Cypermethrin_zeta_CONF162_gas

Title:	Cypermethrin_zeta_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421261
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_CONF162_gas
Cl	-0.806235	1.952433	-3.617636
Cl	-3.582071	2.723747	-3.750424
O	1.185341	1.427584	0.435187
O	-0.158624	0.432775	1.919137
O	0.986042	-4.330605	0.739887
N	4.406864	1.430452	-0.257870
C	-0.817235	3.766630	0.601187
C	-0.938659	2.976315	-0.665152
C	-1.003259	2.264426	0.677016
C	0.511939	4.412986	0.911565
C	-1.987516	4.587289	1.091651
C	-2.126805	3.017171	-1.527516
C	0.022079	1.284245	1.093943
C	-2.159912	2.616333	-2.792625
C	2.174371	0.429286	0.658509
C	1.817043	-0.855717	-0.046609
C	3.420047	0.999799	0.141558
C	1.603598	-2.000233	0.702886
C	1.648607	-0.868017	-1.425619
C	1.200377	-3.169465	0.069404
C	1.266844	-2.044383	-2.047835
C	1.033991	-3.192954	-1.308043
C	0.469765	-4.324614	2.005749
C	0.954284	-5.283861	2.883105
C	-0.531206	-3.446230	2.402329
C	0.430451	-5.366281	4.163656
C	-1.036042	-3.533203	3.690425
C	-0.562111	-4.489701	4.575864
H	-0.005267	2.838044	-1.196688
H	-1.986719	1.952318	1.009164
H	0.667461	4.480684	1.989470
H	0.522483	5.428641	0.513527
H	1.359601	3.887428	0.480589
H	-2.948113	4.090136	0.959549
H	-2.031360	5.544523	0.569764
H	-1.880183	4.794043	2.157054
H	-3.052910	3.402065	-1.119567
H	2.304349	0.246048	1.729947
H	1.725708	-1.972263	1.777995
H	1.811344	0.028594	-2.009879
H	1.134652	-2.067069	-3.120907
H	0.721703	-4.109568	-1.790663
H	1.731912	-5.961559	2.556152
H	-0.912647	-2.693718	1.724478
H	0.808322	-6.118059	4.843897
H	-1.810954	-2.844034	3.998131
H	-0.964134	-4.551461	5.577886

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	1.718676
Cl2	C14	1.717979
O3	C15	1.422903
O3	C13	1.344501
O4	C13	1.199416
O5	C23	1.367108
O5	C20	1.357841
N6	C17	1.148396
C7	C9	1.515576
C7	C8	1.497650
C7	C11	1.511156
C7	C10	1.510236
C8	C9	1.520649
C8	C12	1.468684
C8	H29	1.082991
C9	H30	1.083941
C9	C13	1.478479
C10	H33	1.086500
C10	H31	1.091169
C10	H32	1.090917
C11	H36	1.090574
C11	H35	1.091139
C11	H34	1.089660
C12	C14	1.327504
C12	H37	1.082699
C15	H38	1.094737
C15	C16	1.508677
C15	C17	1.464388
C16	C19	1.389313
C16	C18	1.384637
C18	H39	1.082383
C18	C20	1.389601
C19	H40	1.082476
C19	C21	1.384461
C20	C22	1.387659
C21	H41	1.081422
C21	C22	1.385903
C22	H42	1.081955
C23	C24	1.387324
C23	C25	1.389524
C24	H43	1.082071
C24	C26	1.386003
C25	C27	1.386223
C25	H44	1.082245
C26	C28	1.386898
C26	H45	1.081982
C27	H46	1.081723
C27	C28	1.386903
C28	H47	1.081427

Total SCF energy

	Value	Units
Total Energy	-2050.65796008	Eh
Nuclear Repulsion	2793.09134694	Eh
Electronic Energy	-4843.74930701	Eh
One Electron Energy	-8361.39873552	Eh
Two Electron Energy	3517.64942851	Eh
Potential Energy	-4095.19985205	Eh
Kinetic Energy	2044.54189198	Eh
Virial Ratio	2.00299141
Dispersion correction	-0.025184421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.30283	-4.52039	-1.21756
y	-0.54144	0.92887	0.38743
z	29.45567	-28.72734	0.72832
μ [Debye]			3.73826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65796008	Eh
Final Single Point Energy	-2050.6831445
Nuclear Repulsion	2793.09134694	Eh
Dispersion correction	-0.025184421	Eh

Report data

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