/21H2O/21-agua-BF3/Neutral/water CONF9

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF9_orca
B	-0.045744	-0.292230	2.122576
F	-0.859503	-1.452924	2.019387
F	-0.796672	0.709924	2.758957
F	1.040174	-0.635309	2.958361
O	0.384868	0.187729	0.835488
H	1.077188	-0.390691	0.439093
H	2.660239	0.006002	-2.967593
H	-3.850810	0.099021	1.584838
H	-0.279143	-4.818115	-1.190860
H	1.110399	3.299248	0.813732
O	2.706803	1.018473	-3.100886
H	1.712356	1.339712	-3.263693
O	3.644780	2.075276	-1.015350
H	4.090023	1.372428	-0.501104
H	3.067923	1.447650	-2.230322
H	2.928481	2.373989	-0.410756
O	-0.327473	-4.064917	-0.592409
H	-1.184760	-4.161084	-0.111153
O	-3.769357	-0.872497	1.660589
H	-2.840828	-1.031596	1.866389
O	1.796316	2.613581	0.918999
H	1.301915	1.770101	0.882940
O	-0.479681	4.142779	0.431396
H	-1.137984	3.952494	1.146709
H	-0.653518	5.038847	0.127185
O	-4.051177	1.849457	1.167715
H	-4.966163	2.128263	1.277496
H	-3.913250	1.754341	0.186316
O	2.364356	-1.406476	-0.104623
H	2.238846	-2.253651	0.384645
H	3.181632	-0.981635	0.237647
O	4.477086	0.065686	0.723055
H	5.361804	-0.271794	0.895437
H	4.172379	0.491321	1.559157
O	-2.696135	-4.108807	0.678024
H	-3.187218	-3.502699	0.111218
H	-2.501559	-3.587577	1.463889
O	-2.176788	3.421033	2.355404
H	-1.635542	2.737887	2.765944
H	-2.887896	2.913139	1.905964
O	3.393181	1.309188	2.876405
H	2.735031	0.649132	3.125368
H	2.881936	1.946051	2.348181
O	-0.705821	-0.683279	-4.258461
H	0.000539	-1.147813	-4.718024
H	-0.755941	-1.106925	-3.376888
O	2.493356	-1.504574	-2.740291
H	2.453776	-1.549199	-1.750004
H	1.592780	-1.692378	-3.027312
O	1.774073	-3.729784	1.137042
H	1.380077	-3.456919	1.971494
H	1.009103	-3.929825	0.557220
O	-3.664157	-1.350875	-1.076494
H	-2.718220	-1.500435	-1.265481
H	-3.710056	-1.228813	-0.105851
O	-0.860403	1.934717	-1.117327
H	-0.750213	2.791796	-0.647468
H	-0.494247	1.272816	-0.503589
O	-3.560271	1.434514	-1.401711
H	-3.638115	0.459099	-1.393317
H	-2.597017	1.604653	-1.362692
O	0.359493	1.691232	-3.512902
H	-0.051603	0.854337	-3.840970
H	-0.060127	1.842020	-2.632835
O	-0.950789	-1.674872	-1.709405
H	-0.667739	-2.561869	-1.390902
H	-0.526081	-1.048198	-1.113441

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	1.439577
B1	F4	1.412607
B1	F2	1.421289
B1	F3	1.404701
O5	H6	0.985396
H7	O11	1.022268
H8	O19	0.977865
H9	O17	0.963217
H10	O21	0.975552
O11	H15	1.035607
O11	H12	1.057651
O13	H16	0.983792
O13	H14	0.978103
O17	H18	0.987824
O19	H20	0.964278
O21	H22	0.978361
O23	H24	0.990578
O23	H25	0.962134
O26	H27	0.962800
O26	H28	0.995598
O29	H30	0.986327
O29	H31	0.982639
O32	H33	0.962463
O32	H34	0.986447
O35	H37	0.962873
O35	H36	0.964261
O38	H39	0.963420
O38	H40	0.982663
O41	H42	0.964789
O41	H43	0.972618
O44	H46	0.979367
O44	H45	0.962255
O47	H48	0.992082
O47	H49	0.963685
O50	H51	0.962288
O50	H52	0.980504
O53	H54	0.976156
O53	H55	0.979364
O56	H57	0.983613
O56	H58	0.974093
O59	H61	0.978942
O59	H60	0.978552
O62	H64	0.986578
O62	H63	0.988444
O65	H66	0.984035
O65	H67	0.963468

