/21H2O/21-agua-BF3/Neutral/water CONF1

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF1_orca
B	0.026666	-0.467880	2.004519
F	-0.651540	-1.697110	1.897463
F	-0.893949	0.484001	2.514442
F	1.065129	-0.637247	2.947010
O	0.525780	0.003017	0.735808
H	1.304742	-0.526147	0.438650
H	2.521451	-0.085446	-2.923624
H	-4.035545	0.486308	1.393696
H	-0.162098	-4.778122	-1.259569
H	1.115683	3.141727	0.895886
O	2.651305	0.919920	-3.093021
H	1.698388	1.319953	-3.275830
O	3.642203	1.992224	-1.033163
H	4.142562	1.321479	-0.531159
H	3.039472	1.349984	-2.236899
H	2.934779	2.265493	-0.407021
O	-0.205816	-4.061921	-0.616811
H	-1.092884	-4.141928	-0.182291
O	-3.755872	-0.402155	1.692231
H	-2.884811	-0.260331	2.078565
O	1.811932	2.461400	0.937689
H	1.331994	1.609278	0.868174
O	-0.504610	4.031918	0.596372
H	-1.216670	3.814193	1.249123
H	-0.672980	4.929150	0.292029
O	-4.329899	2.103371	0.687503
H	-5.245981	2.395148	0.646257
H	-4.063298	1.884274	-0.237785
O	2.628257	-1.516796	-0.027419
H	2.491559	-2.368491	0.449276
H	3.443552	-1.087847	0.311048
O	4.673637	0.057857	0.758097
H	5.578980	-0.204590	0.951687
H	4.327430	0.490709	1.574375
O	-2.641416	-4.049534	0.501170
H	-2.991986	-3.260053	0.033270
H	-2.462626	-3.727111	1.391804
O	-2.389899	3.213437	2.301007
H	-1.957072	2.406211	2.600764
H	-3.108590	2.893141	1.719129
O	3.487527	1.304120	2.853113
H	2.874847	0.619615	3.145648
H	2.928353	1.880956	2.299294
O	-1.327956	-0.256724	-4.016891
H	-2.130316	0.189107	-3.723174
H	-1.067029	-0.790911	-3.244745
O	2.269129	-1.550931	-2.647544
H	2.477867	-1.612645	-1.679785
H	1.304276	-1.625290	-2.669858
O	1.931001	-3.853324	1.135109
H	1.546183	-3.577517	1.973031
H	1.161192	-4.002235	0.548800
O	-3.353234	-1.658278	-0.714868
H	-2.426170	-1.547833	-0.996404
H	-3.430432	-1.191460	0.147844
O	-0.833158	1.981427	-1.112340
H	-0.751301	2.790891	-0.553770
H	-0.437959	1.275488	-0.577831
O	-3.418725	1.301696	-1.720120
H	-3.480117	0.349090	-1.565941
H	-2.480710	1.521862	-1.533588
O	0.371907	1.831072	-3.524615
H	-0.181151	1.079729	-3.840888
H	-0.006865	2.012235	-2.633520
O	-0.659185	-1.601347	-1.641815
H	-0.442390	-2.516587	-1.342765
H	-0.291208	-1.023087	-0.958902

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	1.442389
B1	F4	1.412579
B1	F2	1.407988
B1	F3	1.419025
O5	H6	0.987471
H7	O11	1.027773
H8	O19	0.978114
H9	O17	0.963324
H10	O21	0.974348
O11	H15	1.033718
O11	H12	1.049522
O13	H16	0.983452
O13	H14	0.975841
O17	H18	0.991009
O19	H20	0.963387
O21	H22	0.980451
O23	H25	0.962288
O23	H24	0.990211
O26	H27	0.962310
O26	H28	0.987541
O29	H30	0.985550
O29	H31	0.981460
O32	H34	0.986676
O32	H33	0.962290
O35	H37	0.963925
O35	H36	0.982400
O38	H39	0.963746
O38	H40	0.978615
O41	H42	0.964106
O41	H43	0.975772
O44	H46	0.974499
O44	H45	0.963751
O47	H48	0.991936
O47	H49	0.967971
O50	H52	0.979050
O50	H51	0.962428
O53	H54	0.975145
O53	H55	0.983946
O56	H57	0.986880
O56	H58	0.969656
O59	H60	0.966953
O59	H61	0.981397
O62	H64	0.985058
O62	H63	0.985098
O65	H67	0.967555
O65	H66	0.986963

