Cyfluthrin_CONF132_octanol

Title:	Cyfluthrin_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455044
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF132_octanol
Cl	-5.391192	2.278421	0.178745
Cl	-5.260453	5.098164	-0.410230
F	4.362513	-2.874992	-1.927527
O	0.893260	1.735705	0.433933
O	-0.709945	0.181970	0.334790
O	2.505425	-3.745436	-0.285789
N	3.303605	2.414942	2.578025
C	-1.581198	1.858112	-2.178638
C	-2.468298	2.187442	-1.013616
C	-0.960059	2.250394	-0.851069
C	-1.405681	2.852958	-3.300189
C	-1.550660	0.426351	-2.653198
C	-3.226535	3.441943	-0.939529
C	-0.293778	1.265857	0.016767
C	-4.455022	3.575857	-0.455571
C	1.677813	0.865145	1.243991
C	2.432780	-0.137642	0.407523
C	2.584263	1.746473	1.982318
C	2.115228	-1.485960	0.515785
C	3.392666	0.290267	-0.500287
C	2.775186	-2.417992	-0.270270
C	4.047907	-0.635097	-1.296646
C	3.737406	-1.971036	-1.169006
C	2.056388	-4.394717	0.834974
C	2.599852	-4.171331	2.093339
C	1.068624	-5.350071	0.645004
C	2.129602	-4.909671	3.170347
C	0.619303	-6.090121	1.728841
C	1.141310	-5.869189	2.995839
H	-2.935608	1.326679	-0.548682
H	-0.518270	3.240094	-0.829648
H	-0.490105	2.634707	-3.852674
H	-2.239055	2.790553	-4.002307
H	-1.336044	3.883541	-2.954602
H	-0.572686	0.174881	-3.068029
H	-1.782034	-0.294146	-1.872487
H	-2.288130	0.293480	-3.446640
H	-2.748202	4.344029	-1.302073
H	1.057628	0.351484	1.984999
H	1.349873	-1.804952	1.211926
H	3.642375	1.339632	-0.595247
H	4.802016	-0.323843	-2.007729
H	3.382474	-3.437606	2.241034
H	0.663116	-5.516853	-0.345200
H	2.548239	-4.734748	4.153033
H	-0.147582	-6.838874	1.577972
H	0.783783	-6.442788	3.840753

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.721079
Cl2	C15	1.722845
F3	C23	1.335384
O4	C16	1.424638
O4	C14	1.343073
O5	C14	1.203804
O6	C24	1.370879
O6	C21	1.354666
N7	C18	1.148551
C8	C9	1.500893
C8	C12	1.508668
C8	C11	1.509437
C8	C10	1.517280
C9	C13	1.467714
C9	C10	1.518278
C9	H30	1.084184
C10	H31	1.084040
C10	C14	1.471864
C11	H34	1.089211
C11	H32	1.091399
C11	H33	1.091502
C12	H35	1.091675
C12	H37	1.091360
C12	H36	1.087272
C13	C15	1.327151
C13	H38	1.083513
C16	H39	1.094335
C16	C18	1.464076
C16	C17	1.508388
C17	C20	1.388743
C17	C19	1.389432
C19	H40	1.082653
C19	C21	1.386402
C20	H41	1.082838
C20	C22	1.385578
C21	C23	1.390454
C22	H42	1.082219
C22	C23	1.377474
C24	C25	1.388790
C24	C26	1.387252
C25	H43	1.082896
C25	C27	1.387886
C26	H44	1.082939
C26	C28	1.387179
C27	H45	1.082371
C27	C29	1.388470
C28	H46	1.082361
C28	C29	1.388015
C29	H47	1.081999

Solvation input


CPCM Dielectric	-0.03167494Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93931165	Eh
Nuclear Repulsion	2867.98545986	Eh
Electronic Energy	-5017.92477151	Eh
One Electron Energy	-8649.07523191	Eh
Two Electron Energy	3631.15046039	Eh
Potential Energy	-4293.40610523	Eh
Kinetic Energy	2143.46679358	Eh
Virial Ratio	2.00301965
Dispersion correction	-0.023255918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.43686	-13.67812	-0.24126
y	-15.77431	15.57929	-0.19502
z	-7.12789	6.07614	-1.05175
μ [Debye]			2.78719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93931165	Eh
Final Single Point Energy	-2149.96256757
CPCM Dielectric	-0.03167494	Eh
Nuclear Repulsion	2867.98545986	Eh
Dispersion correction	-0.023255918	Eh

Report data

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