Cypermethrin_CONF420_octanol

Title:	Cypermethrin_CONF420_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456864
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_CONF420_octanol
Cl	0.885915	-3.574066	2.552979
Cl	-0.737525	-5.427274	4.061766
O	-0.052039	-0.578405	-0.035001
O	0.628616	-2.212064	-1.392084
O	0.777822	5.204510	-0.644779
N	3.359128	-0.598484	-0.115843
C	-2.147754	-3.501363	-0.575257
C	-1.039397	-4.101006	0.217901
C	-1.166647	-2.594697	0.155726
C	-2.113880	-3.619966	-2.078257
C	-3.545209	-3.512605	-0.004738
C	-1.266466	-4.784663	1.510424
C	-0.115287	-1.827237	-0.525768
C	-0.479870	-4.619988	2.564921
C	0.936446	0.290279	-0.560525
C	0.789680	1.623552	0.132788
C	2.284337	-0.243233	-0.312924
C	0.818179	2.785212	-0.625782
C	0.661984	1.677099	1.515972
C	0.703839	4.015444	0.012825
C	0.547806	2.911063	2.135233
C	0.561174	4.080828	1.392095
C	0.383848	5.322075	-1.951420
C	1.226549	6.016501	-2.806624
C	-0.840376	4.837331	-2.395268
C	0.836874	6.230694	-4.121237
C	-1.210941	5.048123	-3.715505
C	-0.378194	5.744028	-4.582324
H	-0.217599	-4.507181	-0.367637
H	-1.570850	-2.109973	1.036934
H	-2.587473	-2.755972	-2.548840
H	-2.670899	-4.507973	-2.385532
H	-1.107144	-3.714474	-2.480153
H	-4.048463	-4.452869	-0.241554
H	-4.138766	-2.703717	-0.434808
H	-3.559928	-3.390590	1.079336
H	-2.101727	-5.471376	1.598455
H	0.821263	0.407511	-1.642800
H	0.936372	2.723424	-1.700936
H	0.653264	0.771890	2.109423
H	0.442370	2.965611	3.210642
H	0.469589	5.043833	1.878438
H	2.174433	6.392823	-2.442672
H	-1.503637	4.307525	-1.722421
H	1.492256	6.777263	-4.787091
H	-2.164038	4.671394	-4.063680
H	-0.677037	5.909211	-5.609061

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	1.720309
Cl2	C14	1.720070
O3	C13	1.343292
O3	C15	1.417000
O4	C13	1.204984
O5	C20	1.360807
O5	C23	1.369798
N6	C17	1.149008
C7	C9	1.522810
C7	C11	1.509470
C7	C10	1.508053
C7	C8	1.489002
C8	C12	1.479717
C8	H29	1.087743
C8	C9	1.512952
C9	C13	1.469281
C9	H30	1.083912
C10	H33	1.088104
C10	H32	1.092357
C10	H31	1.091890
C11	H34	1.092448
C11	H35	1.091591
C11	H36	1.091018
C12	H37	1.084889
C12	C14	1.325826
C15	C17	1.470630
C15	H38	1.094682
C15	C16	1.509914
C16	C18	1.387694
C16	C19	1.390098
C18	C20	1.390814
C18	H39	1.083394
C19	H40	1.082434
C19	C21	1.385348
C20	C22	1.388169
C21	C22	1.385923
C21	H41	1.081941
C22	H42	1.082726
C23	C24	1.386992
C23	C25	1.389497
C24	H43	1.082850
C24	C26	1.387780
C25	H44	1.083205
C25	C27	1.387363
C26	H45	1.082416
C26	C28	1.387745
C27	C28	1.388930
C27	H46	1.082379
C28	H47	1.082027

Solvation input


CPCM Dielectric	-0.03304244Eh
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	-2050.68438754	Eh
Nuclear Repulsion	2708.91612262	Eh
Electronic Energy	-4759.60051016	Eh
One Electron Energy	-8193.50731157	Eh
Two Electron Energy	3433.90680141	Eh
Potential Energy	-4095.15155675	Eh
Kinetic Energy	2044.46716921	Eh
Virial Ratio	2.00304100
Dispersion correction	-0.023620224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.31379	15.14357	-3.17022
y	18.84042	-18.22433	0.61609
z	-27.38132	26.65758	-0.72374
μ [Debye]			8.41242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68438754	Eh
Final Single Point Energy	-2050.70800776
CPCM Dielectric	-0.03304244	Eh
Nuclear Repulsion	2708.91612262	Eh
Dispersion correction	-0.023620224	Eh

Report data

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