Cypermethrin_CONF15_water

Title:	Cypermethrin_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456926
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF15_water
Cl	-3.024009	-0.988676	2.073650
Cl	-4.810093	-0.474162	-0.131136
O	1.705045	-1.449944	0.216418
O	2.161476	-1.667074	-1.956270
O	1.167812	3.561862	-0.497977
N	3.360721	-0.917953	3.017027
C	-0.599610	-3.442008	-0.562143
C	-1.064252	-2.081525	-0.119912
C	-0.020428	-2.198782	-1.208683
C	0.218978	-4.256000	0.408436
C	-1.492193	-4.285329	-1.438462
C	-2.389671	-1.560939	-0.482887
C	1.377393	-1.760361	-1.044342
C	-3.275422	-1.071002	0.374469
C	3.003101	-0.916733	0.428260
C	3.141783	0.498152	-0.090547
C	3.185971	-0.931389	1.880342
C	2.050405	1.357548	-0.027539
C	4.359267	0.923218	-0.594828
C	2.187185	2.655444	-0.497935
C	4.483979	2.232901	-1.042328
C	3.406915	3.099673	-1.001771
C	-0.074152	3.155256	-0.049134
C	-0.989899	2.646870	-0.956839
C	-0.387734	3.284911	1.294404
C	-2.247644	2.268425	-0.506824
C	-1.647661	2.901082	1.732757
C	-2.578564	2.393823	0.835950
H	-0.698528	-1.778883	0.854020
H	-0.366345	-2.027294	-2.222256
H	0.782213	-3.649706	1.114774
H	0.921809	-4.898881	-0.124227
H	-0.441406	-4.901377	0.989636
H	-0.903563	-5.045598	-1.954064
H	-2.014691	-3.703799	-2.196901
H	-2.240786	-4.799209	-0.833135
H	-2.671840	-1.572059	-1.529004
H	3.776223	-1.557788	-0.007739
H	1.108229	1.011826	0.377578
H	5.199948	0.243180	-0.643060
H	5.429167	2.578717	-1.438624
H	3.503053	4.116008	-1.361879
H	-0.724992	2.551069	-2.002188
H	0.343926	3.678842	1.988477
H	-2.969189	1.874907	-1.210678
H	-1.900214	2.999412	2.780211
H	-3.559638	2.099570	1.183495

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	C14	1.719652
Cl2	C14	1.722518
O3	C15	1.419204
O3	C13	1.339116
O4	C13	1.206276
O5	C23	1.381761
O5	C20	1.364080
N6	C17	1.150118
C7	C8	1.504119
C7	C11	1.508585
C7	C9	1.516271
C7	C10	1.508209
C8	H29	1.083462
C8	C12	1.469522
C8	C9	1.512858
C9	C13	1.474152
C9	H30	1.084618
C10	H31	1.087998
C10	H32	1.091328
C10	H33	1.091060
C11	H36	1.091277
C11	H34	1.091027
C11	H35	1.089225
C12	C14	1.326519
C12	H37	1.083561
C15	C17	1.463625
C15	H38	1.094881
C15	C16	1.513371
C16	C18	1.390553
C16	C19	1.384647
C18	C20	1.387269
C18	H39	1.082284
C19	H40	1.082369
C19	C21	1.389633
C20	C22	1.392455
C21	H41	1.081674
C21	C22	1.383114
C22	H42	1.082523
C23	C24	1.385993
C23	C25	1.385727
C24	C26	1.388401
C24	H43	1.082639
C25	C27	1.388126
C25	H44	1.082703
C26	C28	1.388623
C26	H45	1.082079
C27	C28	1.388580
C27	H46	1.081948
C28	H47	1.081609

Solvation input


CPCM Dielectric	-0.03791491Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.67120106	Eh
Nuclear Repulsion	2929.86963956	Eh
Electronic Energy	-4980.54084062	Eh
One Electron Energy	-8635.02399014	Eh
Two Electron Energy	3654.48314953	Eh
Potential Energy	-4095.13032612	Eh
Kinetic Energy	2044.45912506	Eh
Virial Ratio	2.00303849
Dispersion correction	-0.028906602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.73890	-14.32157	-0.58267
y	-9.60728	8.61857	-0.98871
z	-9.82300	8.50639	-1.31661
μ [Debye]			4.43945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67120106	Eh
Final Single Point Energy	-2050.70010766
CPCM Dielectric	-0.03791491	Eh
Nuclear Repulsion	2929.86963956	Eh
Dispersion correction	-0.028906602	Eh

Report data

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