Cypermethrin_CONF120_gas

Title:	Cypermethrin_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456606
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_CONF120_gas
Cl	-3.649550	-4.340687	2.765147
Cl	-3.293309	-6.700350	1.140760
O	0.335021	-0.889003	-1.237694
O	-1.021000	-0.349939	0.460778
O	1.808401	4.668333	0.502573
N	1.243513	0.535062	-4.081690
C	0.285799	-3.014821	1.582227
C	-1.156560	-3.231704	1.219630
C	-0.225614	-2.599218	0.215029
C	0.606919	-1.974441	2.627839
C	1.230672	-4.191574	1.607263
C	-1.689962	-4.573552	0.939862
C	-0.381827	-1.172288	-0.130397
C	-2.737827	-5.123846	1.539757
C	0.408643	0.474632	-1.606510
C	1.367596	1.258398	-0.736388
C	0.873142	0.486793	-2.995919
C	1.121108	2.603462	-0.517497
C	2.495059	0.651626	-0.198435
C	2.017107	3.352654	0.235308
C	3.363041	1.402840	0.577481
C	3.136400	2.752477	0.792360
C	1.397018	5.510961	-0.492204
C	1.870541	5.409100	-1.794387
C	0.519021	6.524505	-0.137535
C	1.452452	6.331673	-2.740938
C	0.117723	7.445173	-1.092808
C	0.577446	7.351659	-2.397971
H	-1.848921	-2.543280	1.691531
H	0.110557	-3.221465	-0.607443
H	0.631264	-2.444237	3.612219
H	-0.119134	-1.166068	2.665185
H	1.589245	-1.533086	2.448520
H	2.262306	-3.851425	1.505383
H	1.043949	-4.909765	0.809929
H	1.147719	-4.725091	2.555273
H	-1.198686	-5.173254	0.183419
H	-0.581761	0.941790	-1.573829
H	0.233022	3.070763	-0.926563
H	2.700056	-0.394806	-0.379570
H	4.239628	0.936510	1.006706
H	3.819046	3.344614	1.387072
H	2.563343	4.624990	-2.071432
H	0.162529	6.589612	0.881965
H	1.823333	6.252120	-3.754163
H	-0.564556	8.236891	-0.813183
H	0.259264	8.069407	-3.141634

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	1.716437
Cl2	C14	1.718466
O3	C15	1.414548
O3	C13	1.349158
O4	C13	1.197618
O5	C23	1.367055
O5	C20	1.358676
N6	C17	1.148217
C7	C10	1.509574
C7	C8	1.502968
C7	C9	1.517728
C7	C11	1.509357
C8	H29	1.084427
C8	C12	1.470831
C8	C9	1.508616
C9	C13	1.476432
C9	H30	1.084741
C10	H31	1.091011
C10	H33	1.091748
C10	H32	1.087205
C11	H34	1.091031
C11	H36	1.090983
C11	H35	1.089222
C12	H37	1.083144
C12	C14	1.326921
C15	H38	1.095539
C15	C16	1.513602
C15	C17	1.465048
C16	C18	1.384871
C16	C19	1.388790
C18	C20	1.389539
C18	H39	1.083698
C19	H40	1.081598
C19	C21	1.385554
C20	C22	1.386844
C21	C22	1.385301
C21	H41	1.081713
C22	H42	1.081811
C23	C24	1.389345
C23	C25	1.387062
C24	H43	1.082385
C24	C26	1.386325
C25	C27	1.386079
C25	H44	1.081992
C26	H45	1.081899
C26	C28	1.386951
C27	H46	1.081902
C27	C28	1.386918
C28	H47	1.081405

Total SCF energy

	Value	Units
Total Energy	-2050.65990621	Eh
Nuclear Repulsion	2672.30762769	Eh
Electronic Energy	-4722.96753390	Eh
One Electron Energy	-8119.69969945	Eh
Two Electron Energy	3396.73216555	Eh
Potential Energy	-4095.20162223	Eh
Kinetic Energy	2044.54171603	Eh
Virial Ratio	2.00299245
Dispersion correction	-0.023864136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.20719	-25.53056	0.67663
y	26.53904	-26.53006	0.00898
z	-1.60075	2.46524	0.86449
μ [Debye]			2.79050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65990621	Eh
Final Single Point Energy	-2050.68377034
Nuclear Repulsion	2672.30762769	Eh
Dispersion correction	-0.023864136	Eh

Report data

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