Cypermethrin_zeta_CONF311_gas

Title:	Cypermethrin_zeta_CONF311_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457966
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_zeta_CONF311_gas
Cl	-1.839712	3.505991	-2.603507
Cl	-3.883728	5.312514	-1.658324
O	0.429269	0.494780	-0.836912
O	1.813204	2.234077	-0.565787
O	1.629685	-3.754118	2.177478
N	0.530435	-1.980994	-3.051167
C	-0.375650	3.151953	1.469641
C	-0.532206	3.898265	0.187317
C	-0.462325	2.391433	0.153818
C	0.927842	3.253828	2.222699
C	-1.577938	3.004597	2.371701
C	-1.796543	4.587473	-0.152079
C	0.723118	1.745565	-0.439907
C	-2.420132	4.481153	-1.317627
C	1.514355	-0.291087	-1.318706
C	2.202567	-1.008783	-0.183794
C	0.943307	-1.230515	-2.286172
C	1.560495	-2.070015	0.445333
C	3.445341	-0.575857	0.250521
C	2.185943	-2.717690	1.500530
C	4.053505	-1.222304	1.318006
C	3.435844	-2.291075	1.939807
C	0.642140	-4.506633	1.598798
C	-0.543270	-4.666791	2.297757
C	0.836662	-5.137349	0.377022
C	-1.543431	-5.469055	1.768104
C	-0.175073	-5.925684	-0.146874
C	-1.366075	-6.096176	0.544758
H	0.366230	4.394934	-0.171551
H	-1.393502	1.861936	-0.010033
H	1.780333	3.440090	1.575204
H	1.124654	2.338771	2.783611
H	0.869708	4.074060	2.940327
H	-1.670910	3.869554	3.031521
H	-1.475985	2.119775	3.001150
H	-2.510996	2.909204	1.815851
H	-2.236020	5.244939	0.589213
H	2.235443	0.336401	-1.850941
H	0.585250	-2.394455	0.102862
H	3.930638	0.261682	-0.232011
H	5.024044	-0.893618	1.664373
H	3.911388	-2.804625	2.765039
H	-0.674496	-4.169888	3.249954
H	1.766795	-5.012023	-0.162538
H	-2.468475	-5.596265	2.314610
H	-0.027448	-6.411558	-1.101919
H	-2.150666	-6.714889	0.131046

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	1.715026
Cl2	C14	1.717367
O3	C13	1.344776
O3	C15	1.423771
O4	C13	1.201157
O5	C20	1.357153
O5	C23	1.369815
N6	C17	1.148433
C7	C9	1.522266
C7	C8	1.491927
C7	C11	1.510272
C7	C10	1.508829
C8	C9	1.508823
C8	C12	1.479441
C8	H29	1.087499
C9	H30	1.083653
C9	C13	1.474764
C10	H32	1.091186
C10	H33	1.091398
C10	H31	1.086593
C11	H34	1.091859
C11	H36	1.090260
C11	H35	1.090647
C12	C14	1.326148
C12	H37	1.083935
C15	C16	1.508890
C15	H38	1.094067
C15	C17	1.464449
C16	C19	1.385836
C16	C18	1.390781
C18	H39	1.083352
C18	C20	1.387122
C19	H40	1.081583
C19	C21	1.388266
C20	C22	1.391839
C21	C22	1.382177
C21	H41	1.081643
C22	H42	1.082074
C23	C25	1.388661
C23	C24	1.385421
C24	H43	1.082041
C24	C26	1.387257
C25	H44	1.082580
C25	C27	1.385477
C26	C28	1.386114
C26	H45	1.081923
C27	C28	1.387771
C27	H46	1.081655
C28	H47	1.081456

Total SCF energy

	Value	Units
Total Energy	-2050.66047515	Eh
Nuclear Repulsion	2753.27405602	Eh
Electronic Energy	-4803.93453118	Eh
One Electron Energy	-8282.16252173	Eh
Two Electron Energy	3478.22799056	Eh
Potential Energy	-4095.20244212	Eh
Kinetic Energy	2044.54196697	Eh
Virial Ratio	2.00299261
Dispersion correction	-0.024413771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.79351	-13.66440	0.12911
y	-17.17834	17.61074	0.43240
z	27.03639	-25.41489	1.62149
μ [Debye]			4.27814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66047515	Eh
Final Single Point Energy	-2050.68488892
Nuclear Repulsion	2753.27405602	Eh
Dispersion correction	-0.024413771	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License