Cypermethrin_theta_CONF317_gas

Title:	Cypermethrin_theta_CONF317_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421598
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_CONF317_gas
Cl	0.637810	-4.581579	0.398294
Cl	2.826565	-5.936540	-0.907019
O	-1.339425	-0.820342	-0.378101
O	0.155123	-0.413062	1.245732
O	-0.813570	4.530455	-0.077920
N	-4.532355	-1.531698	0.172377
C	2.121127	-0.806220	-1.180270
C	2.173936	-1.967062	-0.242548
C	0.836806	-1.511026	-0.763855
C	2.447537	0.572739	-0.659882
C	2.526378	-1.012188	-2.620252
C	2.723163	-3.275515	-0.660918
C	-0.109873	-0.864087	0.164116
C	2.137321	-4.440668	-0.420784
C	-2.350135	-0.105575	0.330616
C	-2.502842	1.277752	-0.256876
C	-3.569170	-0.909253	0.230759
C	-1.611171	2.259886	0.168068
C	-3.443692	1.556108	-1.234808
C	-1.662592	3.523126	-0.403868
C	-3.492138	2.828857	-1.787885
C	-2.610043	3.811114	-1.382346
C	0.016266	4.387130	1.003675
C	-0.486313	4.523672	2.289422
C	1.362807	4.144160	0.788305
C	0.375928	4.416528	3.369223
C	2.217650	4.043841	1.876610
C	1.727576	4.175666	3.166996
H	2.355623	-1.711996	0.798779
H	0.373581	-2.113583	-1.536500
H	3.512716	0.769400	-0.793167
H	2.217442	0.699297	0.395074
H	1.899204	1.334938	-1.216651
H	2.273017	-2.006300	-2.989167
H	3.603084	-0.877057	-2.740020
H	2.029522	-0.284788	-3.263388
H	3.679469	-3.293843	-1.170438
H	-2.088224	-0.032949	1.390426
H	-0.882158	2.028758	0.934203
H	-4.142088	0.798015	-1.563522
H	-4.229811	3.056238	-2.545571
H	-2.645666	4.803032	-1.813348
H	-1.540638	4.717626	2.440163
H	1.735799	4.044209	-0.222692
H	-0.011637	4.524524	4.373390
H	3.270901	3.859467	1.712229
H	2.396656	4.095240	4.012808

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	1.714432
Cl2	C14	1.717299
O3	C13	1.344511
O3	C15	1.426431
O4	C13	1.201474
O5	C23	1.370773
O5	C20	1.357126
N6	C17	1.148291
C7	C10	1.509594
C7	C9	1.523034
C7	C11	1.510033
C7	C8	1.493206
C8	C9	1.505871
C8	H29	1.087396
C8	C12	1.479437
C9	C13	1.475080
C9	H30	1.083805
C10	H32	1.087149
C10	H31	1.091351
C10	H33	1.091608
C11	H34	1.090206
C11	H35	1.091742
C11	H36	1.090688
C12	C14	1.326068
C12	H37	1.083729
C15	H38	1.094107
C15	C17	1.463529
C15	C16	1.510649
C16	C19	1.385291
C16	C18	1.392926
C18	H39	1.082517
C18	C20	1.387635
C19	H40	1.081903
C19	C21	1.388572
C20	C22	1.392128
C21	H41	1.081643
C21	C22	1.381080
C22	H42	1.082097
C23	C24	1.387218
C23	C25	1.385132
C24	C26	1.385969
C24	H43	1.082563
C25	C27	1.387526
C25	H44	1.082233
C26	C28	1.387755
C26	H45	1.081768
C27	H46	1.081828
C27	C28	1.386595
C28	H47	1.081450

Total SCF energy

	Value	Units
Total Energy	-2050.65970238	Eh
Nuclear Repulsion	2806.59673502	Eh
Electronic Energy	-4857.25643740	Eh
One Electron Energy	-8388.53727284	Eh
Two Electron Energy	3531.28083544	Eh
Potential Energy	-4095.19411436	Eh
Kinetic Energy	2044.53441198	Eh
Virial Ratio	2.00299593
Dispersion correction	-0.026029746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.25552	-5.65356	1.60197
y	36.95520	-35.64213	1.31307
z	-3.39581	3.01231	-0.38349
μ [Debye]			5.35441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65970238	Eh
Final Single Point Energy	-2050.68573212
Nuclear Repulsion	2806.59673502	Eh
Dispersion correction	-0.026029746	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License