Cypermethrin_theta_CONF172_gas

Title:	Cypermethrin_theta_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457535
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_theta_CONF172_gas
Cl	0.552398	-4.292621	1.078693
Cl	2.606704	-6.029516	0.031305
O	-1.428832	-0.962150	-0.414172
O	0.160507	-0.101850	0.906563
O	-1.399898	4.583834	0.412532
N	-4.639536	-1.563514	0.078949
C	2.043797	-1.058352	-1.415486
C	2.097237	-1.998466	-0.259961
C	0.754025	-1.622883	-0.838505
C	2.422035	0.386186	-1.197451
C	2.409501	-1.573998	-2.786968
C	2.593660	-3.385617	-0.392405
C	-0.156457	-0.808914	-0.011449
C	1.996952	-4.431072	0.164420
C	-2.416289	-0.207022	0.284396
C	-2.543256	1.182229	-0.291488
C	-3.657800	-0.972922	0.158726
C	-1.911600	2.235904	0.353410
C	-3.239169	1.398804	-1.475082
C	-1.967729	3.509467	-0.198485
C	-3.301879	2.676172	-2.005429
C	-2.662317	3.733633	-1.377727
C	-0.143099	4.494734	0.940197
C	0.112738	5.246765	2.078007
C	0.865598	3.742702	0.351067
C	1.386124	5.249648	2.624174
C	2.132689	3.750117	0.913716
C	2.401650	4.500948	2.047992
H	2.305787	-1.534867	0.701506
H	0.261960	-2.365167	-1.456087
H	1.896751	1.034214	-1.901890
H	3.492161	0.512828	-1.371114
H	2.204036	0.733240	-0.190125
H	2.109482	-2.611227	-2.938168
H	3.488002	-1.513139	-2.945436
H	1.928431	-0.975654	-3.561620
H	3.510777	-3.562201	-0.941997
H	-2.167891	-0.147346	1.348438
H	-1.367939	2.064314	1.273499
H	-3.742096	0.580489	-1.974403
H	-3.848678	2.851721	-2.921896
H	-2.703206	4.732651	-1.791068
H	-0.684406	5.827592	2.522897
H	0.672181	3.156641	-0.537969
H	1.581691	5.838143	3.510712
H	2.917518	3.164881	0.452538
H	3.393335	4.502847	2.479146

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	1.715168
Cl2	C14	1.715966
O3	C13	1.343356
O3	C15	1.425934
O4	C13	1.201312
O5	C23	1.365984
O5	C20	1.360161
N6	C17	1.148464
C7	C9	1.521550
C7	C11	1.510163
C7	C8	1.490607
C7	C10	1.509070
C8	C9	1.509965
C8	H29	1.087583
C8	C12	1.479245
C9	C13	1.474973
C9	H30	1.083753
C10	H33	1.087509
C10	H32	1.091497
C10	H31	1.091832
C11	H36	1.090656
C11	H35	1.091779
C11	H34	1.090283
C12	C14	1.326307
C12	H37	1.083668
C15	H38	1.094280
C15	C17	1.464153
C15	C16	1.509232
C16	C19	1.389998
C16	C18	1.387485
C18	H39	1.082393
C18	C20	1.389137
C19	C21	1.384511
C19	H40	1.082542
C20	C22	1.386836
C21	H41	1.081535
C21	C22	1.386100
C22	H42	1.081924
C23	C24	1.387665
C23	C25	1.389279
C24	H43	1.082001
C24	C26	1.385575
C25	H44	1.082249
C25	C27	1.386416
C26	H45	1.081907
C26	C28	1.387022
C27	H46	1.082194
C27	C28	1.386603
C28	H47	1.081359

Total SCF energy

	Value	Units
Total Energy	-2050.65939389	Eh
Nuclear Repulsion	2809.10868747	Eh
Electronic Energy	-4859.76808136	Eh
One Electron Energy	-8393.45659624	Eh
Two Electron Energy	3533.68851488	Eh
Potential Energy	-4095.20372870	Eh
Kinetic Energy	2044.54433480	Eh
Virial Ratio	2.00299092
Dispersion correction	-0.026237870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.62481	-7.96557	1.65924
y	34.67135	-33.79676	0.87459
z	-11.69058	10.89622	-0.79436
μ [Debye]			5.17741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65939389	Eh
Final Single Point Energy	-2050.68563176
Nuclear Repulsion	2809.10868747	Eh
Dispersion correction	-0.026237870	Eh

Report data

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