Cypermethrin_CONF83_octanol

Title:	Cypermethrin_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456899
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_CONF83_octanol
Cl	-0.871746	-6.163400	1.179913
Cl	-3.605314	-5.752206	2.003924
O	0.403669	-0.023870	0.957976
O	1.497438	-1.786654	0.126021
O	1.318676	4.105473	-2.196413
N	1.185224	2.236859	3.230894
C	-1.281619	-2.371059	-1.205524
C	-1.090493	-3.251555	-0.006494
C	-0.897990	-1.750544	0.125050
C	-0.275582	-2.482289	-2.324636
C	-2.674033	-2.058817	-1.698945
C	-2.220815	-3.877446	0.688750
C	0.457739	-1.235703	0.380703
C	-2.221597	-5.095447	1.215445
C	1.648852	0.606363	1.242792
C	2.193723	1.340923	0.042621
C	1.372375	1.522747	2.351143
C	1.472613	2.400724	-0.496995
C	3.392033	0.936629	-0.527256
C	1.978395	3.072647	-1.600243
C	3.874852	1.606306	-1.642935
C	3.179084	2.676741	-2.178154
C	0.591189	4.988615	-1.442245
C	-0.639264	5.386913	-1.943006
C	1.081993	5.519972	-0.255815
C	-1.384854	6.329534	-1.248797
C	0.319345	6.450840	0.433874
C	-0.913359	6.860590	-0.056756
H	-0.168915	-3.822266	-0.012108
H	-1.691217	-1.201985	0.619876
H	-0.130998	-1.517360	-2.814736
H	-0.650099	-3.180139	-3.076251
H	0.696557	-2.846522	-1.999897
H	-3.063456	-2.887450	-2.293230
H	-2.653963	-1.174424	-2.338003
H	-3.383232	-1.860292	-0.896166
H	-3.135612	-3.305588	0.787912
H	2.382933	-0.120715	1.604606
H	0.528656	2.700407	-0.055832
H	3.946092	0.108371	-0.105223
H	4.807770	1.297501	-2.095386
H	3.560314	3.206970	-3.041786
H	-1.006842	4.965150	-2.870015
H	2.048320	5.219979	0.130130
H	-2.343798	6.641699	-1.641675
H	0.700080	6.864275	1.358738
H	-1.500321	7.589992	0.485639

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	1.721593
Cl2	C14	1.722703
O3	C13	1.343394
O3	C15	1.424358
O4	C13	1.203904
O5	C20	1.362856
O5	C23	1.370382
N6	C17	1.148453
C7	C11	1.509893
C7	C8	1.499825
C7	C10	1.508938
C7	C9	1.517444
C8	C12	1.467219
C8	H29	1.083997
C8	C9	1.519011
C9	H30	1.083964
C9	C13	1.472556
C10	H32	1.091871
C10	H31	1.091875
C10	H33	1.087739
C11	H35	1.091306
C11	H36	1.089417
C11	H34	1.091539
C12	C14	1.327002
C12	H37	1.083378
C15	C17	1.464459
C15	H38	1.094727
C15	C16	1.508931
C16	C19	1.387141
C16	C18	1.390814
C18	H39	1.084200
C18	C20	1.387246
C19	C21	1.387920
C19	H40	1.082176
C20	C22	1.390100
C21	C22	1.384335
C21	H41	1.081854
C22	H42	1.082746
C23	C25	1.389548
C23	C24	1.386873
C24	C26	1.387935
C24	H43	1.082748
C25	C27	1.387018
C25	H44	1.082930
C26	C28	1.387548
C26	H45	1.082300
C27	H46	1.082248
C27	C28	1.388586
C28	H47	1.082009

Solvation input


CPCM Dielectric	-0.03032646Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68708226	Eh
Nuclear Repulsion	2693.44061930	Eh
Electronic Energy	-4744.12770156	Eh
One Electron Energy	-8162.35263432	Eh
Two Electron Energy	3418.22493276	Eh
Potential Energy	-4095.15684146	Eh
Kinetic Energy	2044.46975921	Eh
Virial Ratio	2.00304104
Dispersion correction	-0.023203209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.92638	-5.31074	-0.38436
y	31.91811	-31.58378	0.33434
z	-21.39891	19.78847	-1.61044
μ [Debye]			4.29333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68708226	Eh
Final Single Point Energy	-2050.71028547
CPCM Dielectric	-0.03032646	Eh
Nuclear Repulsion	2693.4406193	Eh
Dispersion correction	-0.023203209	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License