Cypermethrin_CONF400_octanol

Title:	Cypermethrin_CONF400_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456855
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_CONF400_octanol
Cl	-0.264887	-3.829076	3.175063
Cl	-2.273752	-5.823589	3.749226
O	-0.019641	-0.901464	-0.014452
O	1.464744	-2.553178	-0.246700
O	0.989003	4.225823	-2.465923
N	2.302297	0.002091	2.245014
C	-1.255526	-4.065312	-1.063630
C	-0.678325	-4.539146	0.225457
C	-0.866369	-3.057614	0.011000
C	-0.429945	-4.195509	-2.317848
C	-2.739157	-4.206289	-1.296433
C	-1.488218	-5.233299	1.250885
C	0.322996	-2.199395	-0.103663
C	-1.363106	-4.994383	2.548259
C	1.030497	0.052680	-0.042872
C	0.429511	1.418621	-0.261837
C	1.747415	0.009815	1.239181
C	0.972018	2.238447	-1.238315
C	-0.636664	1.858265	0.515380
C	0.438556	3.504009	-1.450727
C	-1.161854	3.119561	0.287884
C	-0.636799	3.949193	-0.693576
C	1.034617	5.594207	-2.409065
C	1.463921	6.268342	-1.272584
C	0.701214	6.288066	-3.562805
C	1.547373	7.652686	-1.300162
C	0.802314	7.671996	-3.579676
C	1.218382	8.360094	-2.449135
H	0.355477	-4.872558	0.173374
H	-1.705200	-2.590633	0.514748
H	-0.685940	-3.412890	-3.034185
H	-0.632212	-5.156495	-2.794618
H	0.641526	-4.145975	-2.132678
H	-3.083236	-3.470887	-2.025257
H	-3.322330	-4.063113	-0.386217
H	-2.973703	-5.196718	-1.691404
H	-2.193673	-5.994127	0.936560
H	1.749870	-0.170385	-0.835814
H	1.806491	1.901264	-1.841670
H	-1.057673	1.229190	1.289211
H	-1.999113	3.466869	0.878605
H	-1.070921	4.926548	-0.860726
H	1.738126	5.725599	-0.376371
H	0.372590	5.747473	-4.441393
H	1.881650	8.179556	-0.415984
H	0.545621	8.212283	-4.481789
H	1.291055	9.439375	-2.463857

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	1.719566
Cl2	C14	1.720227
O3	C13	1.345356
O3	C15	1.419151
O4	C13	1.203832
O5	C23	1.370324
O5	C20	1.361848
N6	C17	1.148762
C7	C10	1.507182
C7	C11	1.508387
C7	C8	1.489773
C7	C9	1.523722
C8	C12	1.479621
C8	C9	1.508738
C8	H29	1.087485
C9	C13	1.471148
C9	H30	1.084191
C10	H32	1.091657
C10	H31	1.091405
C10	H33	1.088481
C11	H35	1.090451
C11	H36	1.091771
C11	H34	1.091050
C12	C14	1.325109
C12	H37	1.084125
C15	C16	1.508285
C15	C17	1.469513
C15	H38	1.093624
C16	C18	1.385618
C16	C19	1.390713
C18	H39	1.083547
C18	C20	1.389729
C19	C21	1.385080
C19	H40	1.082496
C20	C22	1.388472
C21	H41	1.081932
C21	C22	1.388249
C22	H42	1.082416
C23	C24	1.389370
C23	C25	1.386980
C24	C26	1.387131
C24	H43	1.083031
C25	C27	1.387720
C25	H44	1.082659
C26	C28	1.388812
C26	H45	1.082176
C27	C28	1.387341
C27	H46	1.082409
C28	H47	1.081825

Solvation input


CPCM Dielectric	-0.03187857Eh
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	-2050.68499506	Eh
Nuclear Repulsion	2656.83050008	Eh
Electronic Energy	-4707.51549514	Eh
One Electron Energy	-8089.49498923	Eh
Two Electron Energy	3381.97949409	Eh
Potential Energy	-4095.16782374	Eh
Kinetic Energy	2044.48282868	Eh
Virial Ratio	2.00303361
Dispersion correction	-0.023219214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.57509	1.40259	-2.17249
y	22.62200	-21.89575	0.72625
z	-32.02384	29.81866	-2.20518
μ [Debye]			8.08195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68499506	Eh
Final Single Point Energy	-2050.70821427
CPCM Dielectric	-0.03187857	Eh
Nuclear Repulsion	2656.83050008	Eh
Dispersion correction	-0.023219214	Eh

Report data

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