Cypermethrin_zeta_CONF204_gas

Title:	Cypermethrin_zeta_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421242
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_CONF204_gas
Cl	-2.608636	5.364798	1.155799
Cl	-2.296171	6.926479	-1.249315
O	1.651758	1.006221	-0.744138
O	0.227301	1.113662	0.979969
O	0.450800	-3.750492	1.871160
N	4.944539	0.691480	-0.832169
C	-1.808077	1.747657	-1.323772
C	-1.457054	2.997230	-0.570069
C	-0.351356	2.115020	-1.113422
C	-2.432273	0.608538	-0.554337
C	-2.316532	1.842333	-2.743152
C	-1.643372	4.337880	-1.140026
C	0.498141	1.373462	-0.160343
C	-2.117584	5.394030	-0.490186
C	2.530079	0.196143	0.034017
C	2.174606	-1.265087	-0.096542
C	3.877698	0.477550	-0.464560
C	1.498665	-1.889313	0.938603
C	2.481448	-1.965695	-1.258832
C	1.128321	-3.225102	0.818774
C	2.106376	-3.292074	-1.366681
C	1.429764	-3.932520	-0.337371
C	0.280478	-5.107656	1.953038
C	-0.982069	-5.637477	1.741811
C	1.349309	-5.927226	2.287156
C	-1.176723	-7.004964	1.874022
C	1.144176	-7.292292	2.411006
C	-0.116551	-7.835252	2.204370
H	-1.593441	2.927016	0.502969
H	0.167349	2.464946	-1.998870
H	-2.163916	-0.351207	-0.999499
H	-3.518945	0.698550	-0.591718
H	-2.138300	0.586282	0.491553
H	-2.177007	0.889990	-3.256438
H	-1.810002	2.604310	-3.334262
H	-3.383083	2.071920	-2.751467
H	-1.369906	4.495397	-2.176003
H	2.494801	0.495487	1.085757
H	1.242800	-1.347665	1.840074
H	3.018086	-1.485548	-2.066977
H	2.343541	-3.845898	-2.265090
H	1.145128	-4.970609	-0.444366
H	-1.803382	-4.980857	1.486581
H	2.328658	-5.497858	2.455576
H	-2.162672	-7.420870	1.714729
H	1.973920	-7.933819	2.676205
H	-0.272167	-8.900628	2.306670

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	1.717921
Cl2	C14	1.719468
O3	C13	1.344066
O3	C15	1.425903
O4	C13	1.200484
O5	C23	1.370258
O5	C20	1.357419
N6	C17	1.148500
C7	C11	1.510672
C7	C8	1.500906
C7	C9	1.516983
C7	C10	1.509716
C8	C12	1.468641
C8	H29	1.083947
C8	C9	1.515287
C9	H30	1.084215
C9	C13	1.476453
C10	H32	1.091034
C10	H33	1.086647
C10	H31	1.091465
C11	H36	1.091013
C11	H35	1.089308
C11	H34	1.090819
C12	C14	1.327638
C12	H37	1.082979
C15	C16	1.509503
C15	H38	1.094079
C15	C17	1.464188
C16	C19	1.391374
C16	C18	1.384947
C18	H39	1.082358
C18	C20	1.391347
C19	H40	1.082414
C19	C21	1.382603
C20	C22	1.388517
C21	C22	1.388328
C21	H41	1.081715
C22	H42	1.081709
C23	C25	1.387707
C23	C24	1.385407
C24	H43	1.082057
C24	C26	1.387584
C25	H44	1.082519
C25	C27	1.385938
C26	H45	1.081872
C26	C28	1.386533
C27	H46	1.081833
C27	C28	1.388141
C28	H47	1.081530

Total SCF energy

	Value	Units
Total Energy	-2050.66196267	Eh
Nuclear Repulsion	2660.87499244	Eh
Electronic Energy	-4711.53695511	Eh
One Electron Energy	-8097.02851982	Eh
Two Electron Energy	3385.49156471	Eh
Potential Energy	-4095.18566997	Eh
Kinetic Energy	2044.52370730	Eh
Virial Ratio	2.00300229
Dispersion correction	-0.022961474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49101	-0.77883	-1.26984
y	-43.82418	42.11942	-1.70477
z	-6.48979	5.92780	-0.56199
μ [Debye]			5.58881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66196267	Eh
Final Single Point Energy	-2050.68492414
Nuclear Repulsion	2660.87499244	Eh
Dispersion correction	-0.022961474	Eh

Report data

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