Cypermethrin_zeta_CONF20_gas

Title:	Cypermethrin_zeta_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457936
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_CONF20_gas
Cl	-2.561845	-0.249761	0.514683
Cl	-4.166436	1.100170	2.496825
O	1.585446	1.596364	-0.581518
O	2.607421	2.429877	1.223115
O	0.732904	-3.385326	0.556877
N	2.669402	0.415123	-3.472156
C	-0.498164	3.802505	-0.111308
C	-0.994257	2.461780	0.336950
C	0.335636	2.987392	0.856513
C	-0.095187	3.965131	-1.558204
C	-1.104583	5.061751	0.463245
C	-2.120276	2.298733	1.265517
C	1.623770	2.332116	0.546206
C	-2.846041	1.195006	1.399240
C	2.753986	0.856008	-0.897034
C	2.812919	-0.452828	-0.146673
C	2.693274	0.618312	-2.341988
C	1.704161	-1.291348	-0.157867
C	3.967649	-0.811753	0.526855
C	1.771324	-2.514230	0.493520
C	4.019197	-2.034440	1.181764
C	2.933135	-2.888633	1.162621
C	-0.247640	-3.374784	-0.397088
C	-1.563306	-3.384386	0.038624
C	0.050326	-3.413024	-1.753373
C	-2.590029	-3.430397	-0.893182
C	-0.985124	-3.446477	-2.673742
C	-2.306417	-3.454475	-2.250167
H	-0.906919	1.679163	-0.406838
H	0.336525	3.363011	1.873302
H	0.712650	4.692394	-1.656805
H	-0.945201	4.339797	-2.130283
H	0.226806	3.038920	-2.026216
H	-0.421659	5.901494	0.328574
H	-1.314785	4.991667	1.530009
H	-2.037741	5.306511	-0.046656
H	-2.393991	3.134017	1.897704
H	3.653850	1.443002	-0.687795
H	0.798625	-0.991232	-0.670579
H	4.818679	-0.143922	0.547600
H	4.916306	-2.325152	1.711189
H	2.969199	-3.845171	1.666856
H	-1.775622	-3.360060	1.099178
H	1.078948	-3.415190	-2.090771
H	-3.616675	-3.439369	-0.552022
H	-0.753205	-3.470851	-3.730037
H	-3.109520	-3.482729	-2.973867

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	1.717719
Cl2	C14	1.719631
O3	C13	1.347056
O3	C15	1.418860
O4	C13	1.198054
O5	C20	1.356886
O5	C23	1.368074
N6	C17	1.148536
C7	C10	1.510743
C7	C11	1.511144
C7	C8	1.498195
C7	C9	1.515358
C8	C12	1.468584
C8	H29	1.083207
C8	C9	1.521456
C9	H30	1.083951
C9	C13	1.478163
C10	H32	1.090950
C10	H31	1.091437
C10	H33	1.086546
C11	H34	1.090729
C11	H35	1.089533
C11	H36	1.091188
C12	C14	1.327716
C12	H37	1.082719
C15	H38	1.094577
C15	C17	1.465632
C15	C16	1.509823
C16	C19	1.384149
C16	C18	1.390175
C18	C20	1.387176
C18	H39	1.083023
C19	H40	1.081980
C19	C21	1.387994
C20	C22	1.392005
C21	H41	1.081485
C21	C22	1.381862
C22	H42	1.081905
C23	C25	1.389156
C23	C24	1.385970
C24	H43	1.081871
C24	C26	1.387278
C25	H44	1.082546
C25	C27	1.385769
C26	H45	1.081884
C26	C28	1.386515
C27	C28	1.387550
C27	H46	1.081730
C28	H47	1.081441

Total SCF energy

	Value	Units
Total Energy	-2050.65858625	Eh
Nuclear Repulsion	2896.18101181	Eh
Electronic Energy	-4946.83959806	Eh
One Electron Energy	-8567.72552054	Eh
Two Electron Energy	3620.88592248	Eh
Potential Energy	-4095.19744643	Eh
Kinetic Energy	2044.53886018	Eh
Virial Ratio	2.00299321
Dispersion correction	-0.026793173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.51594	-11.89603	-0.38009
y	11.43270	-10.81480	0.61790
z	-10.40714	10.87531	0.46817
μ [Debye]			2.19459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65858625	Eh
Final Single Point Energy	-2050.68537943
Nuclear Repulsion	2896.18101181	Eh
Dispersion correction	-0.026793173	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License