Cypermethrin_CONF417_octanol

Title:	Cypermethrin_CONF417_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456861
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_CONF417_octanol
Cl	-3.473317	-1.434340	0.362993
Cl	-4.759838	-3.921379	-0.331448
O	1.425356	-1.536383	-0.295525
O	2.228263	-3.124780	-1.635118
O	1.031008	3.982664	-1.225159
N	4.831585	-1.395157	-0.257198
C	0.211157	-3.918692	1.249095
C	-0.836997	-3.163753	0.482512
C	0.404022	-3.667284	-0.233790
C	1.011486	-3.158526	2.279427
C	-0.020419	-5.359154	1.638637
C	-2.130196	-3.765083	0.136819
C	1.433030	-2.777123	-0.798328
C	-3.287848	-3.120107	0.068037
C	2.391024	-0.623965	-0.802525
C	2.137900	0.716551	-0.162329
C	3.751687	-1.085447	-0.495648
C	1.674500	1.759253	-0.947515
C	2.349340	0.900077	1.200237
C	1.433722	3.002554	-0.372548
C	2.107263	2.143066	1.759330
C	1.657208	3.202906	0.983014
C	0.306886	5.058649	-0.782980
C	0.690893	6.310101	-1.241399
C	-0.810744	4.910384	0.028924
C	-0.055102	7.425022	-0.885668
C	-1.537983	6.035722	0.388817
C	-1.166435	7.294228	-0.065399
H	-0.858073	-2.098514	0.679710
H	0.269419	-4.546191	-0.853954
H	1.021603	-2.083452	2.114912
H	2.044796	-3.509467	2.310398
H	0.578640	-3.328550	3.266738
H	0.932290	-5.839328	1.868851
H	-0.495486	-5.947210	0.854361
H	-0.645701	-5.419199	2.531348
H	-2.153061	-4.824911	-0.085761
H	2.309277	-0.543613	-1.890940
H	1.504421	1.617797	-2.008084
H	2.712062	0.089647	1.820252
H	2.280809	2.300292	2.815573
H	1.494319	4.169690	1.440992
H	1.560753	6.407830	-1.878612
H	-1.118537	3.931909	0.375971
H	0.241334	8.400497	-1.248844
H	-2.406782	5.922800	1.024419
H	-1.742139	8.166201	0.215425

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	1.721397
Cl2	C14	1.722899
O3	C13	1.338770
O3	C15	1.421995
O4	C13	1.205603
O5	C20	1.360051
O5	C23	1.370262
N6	C17	1.148459
C7	C8	1.502068
C7	C11	1.510067
C7	C9	1.516361
C7	C10	1.509955
C8	C12	1.467469
C8	C9	1.518802
C8	H29	1.083543
C9	H30	1.084066
C9	C13	1.473074
C10	H31	1.087636
C10	H32	1.091718
C10	H33	1.091351
C11	H36	1.091566
C11	H35	1.089306
C11	H34	1.091430
C12	C14	1.326983
C12	H37	1.083190
C15	H38	1.094434
C15	C17	1.469198
C15	C16	1.506952
C16	C19	1.391034
C16	C18	1.385094
C18	H39	1.083394
C18	C20	1.390812
C19	H40	1.082951
C19	C21	1.384272
C20	C22	1.388393
C21	H41	1.081891
C21	C22	1.388696
C22	H42	1.082103
C23	C24	1.386990
C23	C25	1.389341
C24	H43	1.082704
C24	C26	1.387841
C25	C27	1.387366
C25	H44	1.082863
C26	H45	1.082277
C26	C28	1.387447
C27	H46	1.082383
C27	C28	1.388595
C28	H47	1.081958

Solvation input


CPCM Dielectric	-0.03414207Eh
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	-2050.68477189	Eh
Nuclear Repulsion	2699.99663004	Eh
Electronic Energy	-4750.68140194	Eh
One Electron Energy	-8174.89922354	Eh
Two Electron Energy	3424.21782160	Eh
Potential Energy	-4095.15642070	Eh
Kinetic Energy	2044.47164880	Eh
Virial Ratio	2.00303899
Dispersion correction	-0.023371658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.24641	-19.89786	-1.65145
y	9.85077	-8.95088	0.89989
z	12.37682	-11.06096	1.31586
μ [Debye]			5.83429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68477189	Eh
Final Single Point Energy	-2050.70814355
CPCM Dielectric	-0.03414207	Eh
Nuclear Repulsion	2699.99663004	Eh
Dispersion correction	-0.023371658	Eh

Report data

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