Cypermethrin_theta_CONF113_gas

Title:	Cypermethrin_theta_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421675
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_theta_CONF113_gas
Cl	1.540227	-0.451574	-1.265810
Cl	4.270771	-0.516136	-0.319725
O	-1.635840	-1.192471	0.363866
O	-1.744072	-3.136542	-0.734304
O	-1.068523	3.815497	0.746230
N	-2.163127	-0.489871	-2.928577
C	0.661106	-4.028901	1.080269
C	1.245991	-3.224405	-0.031281
C	0.078710	-2.669378	0.767889
C	-0.087836	-5.294426	0.740209
C	1.412502	-4.109909	2.388677
C	2.551583	-2.534986	0.068369
C	-1.186901	-2.422298	0.050791
C	2.759132	-1.325653	-0.437511
C	-2.720294	-0.661986	-0.376318
C	-2.956587	0.734161	0.145155
C	-2.396276	-0.601575	-1.809442
C	-1.878225	1.611194	0.190368
C	-4.212076	1.132603	0.565215
C	-2.066122	2.900364	0.660826
C	-4.387236	2.428309	1.039135
C	-3.327102	3.311405	1.089971
C	0.149301	3.514453	0.186175
C	1.190186	3.115730	1.008343
C	0.326707	3.627227	-1.184744
C	2.426488	2.828799	0.447147
C	1.566011	3.337650	-1.733963
C	2.616137	2.934768	-0.921859
H	0.979357	-3.556329	-1.031794
H	0.340698	-1.884947	1.468319
H	-0.856038	-5.501014	1.486675
H	0.604492	-6.137833	0.736980
H	-0.572294	-5.252788	-0.231247
H	2.158722	-4.905978	2.355689
H	0.727598	-4.334431	3.207156
H	1.926368	-3.180696	2.636761
H	3.379616	-3.029976	0.561618
H	-3.617044	-1.278642	-0.258716
H	-0.900169	1.281996	-0.136012
H	-5.049068	0.447290	0.528333
H	-5.364340	2.751394	1.371997
H	-3.461105	4.320203	1.457428
H	1.030766	3.032037	2.075398
H	-0.498687	3.935987	-1.813170
H	3.241165	2.508574	1.082611
H	1.707025	3.420325	-2.803259
H	3.577021	2.695092	-1.355902

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	1.713424
Cl2	C14	1.718791
O3	C13	1.346119
O3	C15	1.416096
O4	C13	1.198732
O5	C23	1.373821
O5	C20	1.356453
N6	C17	1.148608
C7	C11	1.510990
C7	C8	1.491592
C7	C9	1.511645
C7	C10	1.509340
C8	C12	1.479797
C8	H29	1.087333
C8	C9	1.519629
C9	C13	1.475483
C9	H30	1.083777
C10	H33	1.086352
C10	H31	1.090882
C10	H32	1.091175
C11	H36	1.090431
C11	H34	1.091631
C11	H35	1.090601
C12	C14	1.327207
C12	H37	1.083489
C15	C17	1.470538
C15	H38	1.094649
C15	C16	1.508971
C16	C18	1.390718
C16	C19	1.382555
C18	C20	1.385134
C18	H39	1.082353
C19	H40	1.082391
C19	C21	1.390732
C20	C22	1.393984
C21	H41	1.081625
C21	C22	1.380698
C22	H42	1.081968
C23	C24	1.385057
C23	C25	1.386943
C24	C26	1.387701
C24	H43	1.082139
C25	C27	1.386135
C25	H44	1.082371
C26	C28	1.386136
C26	H45	1.081692
C27	C28	1.387296
C27	H46	1.081718
C28	H47	1.081266

Total SCF energy

	Value	Units
Total Energy	-2050.65569957	Eh
Nuclear Repulsion	2945.82466942	Eh
Electronic Energy	-4996.48036898	Eh
One Electron Energy	-8667.54595780	Eh
Two Electron Energy	3671.06558882	Eh
Potential Energy	-4095.20643968	Eh
Kinetic Energy	2044.55074011	Eh
Virial Ratio	2.00298597
Dispersion correction	-0.028720224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.66528	9.06862	0.40334
y	-12.15004	11.79324	-0.35679
z	13.94301	-12.22084	1.72217
μ [Debye]			4.58643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65569957	Eh
Final Single Point Energy	-2050.68441979
Nuclear Repulsion	2945.82466942	Eh
Dispersion correction	-0.028720224	Eh

Report data

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