Cypermethrin_CONF151_octanol

Title:	Cypermethrin_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456772
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_CONF151_octanol
Cl	-3.791495	-4.236079	-1.074400
Cl	-3.078600	-6.645989	0.342887
O	1.893532	-1.433526	0.279047
O	0.064506	-0.845993	-0.862472
O	1.610976	4.133325	-1.482663
N	5.154224	-1.078682	-0.048205
C	-1.224022	-2.012293	1.807889
C	-1.500408	-2.896591	0.624338
C	-0.082528	-2.454849	0.910933
C	-1.731639	-0.592833	1.750356
C	-1.230141	-2.589085	3.202349
C	-1.829465	-4.319297	0.776592
C	0.580274	-1.502773	0.003553
C	-2.769599	-4.968521	0.101736
C	2.644409	-0.473171	-0.451175
C	2.371971	0.937255	0.016157
C	4.046113	-0.828676	-0.218975
C	2.070218	1.912964	-0.918934
C	2.413918	1.245929	1.371172
C	1.831952	3.215616	-0.501078
C	2.162220	2.547629	1.774277
C	1.876641	3.541355	0.848372
C	0.761764	5.188418	-1.281641
C	-0.479504	5.033517	-0.676637
C	1.162547	6.421763	-1.774734
C	-1.317495	6.133733	-0.564953
C	0.308689	7.510009	-1.666531
C	-0.930854	7.373188	-1.057255
H	-1.974990	-2.391998	-0.209742
H	0.579753	-3.192272	1.350841
H	-1.077254	0.077138	2.312133
H	-2.723216	-0.542256	2.204131
H	-1.820346	-0.206585	0.736926
H	-0.776089	-3.577604	3.258798
H	-2.251095	-2.667531	3.580825
H	-0.674105	-1.938065	3.879420
H	-1.257449	-4.897946	1.492271
H	2.459848	-0.560671	-1.527218
H	2.023708	1.669834	-1.973725
H	2.645557	0.486984	2.108042
H	2.199089	2.800622	2.825724
H	1.700254	4.555163	1.184695
H	-0.799499	4.069133	-0.301981
H	2.131820	6.524766	-2.246493
H	-2.285375	6.014732	-0.095144
H	0.620626	8.470161	-2.056824
H	-1.593248	8.224372	-0.970720

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	1.721638
Cl2	C14	1.722653
O3	C13	1.343629
O3	C15	1.421029
O4	C13	1.203069
O5	C23	1.369230
O5	C20	1.361811
N6	C17	1.148728
C7	C10	1.508593
C7	C11	1.509054
C7	C9	1.517694
C7	C8	1.503052
C8	C12	1.468180
C8	H29	1.084219
C8	C9	1.512500
C9	C13	1.472784
C9	H30	1.084402
C10	H31	1.092096
C10	H33	1.088162
C10	H32	1.091648
C11	H34	1.089275
C11	H35	1.091671
C11	H36	1.091526
C12	H37	1.083621
C12	C14	1.326942
C15	C17	1.464607
C15	H38	1.095257
C15	C16	1.510604
C16	C18	1.384723
C16	C19	1.390361
C18	C20	1.388624
C18	H39	1.083448
C19	H40	1.082881
C19	C21	1.385737
C20	C22	1.388927
C21	C22	1.387929
C21	H41	1.082084
C22	H42	1.082604
C23	C25	1.387410
C23	C24	1.389522
C24	H43	1.082959
C24	C26	1.387508
C25	H44	1.082893
C25	C27	1.387466
C26	H45	1.082439
C26	C28	1.388561
C27	H46	1.082370
C27	C28	1.387950
C28	H47	1.082020

Solvation input


CPCM Dielectric	-0.03181767Eh
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	-2050.68678268	Eh
Nuclear Repulsion	2675.72128258	Eh
Electronic Energy	-4726.40806526	Eh
One Electron Energy	-8126.69503623	Eh
Two Electron Energy	3400.28697097	Eh
Potential Energy	-4095.15846768	Eh
Kinetic Energy	2044.47168501	Eh
Virial Ratio	2.00303995
Dispersion correction	-0.023472078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.87941	-8.06682	-1.18741
y	36.37520	-35.24877	1.12643
z	15.36029	-13.74920	1.61110
μ [Debye]			5.83752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68678268	Eh
Final Single Point Energy	-2050.71025476
CPCM Dielectric	-0.03181767	Eh
Nuclear Repulsion	2675.72128258	Eh
Dispersion correction	-0.023472078	Eh

Report data

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