Cyhalothrin_CONF63_octanol

Title:	Cyhalothrin_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455984
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF63_octanol
Cl	2.650953	-5.285629	-0.939191
F	5.113956	-4.224649	-2.407828
F	5.559631	-4.977470	-0.448639
F	5.683138	-2.864937	-0.838280
O	-0.638857	0.224457	-0.934273
O	-1.238074	-1.886211	-0.502240
O	-3.146784	3.601215	2.242811
N	-1.745503	2.415925	-3.152995
C	1.263890	-1.722045	1.382890
C	1.606552	-2.512102	0.146838
C	0.978430	-1.136191	0.016809
C	0.147771	-2.245515	2.253572
C	2.356803	-1.045565	2.174737
C	2.999632	-2.694222	-0.265611
C	-0.403012	-1.020128	-0.487359
C	3.539571	-3.820868	-0.717957
C	-1.963444	0.507795	-1.382267
C	4.978956	-3.965475	-1.102312
C	-2.855066	0.928700	-0.239750
C	-1.823321	1.580060	-2.369333
C	-2.573566	2.100208	0.453919
C	-3.927514	0.129374	0.130968
C	-3.390274	2.476933	1.509493
C	-4.725787	0.511686	1.200031
C	-4.466917	1.685354	1.888576
C	-2.803881	4.766737	1.609006
C	-1.849298	5.564508	2.223458
C	-3.418080	5.173619	0.430265
C	-1.507784	6.781804	1.651403
C	-3.058381	6.388570	-0.134933
C	-2.103651	7.196413	0.468274
H	0.937040	-3.339534	-0.057365
H	1.636405	-0.328298	-0.282593
H	0.572025	-2.861718	3.048075
H	-0.392985	-1.424399	2.727881
H	-0.570408	-2.860306	1.716445
H	1.930108	-0.257558	2.797780
H	2.849937	-1.760316	2.836053
H	3.120465	-0.584352	1.549789
H	3.653847	-1.834945	-0.181423
H	-2.396568	-0.353321	-1.899858
H	-1.728729	2.718262	0.170567
H	-4.141676	-0.783004	-0.410365
H	-5.564121	-0.105520	1.494739
H	-5.095916	1.991428	2.715106
H	-1.382051	5.236045	3.143550
H	-4.172784	4.558925	-0.044422
H	-0.764190	7.404123	2.132438
H	-3.535757	6.705361	-1.053379
H	-1.829397	8.142875	0.021247

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	C16	1.727458
F2	C18	1.337822
F3	C18	1.337388
F4	C18	1.332955
O5	C15	1.343260
O5	C17	1.426713
O6	C15	1.203183
O7	C23	1.364204
O7	C26	1.370304
N8	C20	1.148413
C9	C11	1.513569
C9	C13	1.509671
C9	C10	1.506463
C9	C12	1.509248
C10	C14	1.464225
C10	H32	1.083785
C10	C11	1.518083
C11	H33	1.084096
C11	C15	1.475140
C12	H34	1.091299
C12	H36	1.087315
C12	H35	1.091612
C13	H39	1.089246
C13	H37	1.091424
C13	H38	1.091508
C14	H40	1.083255
C14	C16	1.328715
C16	C18	1.496820
C17	C20	1.464133
C17	H41	1.094083
C17	C19	1.509137
C19	C22	1.387984
C19	C21	1.390270
C21	C23	1.386784
C21	H42	1.084449
C22	C24	1.387911
C22	H43	1.082285
C23	C25	1.389051
C24	C25	1.385137
C24	H44	1.081943
C25	H45	1.082808
C26	C27	1.387522
C26	C28	1.390045
C27	C29	1.387692
C27	H46	1.082948
C28	C30	1.387421
C28	H47	1.082938
C29	C31	1.388075
C29	H48	1.082408
C30	C31	1.388517
C30	H49	1.082491
C31	H50	1.082053

Solvation input


CPCM Dielectric	-0.03249438Eh
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	-1928.19019440	Eh
Nuclear Repulsion	3050.61628626	Eh
Electronic Energy	-4978.80648065	Eh
One Electron Energy	-8708.03474475	Eh
Two Electron Energy	3729.22826410	Eh
Potential Energy	-3849.78174368	Eh
Kinetic Energy	1921.59154929	Eh
Virial Ratio	2.00343395
Dispersion correction	-0.024357075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.83228	34.18332	-0.64896
y	38.04662	-37.47474	0.57188
z	23.34959	-21.52001	1.82958
μ [Debye]			5.14395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1901944	Eh
Final Single Point Energy	-1928.21455147
CPCM Dielectric	-0.03249438	Eh
Nuclear Repulsion	3050.61628626	Eh
Dispersion correction	-0.024357075	Eh

Report data

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