Cypermethrin_CONF384_gas

Title:	Cypermethrin_CONF384_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456700
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_CONF384_gas
Cl	-2.128237	-2.057698	2.428272
Cl	-4.734805	-3.063255	1.696409
O	1.127471	-0.658234	0.106397
O	1.681869	-2.756568	0.667817
O	1.751590	4.304354	-1.341262
N	1.946829	0.599489	3.109792
C	-0.581951	-3.433062	-1.416491
C	-1.079076	-3.607129	-0.021326
C	-0.410899	-2.309079	-0.405639
C	0.604095	-4.245390	-1.874982
C	-1.581467	-3.155317	-2.513982
C	-2.523952	-3.625964	0.297270
C	0.901249	-1.983738	0.185384
C	-3.056942	-2.997038	1.336561
C	2.347470	-0.160785	0.638420
C	2.811112	0.979642	-0.229261
C	2.115855	0.263176	2.024369
C	2.027102	2.121742	-0.347517
C	4.001773	0.864753	-0.927964
C	2.441078	3.146628	-1.185174
C	4.413290	1.904285	-1.751157
C	3.638026	3.039423	-1.888375
C	0.404210	4.340604	-1.100224
C	-0.470334	3.506885	-1.784958
C	-0.070063	5.275506	-0.194757
C	-1.831729	3.614315	-1.550518
C	-1.436211	5.379773	0.023248
C	-2.319827	4.548497	-0.647396
H	-0.468044	-4.246489	0.611369
H	-1.058700	-1.453410	-0.556577
H	1.163806	-3.713961	-2.646767
H	0.257714	-5.184690	-2.309156
H	1.290804	-4.487782	-1.067916
H	-2.423530	-2.553498	-2.171047
H	-1.981084	-4.088726	-2.915293
H	-1.106554	-2.620045	-3.337229
H	-3.186949	-4.210055	-0.330310
H	3.107646	-0.946856	0.659530
H	1.105652	2.209495	0.215238
H	4.606786	-0.027817	-0.833538
H	5.343232	1.823964	-2.297551
H	3.949297	3.851292	-2.532367
H	-0.091038	2.784164	-2.496140
H	0.627220	5.917309	0.327232
H	-2.515520	2.966727	-2.083103
H	-1.808220	6.111649	0.727575
H	-3.383633	4.629694	-0.470559

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	1.713676
Cl2	C14	1.717294
O3	C13	1.346988
O3	C15	1.420881
O4	C13	1.199740
O5	C20	1.356498
O5	C23	1.369250
N6	C17	1.148834
C7	C9	1.521321
C7	C11	1.510186
C7	C8	1.491281
C7	C10	1.508906
C8	C9	1.509666
C8	C12	1.479704
C8	H29	1.087403
C9	H30	1.083789
C9	C13	1.475428
C10	H32	1.091225
C10	H31	1.091488
C10	H33	1.087050
C11	H36	1.090777
C11	H34	1.090349
C11	H35	1.091786
C12	H37	1.083782
C12	C14	1.326556
C15	C17	1.467734
C15	H38	1.093719
C15	C16	1.506123
C16	C19	1.385301
C16	C18	1.390341
C18	C20	1.386880
C18	H39	1.083265
C19	C21	1.388387
C19	H40	1.082422
C20	C22	1.392361
C21	H41	1.081568
C21	C22	1.381449
C22	H42	1.082010
C23	C24	1.388804
C23	C25	1.385225
C24	C26	1.385604
C24	H43	1.082576
C25	C27	1.387357
C25	H44	1.081937
C26	C28	1.388008
C26	H45	1.081937
C27	H46	1.081716
C27	C28	1.386204
C28	H47	1.081456

Total SCF energy

	Value	Units
Total Energy	-2050.65948531	Eh
Nuclear Repulsion	2773.99589988	Eh
Electronic Energy	-4824.65538519	Eh
One Electron Energy	-8323.50081818	Eh
Two Electron Energy	3498.84543299	Eh
Potential Energy	-4095.19781599	Eh
Kinetic Energy	2044.53833068	Eh
Virial Ratio	2.00299391
Dispersion correction	-0.023785139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.06835	-13.34303	-0.27468
y	3.86668	-4.10833	-0.24166
z	-27.46635	25.27094	-2.19541
μ [Debye]			5.65724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65948531	Eh
Final Single Point Energy	-2050.68327044
Nuclear Repulsion	2773.99589988	Eh
Dispersion correction	-0.023785139	Eh

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