Cypermethrin_theta_CONF289_gas

Title:	Cypermethrin_theta_CONF289_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457571
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_CONF289_gas
Cl	1.542987	-3.458861	-2.679175
Cl	3.614646	-5.350766	-2.002727
O	-0.337110	-0.378349	-0.729361
O	-1.748791	-2.064325	-0.316267
O	-1.630087	3.902903	2.221514
N	-0.428625	2.075480	-2.961409
C	0.577205	-3.061056	1.535887
C	0.583317	-3.800576	0.240719
C	0.570289	-2.290550	0.224033
C	-0.654102	-3.120887	2.406033
C	1.863000	-2.971038	2.323332
C	1.774609	-4.535728	-0.237639
C	-0.637302	-1.610134	-0.282123
C	2.247435	-4.456475	-1.474345
C	-1.424590	0.395907	-1.225096
C	-2.139900	1.125381	-0.114668
C	-0.846641	1.329781	-2.194441
C	-1.514559	2.194126	0.517686
C	-3.398185	0.704476	0.285983
C	-2.171566	2.859833	1.542272
C	-4.038115	1.369043	1.322624
C	-3.436174	2.445171	1.947649
C	-0.666100	4.682412	1.640570
C	-0.857388	5.268829	0.396146
C	0.492338	4.918110	2.363374
C	0.129852	6.089942	-0.124452
C	1.466892	5.752573	1.836319
C	1.293033	6.336221	0.591073
H	-0.366276	-4.253580	-0.034495
H	1.502844	-1.797346	-0.023695
H	-0.755138	-2.209874	2.997787
H	-0.568844	-3.957566	3.101432
H	-1.570570	-3.254648	1.837761
H	2.743451	-2.901263	1.684214
H	1.984179	-3.848661	2.961425
H	1.853721	-2.093073	2.970339
H	2.277863	-5.206959	0.448669
H	-2.133814	-0.241935	-1.761310
H	-0.528269	2.512031	0.201321
H	-3.870469	-0.139144	-0.198458
H	-5.020818	1.049053	1.641652
H	-3.936053	2.973571	2.748706
H	-1.765964	5.086149	-0.163440
H	0.621292	4.455106	3.332784
H	-0.015804	6.542046	-1.096280
H	2.369739	5.939375	2.402407
H	2.058000	6.980387	0.179573

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	1.715545
Cl2	C14	1.717035
O3	C15	1.424022
O3	C13	1.344407
O4	C13	1.201192
O5	C20	1.357411
O5	C23	1.369088
N6	C17	1.148497
C7	C9	1.521410
C7	C8	1.491438
C7	C11	1.510444
C7	C10	1.508924
C8	C9	1.510174
C8	C12	1.479342
C8	H29	1.087512
C9	H30	1.083641
C9	C13	1.475614
C10	H31	1.091021
C10	H32	1.091275
C10	H33	1.086618
C11	H35	1.091819
C11	H34	1.090199
C11	H36	1.090654
C12	C14	1.326381
C12	H37	1.083898
C15	C16	1.508924
C15	H38	1.094242
C15	C17	1.464847
C16	C18	1.390374
C16	C19	1.385988
C18	H39	1.083475
C18	C20	1.387300
C19	H40	1.081402
C19	C21	1.387726
C20	C22	1.391226
C21	C22	1.382404
C21	H41	1.081609
C22	H42	1.082025
C23	C24	1.388909
C23	C25	1.385633
C24	H43	1.082598
C24	C26	1.385602
C25	C27	1.387037
C25	H44	1.082016
C26	C28	1.387667
C26	H45	1.081695
C27	C28	1.386185
C27	H46	1.081889
C28	H47	1.081414

Total SCF energy

	Value	Units
Total Energy	-2050.66050621	Eh
Nuclear Repulsion	2749.68643477	Eh
Electronic Energy	-4800.34694098	Eh
One Electron Energy	-8275.02516673	Eh
Two Electron Energy	3474.67822575	Eh
Potential Energy	-4095.20107084	Eh
Kinetic Energy	2044.54056463	Eh
Virial Ratio	2.00299331
Dispersion correction	-0.024347708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.15217	11.08228	-0.06989
y	17.81763	-18.29556	-0.47793
z	28.18296	-26.61924	1.56371
μ [Debye]			4.15994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66050621	Eh
Final Single Point Energy	-2050.68485392
Nuclear Repulsion	2749.68643477	Eh
Dispersion correction	-0.024347708	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License