Cypermethrin_beta_CONF95_gas

Title:	Cypermethrin_beta_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457153
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_beta_CONF95_gas
Cl	-2.678971	0.659137	-0.161640
Cl	-5.065529	-0.813268	-0.845814
O	1.316044	-1.720138	-0.241081
O	1.508453	-3.599090	-1.429742
O	1.690557	3.133351	1.242826
N	2.618264	-0.657517	-3.187205
C	-0.942124	-3.345832	1.175508
C	-1.427544	-2.170574	0.378424
C	-0.522562	-3.200179	-0.272236
C	0.038049	-3.080759	2.293265
C	-1.871693	-4.497017	1.476573
C	-2.816273	-2.032764	-0.077925
C	0.855854	-2.894093	-0.714691
C	-3.428544	-0.879770	-0.321404
C	2.608436	-1.317078	-0.654398
C	3.007997	-0.106829	0.152507
C	2.600451	-0.974316	-2.083350
C	2.107708	0.940995	0.313747
C	4.283509	-0.033920	0.686187
C	2.503461	2.073612	1.010435
C	4.664177	1.102768	1.387518
C	3.785363	2.155664	1.548776
C	0.587896	3.355521	0.461545
C	0.688941	3.473490	-0.918494
C	-0.630357	3.524214	1.100008
C	-0.448558	3.753319	-1.659052
C	-1.758477	3.820304	0.348408
C	-1.673922	3.928233	-1.031410
H	-0.942456	-1.234682	0.625807
H	-0.994854	-3.904467	-0.947849
H	0.707913	-3.931473	2.430666
H	-0.504315	-2.935446	3.228854
H	0.645636	-2.193895	2.129578
H	-2.503002	-4.266894	2.336243
H	-1.295719	-5.391969	1.715790
H	-2.524848	-4.752443	0.642780
H	-3.398724	-2.931686	-0.237773
H	3.333472	-2.124149	-0.509114
H	1.110921	0.873390	-0.103843
H	4.980152	-0.851844	0.554628
H	5.658828	1.169073	1.807010
H	4.077319	3.046011	2.089654
H	1.644677	3.348824	-1.411909
H	-0.688351	3.433861	2.176598
H	-0.371908	3.839617	-2.734575
H	-2.708956	3.958759	0.846457
H	-2.557050	4.148816	-1.615099

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	1.719191
Cl2	C14	1.720218
O3	C13	1.346942
O3	C15	1.415474
O4	C13	1.197583
O5	C20	1.355679
O5	C23	1.369533
N6	C17	1.148553
C7	C10	1.510094
C7	C11	1.509955
C7	C8	1.500735
C7	C9	1.514335
C8	H29	1.082775
C8	C9	1.517378
C8	C12	1.468269
C9	H30	1.084221
C9	C13	1.479691
C10	H33	1.087420
C10	H31	1.091472
C10	H32	1.091147
C11	H36	1.089525
C11	H35	1.090830
C11	H34	1.091119
C12	H37	1.082987
C12	C14	1.327988
C15	H38	1.094600
C15	C17	1.469508
C15	C16	1.508459
C16	C19	1.384580
C16	C18	1.390846
C18	C20	1.387377
C18	H39	1.082837
C19	C21	1.388824
C19	H40	1.082413
C20	C22	1.392773
C21	H41	1.081527
C21	C22	1.380908
C22	H42	1.081899
C23	C24	1.388753
C23	C25	1.385725
C24	H43	1.082789
C24	C26	1.385870
C25	C27	1.387525
C25	H44	1.081930
C26	C28	1.387821
C26	H45	1.081699
C27	H46	1.081958
C27	C28	1.386613
C28	H47	1.081325

Total SCF energy

	Value	Units
Total Energy	-2050.65795883	Eh
Nuclear Repulsion	2884.31736357	Eh
Electronic Energy	-4934.97532240	Eh
One Electron Energy	-8543.91118033	Eh
Two Electron Energy	3608.93585792	Eh
Potential Energy	-4095.18667089	Eh
Kinetic Energy	2044.52871206	Eh
Virial Ratio	2.00299788
Dispersion correction	-0.026466677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.47546	-14.71416	-0.23871
y	-9.23857	9.01798	-0.22059
z	14.23415	-12.33562	1.89853
μ [Debye]			4.89590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65795883	Eh
Final Single Point Energy	-2050.68442551
Nuclear Repulsion	2884.31736357	Eh
Dispersion correction	-0.026466677	Eh

Report data

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