Solvation input


CPCM Dielectric	-0.15587050Eh
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	-1926.11253321	Eh
Nuclear Repulsion	3413.74261951	Eh
Electronic Energy	-5339.85515272	Eh
One Electron Energy	-9471.82635111	Eh
Two Electron Energy	4131.97119839	Eh
Potential Energy	-3840.03737922	Eh
Kinetic Energy	1913.92484601	Eh
Virial Ratio	2.00636790

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.35498	0.32009	1.67507
y	2.51353	-4.23760	-1.72407
z	-22.89843	21.61848	-1.27996
μ [Debye]			6.92218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11253321	Eh
Dispersion correction	-0.0350811	Eh
Final Single Point Energy	-1925.91096	Eh
CPCM Dielectric	-0.1558705	Eh
Nuclear Repulsion	3413.74261951	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF9_orca
B	-0.043965	-0.289575	2.123719
F	-0.864801	-1.445815	2.019063
F	-0.786296	0.715277	2.766070
F	1.043248	-0.641523	2.956189
O	0.386543	0.188821	0.836297
H	1.080195	-0.389451	0.441932
H	2.661776	0.006322	-2.968623
H	-3.851260	0.098353	1.586204
H	-0.278680	-4.816483	-1.191565
H	1.109195	3.298760	0.812029
O	2.708082	1.019163	-3.100637
H	1.713328	1.339932	-3.262721
O	3.645112	2.075711	-1.014292
H	4.089937	1.372918	-0.499568
H	3.068618	1.447300	-2.229260
H	2.928303	2.374330	-0.410039
O	-0.326827	-4.062650	-0.593764
H	-1.183103	-4.158760	-0.110444
O	-3.770015	-0.873121	1.662410
H	-2.841367	-1.031793	1.868376
O	1.795639	2.613513	0.917626
H	1.301382	1.769878	0.881125
O	-0.480470	4.140767	0.429961
H	-1.138481	3.952191	1.146211
H	-0.652710	5.037009	0.125263
O	-4.051068	1.848839	1.169762
H	-4.965222	2.130348	1.279455
H	-3.913054	1.754716	0.188473
O	2.364708	-1.408727	-0.104914
H	2.238931	-2.256191	0.384133
H	3.181336	-0.983364	0.238262
O	4.475276	0.065920	0.724783
H	5.359835	-0.271818	0.897513
H	4.170708	0.492318	1.560580
O	-2.696448	-4.109944	0.675901
H	-3.187439	-3.502599	0.110170
H	-2.506564	-3.590691	1.464582
O	-2.176864	3.423071	2.355248
H	-1.635073	2.740522	2.766003
H	-2.887676	2.914067	1.906731
O	3.391746	1.311146	2.877028
H	2.736019	0.648997	3.126895
H	2.878499	1.946091	2.348085
O	-0.705830	-0.682099	-4.261520
H	0.001668	-1.147449	-4.718522
H	-0.757747	-1.106275	-3.380287
O	2.494758	-1.503977	-2.741485
H	2.455696	-1.548595	-1.751026
H	1.593796	-1.691534	-3.027781
O	1.773792	-3.731134	1.137223
H	1.378764	-3.456607	1.970778
H	1.009650	-3.931395	0.556720
O	-3.665346	-1.351188	-1.075610
H	-2.720065	-1.502631	-1.265878
H	-3.709539	-1.230631	-0.104472
O	-0.862153	1.933178	-1.119703
H	-0.751988	2.790519	-0.650463
H	-0.494712	1.271953	-0.506193
O	-3.560876	1.433583	-1.400389
H	-3.637914	0.457920	-1.391597
H	-2.597306	1.603718	-1.361541
O	0.360446	1.690733	-3.512850
H	-0.050440	0.854004	-3.841914
H	-0.060745	1.840517	-2.633188
O	-0.951612	-1.675091	-1.712145
H	-0.667113	-2.561829	-1.393674
H	-0.527324	-1.049289	-1.114607

