Cypermethrin_CONF67_gas

Title:	Cypermethrin_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456731
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_CONF67_gas
Cl	-2.537061	-4.697522	-1.866004
Cl	-3.586677	-5.840453	0.565793
O	1.823561	-0.987266	1.364120
O	1.396429	-1.537935	-0.761492
O	0.962502	3.943187	0.707644
N	4.481045	-0.087518	3.114117
C	-1.529131	-1.096450	0.429561
C	-1.283495	-2.523551	0.022017
C	-0.290540	-1.825373	0.916467
C	-1.415936	-0.029552	-0.632133
C	-2.573867	-0.781738	1.473431
C	-2.085496	-3.629835	0.562606
C	1.037762	-1.464324	0.379567
C	-2.653625	-4.590465	-0.155944
C	3.058190	-0.421240	0.949043
C	2.859488	0.897153	0.237576
C	3.842505	-0.243541	2.172618
C	1.999388	1.842449	0.780848
C	3.508793	1.147699	-0.959240
C	1.790448	3.039444	0.116155
C	3.306456	2.357499	-1.606901
C	2.448915	3.307008	-1.079718
C	0.068543	4.644152	-0.050703
C	-0.156163	5.968067	0.296878
C	-0.637711	4.058281	-1.094510
C	-1.096214	6.707799	-0.403541
C	-1.568282	4.813268	-1.791687
C	-1.802145	6.137769	-1.452831
H	-0.952913	-2.649122	-1.002757
H	-0.293837	-2.083732	1.970082
H	-1.104041	0.919522	-0.190889
H	-2.390525	0.127107	-1.096911
H	-0.710982	-0.283999	-1.420138
H	-2.597675	-1.503427	2.289063
H	-3.567855	-0.757911	1.024159
H	-2.384868	0.198291	1.913567
H	-2.237606	-3.677939	1.633954
H	3.602280	-1.112282	0.296327
H	1.485701	1.661317	1.717042
H	4.160365	0.400723	-1.393244
H	3.816293	2.560661	-2.538833
H	2.292680	4.246940	-1.593068
H	0.401283	6.406655	1.114188
H	-0.467723	3.023484	-1.363808
H	-1.269963	7.739960	-0.129631
H	-2.118153	4.356194	-2.603899
H	-2.530933	6.719997	-1.999904

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	1.717368
Cl2	C14	1.718709
O3	C15	1.420205
O3	C13	1.347000
O4	C13	1.198364
O5	C20	1.360921
O5	C23	1.365871
N6	C17	1.148258
C7	C8	1.504343
C7	C11	1.510027
C7	C10	1.509397
C7	C9	1.517404
C8	C12	1.469458
C8	H29	1.084073
C8	C9	1.507797
C9	H30	1.084834
C9	C13	1.477499
C10	H33	1.087500
C10	H31	1.092115
C10	H32	1.091047
C11	H34	1.089338
C11	H35	1.091066
C11	H36	1.090824
C12	H37	1.083161
C12	C14	1.327364
C15	C17	1.464194
C15	C16	1.511234
C15	H38	1.095268
C16	C19	1.384463
C16	C18	1.388705
C18	C20	1.385016
C18	H39	1.083117
C19	C21	1.387091
C19	H40	1.082071
C20	C22	1.391144
C21	C22	1.383787
C21	H41	1.081529
C22	H42	1.082317
C23	C24	1.387104
C23	C25	1.389810
C24	H43	1.082174
C24	C26	1.386177
C25	H44	1.082692
C25	C27	1.386371
C26	H45	1.081930
C26	C28	1.387185
C27	H46	1.082110
C27	C28	1.387018
C28	H47	1.081393

Total SCF energy

	Value	Units
Total Energy	-2050.65968019	Eh
Nuclear Repulsion	2743.79487605	Eh
Electronic Energy	-4794.45455625	Eh
One Electron Energy	-8262.53448588	Eh
Two Electron Energy	3468.07992964	Eh
Potential Energy	-4095.19802551	Eh
Kinetic Energy	2044.53834532	Eh
Virial Ratio	2.00299399
Dispersion correction	-0.025233011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.31219	-3.31675	-1.00456
y	38.30445	-37.34871	0.95574
z	-1.54455	0.60822	-0.93633
μ [Debye]			4.25271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65968019	Eh
Final Single Point Energy	-2050.6849132
Nuclear Repulsion	2743.79487605	Eh
Dispersion correction	-0.025233011	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License