Cypermethrin_CONF403_octanol

Title:	Cypermethrin_CONF403_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456856
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_CONF403_octanol
Cl	-1.684300	-2.825252	2.800915
Cl	-4.215881	-4.175364	2.466767
O	0.977363	-1.066817	-0.208768
O	1.813183	-2.934357	0.678424
O	-0.201044	3.687228	-1.052220
N	2.409762	-0.031303	2.684640
C	-0.500281	-4.131581	-1.198610
C	-0.795493	-4.286453	0.253593
C	-0.392300	-2.929860	-0.268058
C	0.742357	-4.775711	-1.758233
C	-1.645779	-4.075035	-2.178060
C	-2.170535	-4.489912	0.760320
C	0.907211	-2.365443	0.126214
C	-2.631222	-3.904834	1.856180
C	2.175122	-0.374572	0.100402
C	2.130860	0.967258	-0.586114
C	2.294877	-0.203134	1.554945
C	0.996666	1.763320	-0.485460
C	3.233341	1.397663	-1.309614
C	0.963714	2.987358	-1.136614
C	3.189549	2.630006	-1.946276
C	2.059254	3.427135	-1.873919
C	-0.186200	5.054785	-1.157069
C	-1.038511	5.641394	-2.079316
C	0.612816	5.831141	-0.327302
C	-1.092377	7.025936	-2.169730
C	0.557129	7.212630	-0.435806
C	-0.292479	7.814857	-1.355416
H	-0.026263	-4.793875	0.831398
H	-1.181194	-2.195363	-0.386997
H	1.115980	-4.216896	-2.618161
H	0.510375	-5.786751	-2.098741
H	1.549332	-4.856522	-1.031899
H	-1.943936	-5.081400	-2.478709
H	-1.350907	-3.534969	-3.079211
H	-2.524472	-3.575208	-1.768962
H	-2.828221	-5.170698	0.231509
H	3.052570	-0.934266	-0.237019
H	0.134101	1.443713	0.087723
H	4.116354	0.775818	-1.382463
H	4.041357	2.970087	-2.520140
H	2.036200	4.375230	-2.395536
H	-1.656835	5.020770	-2.715861
H	1.268597	5.366373	0.399007
H	-1.759223	7.486170	-2.887542
H	1.178761	7.820554	0.208824
H	-0.332774	8.893434	-1.433118

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	1.718919
Cl2	C14	1.719636
O3	C15	1.417539
O3	C13	1.342968
O4	C13	1.203904
O5	C23	1.371651
O5	C20	1.361470
N6	C17	1.148449
C7	C9	1.523719
C7	C11	1.508206
C7	C8	1.489976
C7	C10	1.507392
C8	C9	1.508320
C8	C12	1.479496
C8	H29	1.087681
C9	H30	1.084429
C9	C13	1.470628
C10	H32	1.091771
C10	H33	1.088715
C10	H31	1.091487
C11	H35	1.091189
C11	H36	1.090546
C11	H34	1.091814
C12	H37	1.084279
C12	C14	1.324937
C15	C16	1.507903
C15	C17	1.469499
C15	H38	1.094087
C16	C18	1.389331
C16	C19	1.387143
C18	C20	1.386851
C18	H39	1.083838
C19	C21	1.387777
C19	H40	1.082456
C20	C22	1.391844
C21	H41	1.081920
C21	C22	1.384997
C22	H42	1.082358
C23	C24	1.386032
C23	C25	1.389125
C24	C26	1.388536
C24	H43	1.082907
C25	C27	1.386862
C25	H44	1.083320
C26	C28	1.387566
C26	H45	1.082475
C27	H46	1.082380
C27	C28	1.389314
C28	H47	1.082123

Solvation input


CPCM Dielectric	-0.03252693Eh
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	-2050.68525171	Eh
Nuclear Repulsion	2689.31718025	Eh
Electronic Energy	-4740.00243196	Eh
One Electron Energy	-8154.64461362	Eh
Two Electron Energy	3414.64218166	Eh
Potential Energy	-4095.17836171	Eh
Kinetic Energy	2044.49310999	Eh
Virial Ratio	2.00302869
Dispersion correction	-0.023277940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.73157	-13.86011	-0.12854
y	13.39775	-13.01996	0.37780
z	-30.85116	27.46646	-3.38470
μ [Debye]			8.66281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68525171	Eh
Final Single Point Energy	-2050.70852965
CPCM Dielectric	-0.03252693	Eh
Nuclear Repulsion	2689.31718025	Eh
Dispersion correction	-0.023277940	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License