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	1.439325
B1	F4	1.413827
B1	F2	1.421835
B1	F3	1.404777
O5	H6	0.985432
H7	O11	1.022457
H8	O19	0.977839
H9	O17	0.963301
H10	O21	0.975664
O11	H15	1.035657
O11	H12	1.057686
O13	H16	0.983926
O13	H14	0.978125
O17	H18	0.987949
O19	H20	0.964358
O21	H22	0.978439
O23	H24	0.990734
O23	H25	0.962163
O26	H27	0.962786
O26	H28	0.995407
O29	H30	0.986500
O29	H31	0.982642
O32	H33	0.962469
O32	H34	0.986475
O35	H37	0.963170
O35	H36	0.964361
O38	H39	0.963395
O38	H40	0.982602
O41	H42	0.964807
O41	H43	0.972810
O44	H46	0.979384
O44	H45	0.962265
O47	H48	0.992233
O47	H49	0.963782
O50	H51	0.962406
O50	H52	0.980307
O53	H54	0.976060
O53	H55	0.979590
O56	H57	0.983543
O56	H58	0.973974
O59	H61	0.979246
O59	H60	0.978739
O62	H64	0.986733
O62	H63	0.988547
O65	H66	0.984209
O65	H67	0.963691

Solvation input


CPCM Dielectric	-0.15599185Eh
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	-1926.11253345	Eh
Nuclear Repulsion	3413.33473556	Eh
Electronic Energy	-5339.44726901	Eh
One Electron Energy	-9471.00663844	Eh
Two Electron Energy	4131.55936942	Eh
Potential Energy	-3840.02855642	Eh
Kinetic Energy	1913.91602298	Eh
Virial Ratio	2.00637254

