Cypermethrin_CONF101_octanol

Title:	Cypermethrin_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456753
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_CONF101_octanol
Cl	-0.196521	-0.231294	-2.317020
Cl	-2.039219	-1.329554	-4.252452
O	2.006712	-1.796901	0.465677
O	0.361069	-0.966546	1.724806
O	0.576904	3.555172	0.445168
N	3.153813	-0.529392	3.467653
C	-1.364991	-3.307109	0.549933
C	-1.529140	-2.086258	-0.283339
C	-0.129652	-2.587153	0.033637
C	-1.744480	-3.247616	2.008256
C	-1.614145	-4.656562	-0.078789
C	-1.997756	-2.112690	-1.685500
C	0.721050	-1.710093	0.848459
C	-1.487515	-1.327408	-2.623890
C	2.907335	-0.773401	0.878633
C	2.600941	0.521177	0.164078
C	2.985974	-0.638784	2.336247
C	1.780429	1.492649	0.720080
C	3.086649	0.671968	-1.130481
C	1.402658	2.586487	-0.047452
C	2.737814	1.791799	-1.868580
C	1.879924	2.744730	-1.340267
C	-0.476267	3.191935	1.245073
C	-0.745785	3.987142	2.348864
C	-1.277966	2.096536	0.946439
C	-1.828184	3.679587	3.162006
C	-2.345561	1.791930	1.776945
C	-2.626521	2.578629	2.886167
H	-1.812491	-1.189733	0.264147
H	0.387625	-3.089528	-0.775453
H	-2.779144	-3.572983	2.127418
H	-1.666194	-2.250527	2.434284
H	-1.119879	-3.918940	2.599673
H	-1.300512	-4.700504	-1.122289
H	-2.675894	-4.907195	-0.038219
H	-1.070955	-5.434109	0.460680
H	-2.809354	-2.777090	-1.958724
H	3.886345	-1.136674	0.559119
H	1.423449	1.398922	1.737132
H	3.733687	-0.082359	-1.560407
H	3.121642	1.917019	-2.872327
H	1.585181	3.607423	-1.924494
H	-0.114437	4.839141	2.567860
H	-1.077657	1.482509	0.077496
H	-2.038207	4.301842	4.022330
H	-2.965868	0.934836	1.547950
H	-3.461714	2.335736	3.529757

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	1.721134
Cl2	C14	1.719476
O3	C15	1.424502
O3	C13	1.344241
O4	C13	1.204339
O5	C20	1.364879
O5	C23	1.371480
N6	C17	1.149007
C7	C8	1.487200
C7	C10	1.508064
C7	C11	1.509434
C7	C9	1.520184
C8	H29	1.088019
C8	C12	1.478633
C8	C9	1.519847
C9	H30	1.083782
C9	C13	1.468626
C10	H32	1.087113
C10	H31	1.091143
C10	H33	1.091135
C11	H36	1.091174
C11	H34	1.090499
C11	H35	1.091684
C12	H37	1.083868
C12	C14	1.325741
C15	C16	1.510099
C15	H38	1.092024
C15	C17	1.465928
C16	C18	1.387853
C16	C19	1.390875
C18	C20	1.388632
C18	H39	1.081949
C19	C21	1.385820
C19	H40	1.082822
C20	C22	1.387153
C21	H41	1.081902
C21	C22	1.386783
C22	H42	1.082790
C23	C24	1.386848
C23	C25	1.389893
C24	H43	1.082803
C24	C26	1.388300
C25	H44	1.082689
C25	C27	1.386465
C26	H45	1.082344
C26	C28	1.387637
C27	H46	1.082511
C27	C28	1.388599
C28	H47	1.082013

Solvation input


CPCM Dielectric	-0.03245789Eh
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	-2050.67997205	Eh
Nuclear Repulsion	2985.72441964	Eh
Electronic Energy	-5036.40439169	Eh
One Electron Energy	-8747.71945167	Eh
Two Electron Energy	3711.31505998	Eh
Potential Energy	-4095.17627322	Eh
Kinetic Energy	2044.49630118	Eh
Virial Ratio	2.00302454
Dispersion correction	-0.030075809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.48065	6.76060	-0.72005
y	-9.15812	7.61887	-1.53925
z	19.83418	-21.71618	-1.88199
μ [Debye]			6.44518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67997205	Eh
Final Single Point Energy	-2050.71004785
CPCM Dielectric	-0.03245789	Eh
Nuclear Repulsion	2985.72441964	Eh
Dispersion correction	-0.030075809	Eh

Report data

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