Cypermethrin_theta_CONF213_gas

Title:	Cypermethrin_theta_CONF213_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421626
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF213_gas
Cl	2.030174	-5.636443	1.406537
Cl	2.047708	-7.016284	-1.125544
O	-1.422960	-0.808272	-0.940076
O	-0.377038	-1.111771	1.018871
O	-0.614243	3.848043	1.864164
N	-4.659856	-0.620674	-1.566144
C	2.031273	-1.824998	-0.865788
C	1.415679	-3.074344	-0.309113
C	0.535760	-2.042654	-0.987787
C	2.589784	-0.819849	0.112089
C	2.811459	-1.884864	-2.157588
C	1.594592	-4.388962	-0.939873
C	-0.433022	-1.286749	-0.167950
C	1.854694	-5.521898	-0.297862
C	-2.447524	-0.049964	-0.298655
C	-2.135161	1.425936	-0.336578
C	-3.683317	-0.370341	-1.015983
C	-1.520904	2.006611	0.761635
C	-2.414356	2.185794	-1.467546
C	-1.191108	3.357641	0.737700
C	-2.083828	3.528618	-1.478079
C	-1.474316	4.126397	-0.384357
C	-0.081692	5.110435	1.850843
C	-0.752036	6.127788	2.509941
C	1.129421	5.349802	1.217638
C	-0.198663	7.400026	2.538536
C	1.669462	6.625963	1.246905
C	1.007467	7.654103	1.903574
H	1.329887	-3.086941	0.771409
H	0.185350	-2.278226	-1.986485
H	2.539170	0.190097	-0.299124
H	3.639804	-1.046692	0.303218
H	2.071709	-0.819617	1.067497
H	2.873397	-0.892292	-2.606002
H	2.366508	-2.546598	-2.899850
H	3.829145	-2.232198	-1.972858
H	1.506887	-4.457092	-2.017233
H	-2.568829	-0.376878	0.738299
H	-1.290124	1.419921	1.641702
H	-2.900203	1.741253	-2.326348
H	-2.309109	4.129871	-2.348649
H	-1.235326	5.180900	-0.411687
H	-1.693066	5.919254	3.001802
H	1.644200	4.542283	0.712816
H	-0.717065	8.195430	3.057275
H	2.614653	6.816204	0.755956
H	1.434093	8.647690	1.924785

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	1.717233
Cl2	C14	1.719157
O3	C15	1.426949
O3	C13	1.343539
O4	C13	1.200956
O5	C23	1.370190
O5	C20	1.357272
N6	C17	1.148465
C7	C10	1.509471
C7	C9	1.516185
C7	C8	1.499903
C7	C11	1.510305
C8	C9	1.516325
C8	C12	1.469043
C8	H29	1.083996
C9	H30	1.084287
C9	C13	1.477181
C10	H32	1.091114
C10	H31	1.091627
C10	H33	1.086833
C11	H35	1.089416
C11	H36	1.091078
C11	H34	1.090922
C12	C14	1.327921
C12	H37	1.083069
C15	H38	1.094012
C15	C16	1.509069
C15	C17	1.464372
C16	C19	1.390835
C16	C18	1.385845
C18	H39	1.082581
C18	C20	1.390906
C19	C21	1.382945
C19	H40	1.082222
C20	C22	1.389318
C21	C22	1.387470
C21	H41	1.081734
C22	H42	1.081591
C23	C24	1.385200
C23	C25	1.387458
C24	H43	1.082105
C24	C26	1.387670
C25	C27	1.386033
C25	H44	1.082557
C26	H45	1.081896
C26	C28	1.386536
C27	H46	1.081947
C27	C28	1.387993
C28	H47	1.081515

Total SCF energy

	Value	Units
Total Energy	-2050.66207107	Eh
Nuclear Repulsion	2657.82357611	Eh
Electronic Energy	-4708.48564717	Eh
One Electron Energy	-8090.88174421	Eh
Two Electron Energy	3382.39609704	Eh
Potential Energy	-4095.18489586	Eh
Kinetic Energy	2044.52282479	Eh
Virial Ratio	2.00300278
Dispersion correction	-0.022763115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.76706	-4.25782	1.50924
y	44.00879	-42.27747	1.73132
z	-4.61435	4.29047	-0.32388
μ [Debye]			5.89575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66207107	Eh
Final Single Point Energy	-2050.68483418
Nuclear Repulsion	2657.82357611	Eh
Dispersion correction	-0.022763115	Eh

Report data

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