Cypermethrin_CONF36_octanol

Title:	Cypermethrin_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456838
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_CONF36_octanol
Cl	-3.775542	-3.511887	-1.392908
Cl	-3.274536	-5.907638	0.133174
O	1.889517	-1.073311	0.115334
O	0.103961	-0.130829	-0.847803
O	1.799526	4.526817	-0.029807
N	4.944300	-1.623587	-0.983631
C	-1.368469	-1.313808	1.655368
C	-1.598384	-2.206242	0.471626
C	-0.182871	-1.803207	0.844229
C	-1.840146	0.116157	1.553186
C	-1.483676	-1.873329	3.052787
C	-1.983706	-3.614770	0.621857
C	0.567361	-0.910482	-0.055759
C	-2.885385	-4.248422	-0.117244
C	2.757282	-0.235328	-0.649434
C	3.000273	1.069731	0.066410
C	3.983975	-1.015324	-0.823749
C	2.322086	2.199673	-0.368399
C	3.823532	1.127573	1.185755
C	2.442458	3.385134	0.345589
C	3.965515	2.327725	1.863309
C	3.269014	3.456530	1.457616
C	0.532874	4.466760	-0.548408
C	0.226809	5.363176	-1.562062
C	-0.431902	3.594231	-0.057091
C	-1.056510	5.385084	-2.089437
C	-1.706514	3.619004	-0.603854
C	-2.025973	4.509903	-1.619985
H	-1.996873	-1.699564	-0.400058
H	0.419368	-2.562061	1.330823
H	-2.850580	0.191256	1.959606
H	-1.875240	0.485751	0.531269
H	-1.201104	0.780532	2.138198
H	-2.530675	-1.927112	3.357213
H	-0.966541	-1.223448	3.760762
H	-1.054893	-2.869409	3.155092
H	-1.494975	-4.194979	1.395405
H	2.347948	-0.053806	-1.647816
H	1.698842	2.147353	-1.251910
H	4.356641	0.249692	1.529991
H	4.613403	2.384674	2.727927
H	3.367106	4.388972	1.999159
H	0.987135	6.040395	-1.930959
H	-0.203414	2.901687	0.743467
H	-1.293436	6.086960	-2.878619
H	-2.456107	2.936651	-0.223265
H	-3.022719	4.523495	-2.040747

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	1.721099
Cl2	C14	1.722540
O3	C13	1.343087
O3	C15	1.428321
O4	C13	1.204131
O5	C20	1.362983
O5	C23	1.370022
N6	C17	1.147942
C7	C11	1.509674
C7	C8	1.500181
C7	C10	1.509212
C7	C9	1.517597
C8	C12	1.467990
C8	H29	1.084135
C8	C9	1.518205
C9	C13	1.473019
C9	H30	1.084124
C10	H33	1.091791
C10	H32	1.087265
C10	H31	1.091693
C11	H35	1.091331
C11	H36	1.089264
C11	H34	1.091684
C12	H37	1.083456
C12	C14	1.326955
C15	C17	1.464089
C15	H38	1.094199
C15	C16	1.508196
C16	C19	1.390696
C16	C18	1.387719
C18	H39	1.082480
C18	C20	1.389095
C19	C21	1.385498
C19	H40	1.083226
C20	C22	1.387406
C21	H41	1.081927
C21	C22	1.387048
C22	H42	1.082746
C23	C24	1.387347
C23	C25	1.390501
C24	H43	1.082962
C24	C26	1.387628
C25	H44	1.082921
C25	C27	1.387155
C26	H45	1.082392
C26	C28	1.387871
C27	H46	1.082748
C27	C28	1.388624
C28	H47	1.082002

Solvation input


CPCM Dielectric	-0.03035674Eh
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	-2050.68615580	Eh
Nuclear Repulsion	2762.08874127	Eh
Electronic Energy	-4812.77489706	Eh
One Electron Energy	-8299.24924326	Eh
Two Electron Energy	3486.47434620	Eh
Potential Energy	-4095.15392794	Eh
Kinetic Energy	2044.46777214	Eh
Virial Ratio	2.00304157
Dispersion correction	-0.025148572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.55374	-7.53324	-0.97950
y	30.25763	-29.35160	0.90603
z	15.07559	-13.44641	1.62918
μ [Debye]			5.35260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6861558	Eh
Final Single Point Energy	-2050.71130437
CPCM Dielectric	-0.03035674	Eh
Nuclear Repulsion	2762.08874127	Eh
Dispersion correction	-0.025148572	Eh

Report data

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