Cypermethrin_CONF365_gas

Title:	Cypermethrin_CONF365_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456691
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_CONF365_gas
Cl	-1.100652	-4.137282	-1.674430
Cl	-1.799752	-6.758195	-0.687465
O	0.749027	-0.947781	-0.229349
O	-1.307595	-0.286853	0.351322
O	0.854954	4.807666	0.998180
N	2.596424	-0.181787	-2.876895
C	-1.158471	-2.641231	2.402393
C	-1.825677	-3.123565	1.159922
C	-0.488012	-2.425789	1.055058
C	-1.772132	-1.491426	3.161562
C	-0.479207	-3.652880	3.295086
C	-1.929450	-4.563744	0.837228
C	-0.436688	-1.111433	0.387973
C	-1.646648	-5.081424	-0.350848
C	0.946095	0.283851	-0.905054
C	1.501186	1.343152	0.015844
C	1.877686	0.002325	-2.000100
C	0.888735	2.584235	0.067651
C	2.619558	1.072100	0.794888
C	1.417376	3.576284	0.886225
C	3.117576	2.058384	1.628806
C	2.528987	3.312732	1.672892
C	0.269899	5.398798	-0.086965
C	0.867397	5.391565	-1.341524
C	-0.928070	6.065293	0.120091
C	0.246875	6.049458	-2.391795
C	-1.530929	6.729813	-0.937068
C	-0.951494	6.720786	-2.196780
H	-2.667315	-2.521936	0.824354
H	0.369229	-3.059603	0.861282
H	-2.297544	-0.789417	2.520068
H	-1.008539	-0.937728	3.710129
H	-2.486383	-1.878314	3.890687
H	-1.195276	-4.091835	3.992608
H	0.304014	-3.175285	3.885084
H	-0.020442	-4.467236	2.733740
H	-2.283333	-5.240832	1.606013
H	0.008950	0.635405	-1.348339
H	0.001675	2.776179	-0.523331
H	3.099841	0.103368	0.749805
H	3.985853	1.857402	2.241715
H	2.924041	4.090158	2.313285
H	1.809624	4.882475	-1.499637
H	-1.377630	6.062969	1.104231
H	0.712299	6.041785	-3.368463
H	-2.464628	7.251205	-0.773269
H	-1.427792	7.234966	-3.020343

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	1.715047
Cl2	C14	1.717065
O3	C15	1.418566
O3	C13	1.346770
O4	C13	1.199898
O5	C23	1.367211
O5	C20	1.358364
N6	C17	1.148587
C7	C9	1.520277
C7	C11	1.510541
C7	C8	1.490485
C7	C10	1.508300
C8	C9	1.512361
C8	H29	1.087620
C8	C12	1.479532
C9	C13	1.474845
C9	H30	1.083573
C10	H33	1.091540
C10	H31	1.086457
C10	H32	1.091138
C11	H36	1.090298
C11	H34	1.091775
C11	H35	1.090701
C12	C14	1.326459
C12	H37	1.083841
C15	C16	1.509403
C15	C17	1.465007
C15	H38	1.094684
C16	C19	1.389653
C16	C18	1.384943
C18	C20	1.390570
C18	H39	1.083041
C19	C21	1.384268
C19	H40	1.082195
C20	C22	1.387077
C21	C22	1.386279
C21	H41	1.081645
C22	H42	1.081925
C23	C24	1.389595
C23	C25	1.386441
C24	H43	1.082573
C24	C26	1.385980
C25	C27	1.386582
C25	H44	1.081962
C26	H45	1.081924
C26	C28	1.387372
C27	H46	1.081884
C27	C28	1.386615
C28	H47	1.081433

Total SCF energy

	Value	Units
Total Energy	-2050.65942424	Eh
Nuclear Repulsion	2724.87604697	Eh
Electronic Energy	-4775.53547121	Eh
One Electron Energy	-8225.21106807	Eh
Two Electron Energy	3449.67559686	Eh
Potential Energy	-4095.20648316	Eh
Kinetic Energy	2044.54705892	Eh
Virial Ratio	2.00298959
Dispersion correction	-0.023916224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.17226	-1.76342	-0.59116
y	28.48175	-28.24882	0.23293
z	21.79159	-20.20162	1.58997
μ [Debye]			4.35214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65942424	Eh
Final Single Point Energy	-2050.68334047
Nuclear Repulsion	2724.87604697	Eh
Dispersion correction	-0.023916224	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License