Cypermethrin_CONF65_octanol

Title:	Cypermethrin_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456884
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_CONF65_octanol
Cl	-2.539886	-4.707360	-1.811494
Cl	-3.490840	-5.922055	0.625190
O	1.867281	-1.103060	1.178825
O	1.168623	-1.412749	-0.920173
O	0.926823	3.789223	0.670613
N	4.715204	-0.435650	2.709825
C	-1.592106	-1.070174	0.645851
C	-1.415940	-2.453952	0.084438
C	-0.312506	-1.841954	0.917125
C	-1.600242	0.085580	-0.324489
C	-2.495878	-0.846133	1.833698
C	-2.144972	-3.608826	0.622106
C	0.948472	-1.453123	0.261757
C	-2.653155	-4.601522	-0.097007
C	3.079804	-0.564220	0.677216
C	2.901079	0.815135	0.080918
C	3.980404	-0.500874	1.829997
C	1.982792	1.697438	0.635013
C	3.657197	1.184874	-1.020735
C	1.822054	2.952802	0.069953
C	3.500765	2.453653	-1.560791
C	2.585448	3.344476	-1.024512
C	0.099775	4.568742	-0.092868
C	-0.494220	4.098512	-1.258156
C	-0.173100	5.845462	0.376819
C	-1.355729	4.929191	-1.960123
C	-1.046177	6.659780	-0.329791
C	-1.634490	6.210376	-1.503814
H	-1.214683	-2.482564	-0.980247
H	-0.202109	-2.198867	1.935293
H	-2.622142	0.273809	-0.658716
H	-0.996111	-0.088034	-1.212710
H	-1.240726	0.996656	0.158380
H	-3.538422	-0.788881	1.514917
H	-2.247699	0.097812	2.321847
H	-2.419382	-1.629169	2.587030
H	-2.279635	-3.669312	1.695695
H	3.535920	-1.233588	-0.060226
H	1.384741	1.424093	1.496211
H	4.361596	0.488314	-1.457634
H	4.093121	2.751451	-2.415764
H	2.470794	4.330790	-1.456160
H	-0.296529	3.096761	-1.619651
H	0.292172	6.195093	1.289910
H	-1.815445	4.564919	-2.869777
H	-1.258335	7.655104	0.038708
H	-2.307741	6.851539	-2.057214

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	1.721481
Cl2	C14	1.722525
O3	C13	1.344533
O3	C15	1.418511
O4	C13	1.202936
O5	C23	1.369146
O5	C20	1.364489
N6	C17	1.148165
C7	C9	1.518753
C7	C11	1.509297
C7	C8	1.503682
C7	C10	1.509103
C8	C9	1.511779
C8	C12	1.467756
C8	H29	1.083918
C9	C13	1.473351
C9	H30	1.084546
C10	H32	1.088142
C10	H31	1.091521
C10	H33	1.092004
C11	H36	1.089269
C11	H34	1.091695
C11	H35	1.091290
C12	C14	1.326958
C12	H37	1.083691
C15	C17	1.464239
C15	H38	1.095407
C15	C16	1.513319
C16	C19	1.386384
C16	C18	1.388788
C18	H39	1.083533
C18	C20	1.386026
C19	H40	1.082707
C19	C21	1.387779
C20	C22	1.390695
C21	C22	1.385267
C21	H41	1.081919
C22	H42	1.082719
C23	C25	1.387473
C23	C24	1.389907
C24	C26	1.387438
C24	H43	1.083174
C25	H44	1.082800
C25	C27	1.387327
C26	C28	1.388294
C26	H45	1.082360
C27	H46	1.082346
C27	C28	1.387950
C28	H47	1.081947

Solvation input


CPCM Dielectric	-0.03197278Eh
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	-2050.68611449	Eh
Nuclear Repulsion	2740.14388702	Eh
Electronic Energy	-4790.83000151	Eh
One Electron Energy	-8255.38468519	Eh
Two Electron Energy	3464.55468369	Eh
Potential Energy	-4095.15841283	Eh
Kinetic Energy	2044.47229834	Eh
Virial Ratio	2.00303933
Dispersion correction	-0.025045199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.22993	-3.37478	-1.14485
y	39.29275	-38.03499	1.25776
z	0.14905	-0.91264	-0.76360
μ [Debye]			4.73875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68611449	Eh
Final Single Point Energy	-2050.71115969
CPCM Dielectric	-0.03197278	Eh
Nuclear Repulsion	2740.14388702	Eh
Dispersion correction	-0.025045199	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License