Solvation input


CPCM Dielectric	-0.13982579Eh
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	-1926.11628952	Eh
Nuclear Repulsion	3432.78339286	Eh
Electronic Energy	-5358.89968238	Eh
One Electron Energy	-9509.24599831	Eh
Two Electron Energy	4150.34631592	Eh
Potential Energy	-3839.98266718	Eh
Kinetic Energy	1913.86637766	Eh
Virial Ratio	2.00640061

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27571	0.42411	0.14840
y	5.60991	-5.01519	0.59472
z	-20.96574	20.61615	-0.34959
μ [Debye]			1.79358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11628952	Eh
Dispersion correction	-0.03579023	Eh
Final Single Point Energy	-1925.91071932	Eh
CPCM Dielectric	-0.13982579	Eh
Nuclear Repulsion	3432.78339286	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF1_orca
B	0.025195	-0.468115	2.002180
F	-0.651159	-1.698032	1.895684
F	-0.896430	0.483149	2.511468
F	1.064018	-0.635709	2.945705
O	0.524485	0.003059	0.733649
H	1.303989	-0.525075	0.436133
H	2.522656	-0.085381	-2.924548
H	-4.036720	0.487853	1.394530
H	-0.160758	-4.777020	-1.260088
H	1.116181	3.142736	0.896072
O	2.651796	0.920274	-3.093537
H	1.698469	1.319696	-3.275500
O	3.642741	1.992230	-1.033420
H	4.142127	1.321424	-0.530291
H	3.038819	1.349376	-2.236306
H	2.935533	2.266548	-0.407492
O	-0.205904	-4.062212	-0.616043
H	-1.093202	-4.144837	-0.182628
O	-3.756956	-0.400231	1.694692
H	-2.885529	-0.256328	2.078954
O	1.812416	2.462333	0.937925
H	1.331859	1.610956	0.867882
O	-0.503581	4.033095	0.597275
H	-1.215667	3.814744	1.249797
H	-0.673725	4.929865	0.292645
O	-4.328326	2.103539	0.687258
H	-5.244506	2.394971	0.645510
H	-4.061882	1.884162	-0.238034
O	2.629255	-1.516151	-0.027958
H	2.491573	-2.367194	0.449695
H	3.444147	-1.086525	0.311057
O	4.672777	0.058220	0.758680
H	5.578119	-0.204354	0.951903
H	4.327739	0.491818	1.574934
O	-2.642033	-4.054630	0.500519
H	-2.991120	-3.262349	0.038583
H	-2.461887	-3.738293	1.392191
O	-2.389020	3.213048	2.300551
H	-1.956038	2.405323	2.598449
H	-3.107978	2.893177	1.718640
O	3.487412	1.304250	2.854559
H	2.876142	0.618737	3.147583
H	2.926933	1.879261	2.300596
O	-1.327204	-0.256340	-4.016561
H	-2.130156	0.189205	-3.724498
H	-1.067329	-0.789842	-3.243906
O	2.272910	-1.551144	-2.649094
H	2.477675	-1.613380	-1.680947
H	1.308676	-1.627996	-2.674983
O	1.931303	-3.852540	1.135456
H	1.545106	-3.578770	1.973379
H	1.161771	-4.002115	0.548821
O	-3.354011	-1.659570	-0.710899
H	-2.428048	-1.548508	-0.994724
H	-3.431237	-1.188686	0.149158
O	-0.833181	1.981492	-1.113205
H	-0.751705	2.790706	-0.554704
H	-0.436804	1.275789	-0.579426
O	-3.418213	1.302589	-1.721458
H	-3.478528	0.349895	-1.566082
H	-2.480213	1.522708	-1.534053
O	0.372002	1.831421	-3.523273
H	-0.181360	1.079914	-3.838868
H	-0.007177	2.012727	-2.632159
O	-0.665686	-1.600402	-1.639370
H	-0.445649	-2.515482	-1.343477
H	-0.292692	-1.022563	-0.958899

