Cypermethrin_theta_CONF332_gas

Title:	Cypermethrin_theta_CONF332_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457589
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_theta_CONF332_gas
Cl	1.473261	-3.309536	-2.741801
Cl	3.853296	-4.834668	-2.156341
O	-0.604610	-0.359415	-0.743416
O	-1.762913	-2.177994	-0.136705
O	-1.844074	4.106984	1.965378
N	-1.203373	1.824836	-3.160097
C	0.812242	-2.801696	1.529824
C	0.817490	-3.591793	0.264932
C	0.604308	-2.098092	0.197216
C	-0.330482	-2.979577	2.499004
C	2.130121	-2.511460	2.207976
C	2.059138	-4.183579	-0.279737
C	-0.716779	-1.593697	-0.223923
C	2.414282	-4.115436	-1.555859
C	-1.813014	0.283680	-1.140801
C	-2.407972	1.057138	0.009524
C	-1.455960	1.146612	-2.268262
C	-1.820754	2.250968	0.415679
C	-3.500931	0.539812	0.686715
C	-2.336962	2.926828	1.511767
C	-4.014131	1.231971	1.775213
C	-3.438704	2.416696	2.193086
C	-0.604452	4.526556	1.559374
C	0.536893	3.840548	1.951393
C	-0.513479	5.673905	0.789148
C	1.779389	4.313348	1.560881
C	0.736711	6.142635	0.411965
C	1.884211	5.463539	0.791443
H	-0.081430	-4.175680	0.081621
H	1.442405	-1.502005	-0.144205
H	-1.261994	-3.256825	2.013017
H	-0.506194	-2.062590	3.063938
H	-0.081066	-3.764772	3.214747
H	2.413836	-3.336266	2.864668
H	2.052097	-1.614208	2.823326
H	2.943405	-2.356108	1.498704
H	2.709586	-4.731218	0.392333
H	-2.535906	-0.453036	-1.503732
H	-0.976359	2.653583	-0.130592
H	-3.942186	-0.397409	0.376244
H	-4.869850	0.839185	2.307611
H	-3.835073	2.958736	3.041533
H	0.452155	2.947849	2.557883
H	-1.415256	6.193788	0.493912
H	2.671144	3.781180	1.864110
H	0.810097	7.039386	-0.188506
H	2.856779	5.828979	0.491240

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	1.715067
Cl2	C14	1.717159
O3	C13	1.343840
O3	C15	1.425386
O4	C13	1.201418
O5	C20	1.357008
O5	C23	1.370235
N6	C17	1.148546
C7	C10	1.508897
C7	C8	1.491386
C7	C11	1.510276
C7	C9	1.521230
C8	C12	1.479380
C8	H29	1.087467
C8	C9	1.510356
C9	H30	1.083649
C9	C13	1.475481
C10	H33	1.091342
C10	H32	1.091279
C10	H31	1.086630
C11	H36	1.090244
C11	H34	1.091807
C11	H35	1.090782
C12	C14	1.326370
C12	H37	1.083822
C15	C17	1.464004
C15	C16	1.508463
C15	H38	1.094094
C16	C19	1.385920
C16	C18	1.391049
C18	C20	1.387323
C18	H39	1.083288
C19	H40	1.081426
C19	C21	1.388267
C20	C22	1.392216
C21	C22	1.381777
C21	H41	1.081658
C22	H42	1.082025
C23	C25	1.384895
C23	C24	1.388148
C24	C26	1.385581
C24	H43	1.082554
C25	H44	1.081963
C25	C27	1.387426
C26	C28	1.387790
C26	H45	1.081840
C27	C28	1.386337
C27	H46	1.081718
C28	H47	1.081460

Total SCF energy

	Value	Units
Total Energy	-2050.65999303	Eh
Nuclear Repulsion	2769.10749487	Eh
Electronic Energy	-4819.76748790	Eh
One Electron Energy	-8313.73362666	Eh
Two Electron Energy	3493.96613876	Eh
Potential Energy	-4095.19895863	Eh
Kinetic Energy	2044.53896560	Eh
Virial Ratio	2.00299384
Dispersion correction	-0.024397875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.05244	8.42241	0.36997
y	15.92886	-16.31762	-0.38875
z	30.00779	-28.20842	1.79937
μ [Debye]			4.77273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65999303	Eh
Final Single Point Energy	-2050.68439091
Nuclear Repulsion	2769.10749487	Eh
Dispersion correction	-0.024397875	Eh

Report data

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