Cyhalothrin_CONF3_octanol

Title:	Cyhalothrin_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455940
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_CONF3_octanol
Cl	3.374121	-0.916085	-2.122542
F	5.037719	0.678415	-0.237562
F	5.560265	-1.391459	-0.033404
F	4.505027	-0.393324	1.553295
O	-2.432073	-1.430470	1.197473
O	-1.932965	-1.230264	-0.970402
O	-2.123023	3.549135	0.580883
N	-4.946031	-2.780751	-0.634726
C	0.450547	-3.074951	-0.028134
C	0.950303	-1.680704	-0.303405
C	-0.240103	-1.881115	0.603344
C	-0.195086	-3.827264	-1.164596
C	1.224315	-3.966411	0.911742
C	2.215457	-1.228263	0.287789
C	-1.581220	-1.472616	0.153370
C	3.302270	-0.893684	-0.396884
C	-3.772344	-1.056494	0.945243
C	4.600939	-0.496814	0.228989
C	-3.933330	0.376623	0.473346
C	-4.405275	-2.018238	0.032320
C	-2.950959	1.305999	0.780041
C	-5.076605	0.770493	-0.211806
C	-3.085047	2.613460	0.332759
C	-5.219690	2.093247	-0.602516
C	-4.220129	3.019739	-0.351270
C	-0.802857	3.219569	0.423403
C	0.102039	3.828030	1.281692
C	-0.362551	2.356373	-0.574488
C	1.458051	3.568925	1.140646
C	0.995257	2.098969	-0.694664
C	1.911148	2.697273	0.160440
H	0.728827	-1.306555	-1.296942
H	-0.065247	-1.761876	1.667048
H	0.555347	-4.445300	-1.660772
H	-0.976520	-4.494181	-0.794972
H	-0.632194	-3.179764	-1.921435
H	0.586330	-4.776022	1.270319
H	2.073634	-4.418656	0.396361
H	1.604731	-3.438936	1.785842
H	2.275430	-1.195486	1.369218
H	-4.273008	-1.174400	1.910860
H	-2.071421	1.025226	1.346169
H	-5.857324	0.058863	-0.449575
H	-6.110810	2.400074	-1.134009
H	-4.316017	4.045089	-0.685090
H	-0.254057	4.500909	2.051934
H	-1.060034	1.887488	-1.257251
H	2.161297	4.045581	1.811540
H	1.336029	1.429387	-1.474046
H	2.967504	2.488778	0.059532

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	1.727298
F2	C18	1.337763
F3	C18	1.337739
F4	C18	1.331802
O5	C15	1.347545
O5	C17	1.414144
O6	C15	1.202216
O7	C23	1.364750
O7	C26	1.369763
N8	C20	1.148387
C9	C12	1.508099
C9	C10	1.506471
C9	C13	1.508902
C9	C11	1.516907
C10	C14	1.467933
C10	H32	1.084507
C10	C11	1.509776
C11	C15	1.472394
C11	H33	1.084555
C12	H34	1.091471
C12	H36	1.087715
C12	H35	1.091806
C13	H38	1.091552
C13	H39	1.089494
C13	H37	1.091363
C14	H40	1.083587
C14	C16	1.327359
C16	C18	1.495247
C17	C19	1.517375
C17	H41	1.094067
C17	C20	1.469347
C19	C22	1.389836
C19	C21	1.386670
C21	C23	1.388343
C21	H42	1.083015
C22	C24	1.386653
C22	H43	1.082808
C23	C25	1.386135
C24	C25	1.385869
C24	H44	1.081999
C25	H45	1.082577
C26	C28	1.390958
C26	C27	1.387704
C27	C29	1.387731
C27	H46	1.082979
C28	H47	1.082821
C28	C30	1.387206
C29	C31	1.387760
C29	H48	1.082522
C30	C31	1.388534
C30	H49	1.082544
C31	H50	1.081453

Solvation input


CPCM Dielectric	-0.03389123Eh
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	-1928.18677314	Eh
Nuclear Repulsion	3305.85371456	Eh
Electronic Energy	-5234.04048769	Eh
One Electron Energy	-9218.46471611	Eh
Two Electron Energy	3984.42422842	Eh
Potential Energy	-3849.79963396	Eh
Kinetic Energy	1921.61286083	Eh
Virial Ratio	2.00342104
Dispersion correction	-0.030107233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.21839	29.18671	-0.03168
y	-5.22823	5.13189	-0.09634
z	4.56039	-2.54660	2.01378
μ [Debye]			5.12511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18677314	Eh
Final Single Point Energy	-1928.21688037
CPCM Dielectric	-0.03389123	Eh
Nuclear Repulsion	3305.85371456	Eh
Dispersion correction	-0.030107233	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License