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	1.442382
B1	F4	1.413322
B1	F2	1.407655
B1	F3	1.419038
O5	H6	0.987455
H7	O11	1.027899
H8	O19	0.978294
H9	O17	0.963215
H10	O21	0.974394
O11	H15	1.033809
O11	H12	1.049515
O13	H16	0.983453
O13	H14	0.975964
O17	H18	0.990946
O19	H20	0.963198
O21	H22	0.980145
O23	H25	0.962260
O23	H24	0.990216
O26	H27	0.962321
O26	H28	0.987565
O29	H30	0.985588
O29	H31	0.981610
O32	H34	0.986574
O32	H33	0.962250
O35	H37	0.963120
O35	H36	0.981303
O38	H39	0.963658
O38	H40	0.978692
O41	H42	0.964076
O41	H43	0.975525
O44	H46	0.974246
O44	H45	0.963609
O47	H48	0.991519
O47	H49	0.967638
O50	H52	0.979129
O50	H51	0.962400
O53	H54	0.974833
O53	H55	0.983562
O56	H57	0.986605
O56	H58	0.969563
O59	H60	0.967164
O59	H61	0.981538
O62	H64	0.985258
O62	H63	0.985176
O65	H67	0.967504
O65	H66	0.986580

Solvation input


CPCM Dielectric	-0.14009970Eh
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	-1926.11620527	Eh
Nuclear Repulsion	3432.63034618	Eh
Electronic Energy	-5358.74655145	Eh
One Electron Energy	-9508.93648755	Eh
Two Electron Energy	4150.18993610	Eh
Potential Energy	-3839.98888403	Eh
Kinetic Energy	1913.87267876	Eh
Virial Ratio	2.00639725