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.33129	0.33813	1.66942
y	2.48844	-4.21798	-1.72953
z	-22.90524	21.63093	-1.27431
μ [Debye]			6.91542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11253345	Eh
Dispersion correction	-0.0350719	Eh
Final Single Point Energy	-1925.91097969	Eh
CPCM Dielectric	-0.15599185	Eh
Nuclear Repulsion	3413.33473556	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF9_orca
B	-0.043965	-0.289575	2.123719
F	-0.864801	-1.445815	2.019063
F	-0.786296	0.715277	2.766070
F	1.043248	-0.641523	2.956189
O	0.386543	0.188821	0.836297
H	1.080195	-0.389451	0.441932
H	2.661776	0.006322	-2.968623
H	-3.851260	0.098353	1.586204
H	-0.278680	-4.816483	-1.191565
H	1.109195	3.298760	0.812029
O	2.708082	1.019163	-3.100637
H	1.713328	1.339932	-3.262721
O	3.645112	2.075711	-1.014292
H	4.089937	1.372918	-0.499568
H	3.068618	1.447300	-2.229260
H	2.928303	2.374330	-0.410039
O	-0.326827	-4.062650	-0.593764
H	-1.183103	-4.158760	-0.110444
O	-3.770015	-0.873121	1.662410
H	-2.841367	-1.031793	1.868376
O	1.795639	2.613513	0.917626
H	1.301382	1.769878	0.881125
O	-0.480470	4.140767	0.429961
H	-1.138481	3.952191	1.146211
H	-0.652710	5.037009	0.125263
O	-4.051068	1.848839	1.169762
H	-4.965222	2.130348	1.279455
H	-3.913054	1.754716	0.188473
O	2.364708	-1.408727	-0.104914
H	2.238931	-2.256191	0.384133
H	3.181336	-0.983364	0.238262
O	4.475276	0.065920	0.724783
H	5.359835	-0.271818	0.897513
H	4.170708	0.492318	1.560580
O	-2.696448	-4.109944	0.675901
H	-3.187439	-3.502599	0.110170
H	-2.506564	-3.590691	1.464582
O	-2.176864	3.423071	2.355248
H	-1.635073	2.740522	2.766003
H	-2.887676	2.914067	1.906731
O	3.391746	1.311146	2.877028
H	2.736019	0.648997	3.126895
H	2.878499	1.946091	2.348085
O	-0.705830	-0.682099	-4.261520
H	0.001668	-1.147449	-4.718522
H	-0.757747	-1.106275	-3.380287
O	2.494758	-1.503977	-2.741485
H	2.455696	-1.548595	-1.751026
H	1.593796	-1.691534	-3.027781
O	1.773792	-3.731134	1.137223
H	1.378764	-3.456607	1.970778
H	1.009650	-3.931395	0.556720
O	-3.665346	-1.351188	-1.075610
H	-2.720065	-1.502631	-1.265878
H	-3.709539	-1.230631	-0.104472
O	-0.862153	1.933178	-1.119703
H	-0.751988	2.790519	-0.650463
H	-0.494712	1.271953	-0.506193
O	-3.560876	1.433583	-1.400389
H	-3.637914	0.457920	-1.391597
H	-2.597306	1.603718	-1.361541
O	0.360446	1.690733	-3.512850
H	-0.050440	0.854004	-3.841914
H	-0.060745	1.840517	-2.633188
O	-0.951612	-1.675091	-1.712145
H	-0.667113	-2.561829	-1.393674
H	-0.527324	-1.049289	-1.114607

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	1.439325
B1	F4	1.413827
B1	F2	1.421835
B1	F3	1.404777
O5	H6	0.985432
H7	O11	1.022457
H8	O19	0.977839
H9	O17	0.963301
H10	O21	0.975664
O11	H15	1.035657
O11	H12	1.057686
O13	H16	0.983926
O13	H14	0.978125
O17	H18	0.987949
O19	H20	0.964358
O21	H22	0.978439
O23	H24	0.990734
O23	H25	0.962163
O26	H27	0.962786
O26	H28	0.995407
O29	H30	0.986500
O29	H31	0.982642
O32	H33	0.962469
O32	H34	0.986475
O35	H37	0.963170
O35	H36	0.964361
O38	H39	0.963395
O38	H40	0.982602
O41	H42	0.964807
O41	H43	0.972810
O44	H46	0.979384
O44	H45	0.962265
O47	H48	0.992233
O47	H49	0.963782
O50	H51	0.962406
O50	H52	0.980307
O53	H54	0.976060
O53	H55	0.979590
O56	H57	0.983543
O56	H58	0.973974
O59	H61	0.979246
O59	H60	0.978739
O62	H64	0.986733
O62	H63	0.988547
O65	H66	0.984209
O65	H67	0.963691

Solvation input


CPCM Dielectric	-0.15599213Eh
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	-1926.11256672	Eh
Nuclear Repulsion	3413.33473556	Eh
Electronic Energy	-5339.44730229	Eh
One Electron Energy	-9471.00856958	Eh
Two Electron Energy	4131.56126729	Eh
Potential Energy	-3840.03086354	Eh
Kinetic Energy	1913.91829682	Eh
Virial Ratio	2.00637136

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.33129	0.33807	1.66936
y	2.48844	-4.21802	-1.72957
z	-22.90524	21.63084	-1.27440
μ [Debye]			6.91551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11256672	Eh
Dispersion correction	-0.0350719	Eh
Final Single Point Energy	-1925.91101296	Eh
CPCM Dielectric	-0.15599213	Eh
Nuclear Repulsion	3413.33473556	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/Neutral/water CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495641
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