Cypermethrin_zeta_CONF158_gas

Title:	Cypermethrin_zeta_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421263
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_zeta_CONF158_gas
Cl	-0.624779	4.496963	-1.102666
Cl	-3.283392	5.289280	-1.900855
O	1.277641	0.598060	-0.750734
O	0.633354	1.241180	1.302101
O	0.925916	-4.300449	0.324570
N	4.271994	1.531855	-1.835300
C	-2.179043	0.585720	-0.008654
C	-1.990010	2.049830	0.211895
C	-0.921277	1.279610	-0.517070
C	-2.116721	-0.348122	1.174162
C	-3.135350	0.126269	-1.082637
C	-2.801735	3.054566	-0.509742
C	0.379831	1.066570	0.142981
C	-2.300775	4.134503	-1.094397
C	2.576900	0.284644	-0.286237
C	2.803895	-1.215041	-0.260083
C	3.520199	0.977270	-1.167381
C	1.735453	-2.057838	0.012680
C	4.076459	-1.742343	-0.438057
C	1.947470	-3.426303	0.113246
C	4.271780	-3.111571	-0.343362
C	3.215611	-3.960535	-0.061819
C	-0.084699	-3.991323	1.188194
C	-1.363566	-4.396473	0.832774
C	0.141289	-3.356153	2.403489
C	-2.419494	-4.171119	1.702553
C	-0.926446	-3.126814	3.257252
C	-2.208269	-3.531671	2.914810
H	-1.718607	2.333077	1.226210
H	-0.866678	1.399071	-1.592914
H	-1.788977	-1.344628	0.871862
H	-3.111177	-0.457927	1.609554
H	-1.451903	0.000628	1.960689
H	-2.849254	-0.860445	-1.449100
H	-3.164368	0.801723	-1.938027
H	-4.149152	0.048265	-0.684987
H	-3.876961	2.922407	-0.540326
H	2.717734	0.681913	0.725638
H	0.733359	-1.670443	0.136932
H	4.915699	-1.097031	-0.662778
H	5.261925	-3.521288	-0.490093
H	3.362232	-5.029708	0.012636
H	-1.519923	-4.895541	-0.114589
H	1.139088	-3.047203	2.687063
H	-3.414268	-4.493196	1.424434
H	-0.748603	-2.632058	4.202849
H	-3.034351	-3.352306	3.589310

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	1.714762
Cl2	C14	1.717388
O3	C15	1.414942
O3	C13	1.350663
O4	C13	1.199301
O5	C20	1.361015
O5	C23	1.364825
N6	C17	1.148423
C7	C8	1.492646
C7	C9	1.523793
C7	C11	1.509655
C7	C10	1.508310
C8	H29	1.087531
C8	C9	1.505596
C8	C12	1.479578
C9	H30	1.083832
C9	C13	1.474427
C10	H33	1.087306
C10	H31	1.091708
C10	H32	1.091131
C11	H35	1.090308
C11	H36	1.091790
C11	H34	1.090757
C12	H37	1.083749
C12	C14	1.326290
C15	H38	1.096151
C15	C16	1.516992
C15	C17	1.464909
C16	C19	1.388935
C16	C18	1.387903
C18	C20	1.388438
C18	H39	1.081529
C19	H40	1.082243
C19	C21	1.386327
C20	C22	1.387167
C21	H41	1.081566
C21	C22	1.384016
C22	H42	1.081745
C23	C25	1.389767
C23	C24	1.387793
C24	H43	1.082134
C24	C26	1.386465
C25	H44	1.082343
C25	C27	1.386205
C26	H45	1.081970
C26	C28	1.386750
C27	C28	1.387172
C27	H46	1.081927
C28	H47	1.081450

Total SCF energy

	Value	Units
Total Energy	-2050.65892117	Eh
Nuclear Repulsion	2833.13644957	Eh
Electronic Energy	-4883.79537074	Eh
One Electron Energy	-8441.33130366	Eh
Two Electron Energy	3557.53593293	Eh
Potential Energy	-4095.18705030	Eh
Kinetic Energy	2044.52812913	Eh
Virial Ratio	2.00299863
Dispersion correction	-0.027606697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.67303	5.25356	-1.41947
y	-36.09365	34.71451	-1.37914
z	14.65154	-13.82050	0.83104
μ [Debye]			5.45601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65892117	Eh
Final Single Point Energy	-2050.68652786
Nuclear Repulsion	2833.13644957	Eh
Dispersion correction	-0.027606697	Eh

Report data

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