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26165	0.41877	0.15712
y	5.60718	-5.01610	0.59108
z	-20.95336	20.59286	-0.36050
μ [Debye]			1.80455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11620527	Eh
Dispersion correction	-0.03578459	Eh
Final Single Point Energy	-1925.91072607	Eh
CPCM Dielectric	-0.1400997	Eh
Nuclear Repulsion	3432.63034618	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF1_orca
B	0.025195	-0.468115	2.002180
F	-0.651159	-1.698032	1.895684
F	-0.896430	0.483149	2.511468
F	1.064018	-0.635709	2.945705
O	0.524485	0.003059	0.733649
H	1.303989	-0.525075	0.436133
H	2.522656	-0.085381	-2.924548
H	-4.036720	0.487853	1.394530
H	-0.160758	-4.777020	-1.260088
H	1.116181	3.142736	0.896072
O	2.651796	0.920274	-3.093537
H	1.698469	1.319696	-3.275500
O	3.642741	1.992230	-1.033420
H	4.142127	1.321424	-0.530291
H	3.038819	1.349376	-2.236306
H	2.935533	2.266548	-0.407492
O	-0.205904	-4.062212	-0.616043
H	-1.093202	-4.144837	-0.182628
O	-3.756956	-0.400231	1.694692
H	-2.885529	-0.256328	2.078954
O	1.812416	2.462333	0.937925
H	1.331859	1.610956	0.867882
O	-0.503581	4.033095	0.597275
H	-1.215667	3.814744	1.249797
H	-0.673725	4.929865	0.292645
O	-4.328326	2.103539	0.687258
H	-5.244506	2.394971	0.645510
H	-4.061882	1.884162	-0.238034
O	2.629255	-1.516151	-0.027958
H	2.491573	-2.367194	0.449695
H	3.444147	-1.086525	0.311057
O	4.672777	0.058220	0.758680
H	5.578119	-0.204354	0.951903
H	4.327739	0.491818	1.574934
O	-2.642033	-4.054630	0.500519
H	-2.991120	-3.262349	0.038583
H	-2.461887	-3.738293	1.392191
O	-2.389020	3.213048	2.300551
H	-1.956038	2.405323	2.598449
H	-3.107978	2.893177	1.718640
O	3.487412	1.304250	2.854559
H	2.876142	0.618737	3.147583
H	2.926933	1.879261	2.300596
O	-1.327204	-0.256340	-4.016561
H	-2.130156	0.189205	-3.724498
H	-1.067329	-0.789842	-3.243906
O	2.272910	-1.551144	-2.649094
H	2.477675	-1.613380	-1.680947
H	1.308676	-1.627996	-2.674983
O	1.931303	-3.852540	1.135456
H	1.545106	-3.578770	1.973379
H	1.161771	-4.002115	0.548821
O	-3.354011	-1.659570	-0.710899
H	-2.428048	-1.548508	-0.994724
H	-3.431237	-1.188686	0.149158
O	-0.833181	1.981492	-1.113205
H	-0.751705	2.790706	-0.554704
H	-0.436804	1.275789	-0.579426
O	-3.418213	1.302589	-1.721458
H	-3.478528	0.349895	-1.566082
H	-2.480213	1.522708	-1.534053
O	0.372002	1.831421	-3.523273
H	-0.181360	1.079914	-3.838868
H	-0.007177	2.012727	-2.632159
O	-0.665686	-1.600402	-1.639370
H	-0.445649	-2.515482	-1.343477
H	-0.292692	-1.022563	-0.958899

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	1.442382
B1	F4	1.413322
B1	F2	1.407655
B1	F3	1.419038
O5	H6	0.987455
H7	O11	1.027899
H8	O19	0.978294
H9	O17	0.963215
H10	O21	0.974394
O11	H15	1.033809
O11	H12	1.049515
O13	H16	0.983453
O13	H14	0.975964
O17	H18	0.990946
O19	H20	0.963198
O21	H22	0.980145
O23	H25	0.962260
O23	H24	0.990216
O26	H27	0.962321
O26	H28	0.987565
O29	H30	0.985588
O29	H31	0.981610
O32	H34	0.986574
O32	H33	0.962250
O35	H37	0.963120
O35	H36	0.981303
O38	H39	0.963658
O38	H40	0.978692
O41	H42	0.964076
O41	H43	0.975525
O44	H46	0.974246
O44	H45	0.963609
O47	H48	0.991519
O47	H49	0.967638
O50	H52	0.979129
O50	H51	0.962400
O53	H54	0.974833
O53	H55	0.983562
O56	H57	0.986605
O56	H58	0.969563
O59	H60	0.967164
O59	H61	0.981538
O62	H64	0.985258
O62	H63	0.985176
O65	H67	0.967504
O65	H66	0.986580

Solvation input


CPCM Dielectric	-0.14008263Eh
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	-1926.11616259	Eh
Nuclear Repulsion	3432.63034618	Eh
Electronic Energy	-5358.74650877	Eh
One Electron Energy	-9508.93594993	Eh
Two Electron Energy	4150.18944116	Eh
Potential Energy	-3839.98861579	Eh
Kinetic Energy	1913.87245319	Eh
Virial Ratio	2.00639735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26165	0.42010	0.15845
y	5.60718	-5.01582	0.59136
z	-20.95336	20.59260	-0.36077
μ [Debye]			1.80623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11616259	Eh
Dispersion correction	-0.03578459	Eh
Final Single Point Energy	-1925.91068339	Eh
CPCM Dielectric	-0.14008263	Eh
Nuclear Repulsion	3432.63034618	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/Neutral/water CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495621
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H42BF3O21
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