Cypermethrin_CONF172_gas

Title:	Cypermethrin_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456634
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_CONF172_gas
Cl	-0.858579	-2.106399	3.572847
Cl	-3.628092	-2.911906	3.550462
O	1.254389	-1.401823	-0.493164
O	-0.115307	-0.421814	-1.962995
O	0.911130	4.383403	-0.593297
N	4.471961	-1.269225	0.221247
C	-0.654597	-3.807969	-0.685889
C	-0.855101	-3.016946	0.570579
C	-0.900809	-2.315908	-0.778951
C	0.709918	-4.402527	-0.943087
C	-1.771533	-4.680562	-1.211264
C	-2.073568	-3.103615	1.385347
C	0.091105	-1.287532	-1.159078
C	-2.165572	-2.753790	2.662870
C	2.195907	-0.351276	-0.675189
C	1.771424	0.891127	0.068676
C	3.465394	-0.875340	-0.167001
C	1.571409	2.066317	-0.635051
C	1.533827	0.832847	1.436612
C	1.112487	3.195250	0.032976
C	1.094915	1.969011	2.094314
C	0.874863	3.147909	1.399061
C	0.405679	4.431271	-1.862309
C	0.860036	5.460557	-2.674544
C	-0.556231	3.540787	-2.323470
C	0.345809	5.600823	-3.953765
C	-1.052090	3.687723	-3.609941
C	-0.607975	4.713665	-4.430214
H	0.051417	-2.837981	1.135600
H	-1.884847	-2.047230	-1.145610
H	0.744518	-5.415893	-0.540164
H	1.520591	-3.843221	-0.484103
H	0.907741	-4.468254	-2.014318
H	-2.755844	-4.221635	-1.123423
H	-1.797771	-5.632958	-0.679263
H	-1.613653	-4.894897	-2.268909
H	-2.977859	-3.482536	0.925930
H	2.324021	-0.125595	-1.738774
H	1.747159	2.094832	-1.702994
H	1.684220	-0.088682	1.984453
H	0.906011	1.935335	3.158677
H	0.516983	4.033220	1.907693
H	1.607420	6.146444	-2.297889
H	-0.915743	2.733899	-1.698226
H	0.701105	6.406343	-4.582691
H	-1.796424	2.989145	-3.967940
H	-1.003214	4.821692	-5.431008

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	1.719129
Cl2	C14	1.718076
O3	C15	1.422406
O3	C13	1.345263
O4	C13	1.199315
O5	C23	1.366808
O5	C20	1.358113
N6	C17	1.148503
C7	C9	1.515100
C7	C8	1.498209
C7	C11	1.511616
C7	C10	1.510480
C8	C9	1.521438
C8	H29	1.083075
C8	C12	1.468339
C9	H30	1.083955
C9	C13	1.478495
C10	H33	1.091325
C10	H31	1.091080
C10	H32	1.086591
C11	H36	1.090632
C11	H34	1.089586
C11	H35	1.091225
C12	C14	1.327745
C12	H37	1.082768
C15	C16	1.509002
C15	H38	1.094787
C15	C17	1.464410
C16	C18	1.384308
C16	C19	1.389639
C18	H39	1.082683
C18	C20	1.389733
C19	H40	1.082573
C19	C21	1.384227
C20	C22	1.387406
C21	H41	1.081521
C21	C22	1.386218
C22	H42	1.081924
C23	C24	1.387658
C23	C25	1.389569
C24	H43	1.082078
C24	C26	1.385825
C25	H44	1.082242
C25	C27	1.386533
C26	C28	1.386996
C26	H45	1.081964
C27	H46	1.081761
C27	C28	1.386594
C28	H47	1.081421

Total SCF energy

	Value	Units
Total Energy	-2050.65794567	Eh
Nuclear Repulsion	2788.69900781	Eh
Electronic Energy	-4839.35695348	Eh
One Electron Energy	-8352.56579632	Eh
Two Electron Energy	3513.20884284	Eh
Potential Energy	-4095.19029505	Eh
Kinetic Energy	2044.53234938	Eh
Virial Ratio	2.00299609
Dispersion correction	-0.025125675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.20045	-5.40106	-1.20061
y	1.42431	-1.84894	-0.42462
z	-28.91273	28.19501	-0.71772
μ [Debye]			3.71563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65794567	Eh
Final Single Point Energy	-2050.68307134
Nuclear Repulsion	2788.69900781	Eh
Dispersion correction	-0.025125675	Eh

Report data

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