Cypermethrin_zeta_CONF351_gas

Title:	Cypermethrin_zeta_CONF351_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457989
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_zeta_CONF351_gas
Cl	-2.026977	1.921930	-2.349752
Cl	-4.691892	2.836338	-1.715901
O	1.233665	0.718561	0.060565
O	1.692133	2.827221	-0.534662
O	1.629765	-4.344549	0.955734
N	2.161634	-0.128672	-3.061165
C	-0.643595	3.433879	1.499633
C	-1.111609	3.565127	0.090039
C	-0.397146	2.303501	0.511788
C	0.493825	4.303959	1.975314
C	-1.659533	3.129260	2.574711
C	-2.546889	3.517109	-0.266596
C	0.940237	2.029371	-0.047662
C	-3.023902	2.846084	-1.306783
C	2.464961	0.282836	-0.494544
C	2.883172	-0.988352	0.198056
C	2.289257	0.062248	-1.935674
C	2.009853	-2.068574	0.247639
C	4.142420	-1.071424	0.769787
C	2.405464	-3.232829	0.889604
C	4.532585	-2.247965	1.395033
C	3.669612	-3.324576	1.464671
C	0.265910	-4.242720	0.932203
C	-0.416423	-3.394938	1.795587
C	-0.425279	-5.065459	0.057079
C	-1.801890	-3.374574	1.770568
C	-1.811968	-5.042868	0.050337
C	-2.505510	-4.196006	0.901203
H	-0.512074	4.220793	-0.537079
H	-1.010115	1.422117	0.660219
H	1.054745	3.808586	2.769825
H	0.096652	5.233995	2.385140
H	1.190910	4.563203	1.182422
H	-2.115822	4.049399	2.945022
H	-1.183141	2.634295	3.421997
H	-2.460918	2.479997	2.221095
H	-3.250275	4.087467	0.328755
H	3.238709	1.045841	-0.369820
H	1.034226	-2.003321	-0.218081
H	4.819129	-0.227564	0.728372
H	5.515058	-2.321195	1.841167
H	3.963806	-4.242439	1.956099
H	0.127121	-2.759794	2.483519
H	0.123400	-5.720862	-0.606310
H	-2.334435	-2.715715	2.443691
H	-2.350412	-5.688250	-0.630841
H	-3.586727	-4.177533	0.889749

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	1.713390
Cl2	C14	1.717458
O3	C13	1.347604
O3	C15	1.419187
O4	C13	1.199617
O5	C23	1.367854
O5	C20	1.357204
N6	C17	1.148681
C7	C11	1.510204
C7	C8	1.491046
C7	C9	1.521292
C7	C10	1.508985
C8	C12	1.479704
C8	H29	1.087482
C8	C9	1.509977
C9	H30	1.083790
C9	C13	1.475373
C10	H33	1.087112
C10	H31	1.091455
C10	H32	1.091179
C11	H36	1.090323
C11	H35	1.090795
C11	H34	1.091781
C12	H37	1.083745
C12	C14	1.326576
C15	C16	1.506823
C15	C17	1.468464
C15	H38	1.093809
C16	C18	1.389973
C16	C19	1.385454
C18	C20	1.387125
C18	H39	1.083052
C19	C21	1.388312
C19	H40	1.082474
C20	C22	1.391830
C21	H41	1.081504
C21	C22	1.381544
C22	H42	1.081908
C23	C24	1.389152
C23	C25	1.385815
C24	C26	1.385843
C24	H43	1.082635
C25	H44	1.081983
C25	C27	1.386889
C26	H45	1.082032
C26	C28	1.387670
C27	H46	1.081870
C27	C28	1.386416
C28	H47	1.081435

Total SCF energy

	Value	Units
Total Energy	-2050.65945480	Eh
Nuclear Repulsion	2784.32951050	Eh
Electronic Energy	-4834.98896530	Eh
One Electron Energy	-8344.17745146	Eh
Two Electron Energy	3509.18848616	Eh
Potential Energy	-4095.19564492	Eh
Kinetic Energy	2044.53619012	Eh
Virial Ratio	2.00299494
Dispersion correction	-0.023890227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.87740	-12.19156	-0.31416
y	-3.09755	3.21185	0.11430
z	27.79986	-25.54743	2.25242
μ [Debye]			5.78792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6594548	Eh
Final Single Point Energy	-2050.68334503
Nuclear Repulsion	2784.3295105	Eh
Dispersion correction	-0.023890227	Eh

Report data

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