
O14	H15	0.987202
O16	H17	0.988279
O18	H20	0.963481
O18	H19	0.963404
O21	H22	0.974186
O21	H23	0.962085
O24	H25	0.996120
O24	H26	0.985948
O27	H29	0.962329
O27	H28	0.980353
O30	H32	0.994862
O30	H31	0.962655
O33	H35	0.977845
O33	H34	0.978367
O36	H38	0.962998
O36	H37	0.984039
O39	H40	0.975767
O39	H41	0.971277
O42	H44	0.962981
O42	H43	0.989021
O45	H46	0.962863
O45	H48	0.993537

Solvation input


CPCM Dielectric	-0.11249820Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.35331860	Eh
Nuclear Repulsion	2098.07453339	Eh
Electronic Energy	-3566.42785199	Eh
One Electron Energy	-6219.01507674	Eh
Two Electron Energy	2652.58722475	Eh
Potential Energy	-2927.49773848	Eh
Kinetic Energy	1459.14441988	Eh
Virial Ratio	2.00631116

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.55618	-2.50859	0.04759
y	5.34815	-3.47968	1.86848
z	17.04291	-16.64408	0.39883
μ [Debye]			4.85779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.3533186	Eh
Dispersion correction	-0.02281612	Eh
Final Single Point Energy	-1468.20905144	Eh
CPCM Dielectric	-0.1124982	Eh
Nuclear Repulsion	2098.07453339	Eh

Report data

This HTML file

Title:	/15H2O/15-agua-BF3/water CONF526_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496693
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30BF3O15
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