Cypermethrin_CONF138_gas

Title:	Cypermethrin_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456613
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_CONF138_gas
Cl	-0.335928	-6.425201	0.471289
Cl	-2.539130	-6.501026	2.330680
O	0.807550	-0.452555	1.304666
O	1.367673	-1.773231	-0.412121
O	-0.238801	4.065547	-0.728609
N	2.590534	1.273520	3.497268
C	-1.727226	-2.233970	-0.572715
C	-1.089544	-3.384828	0.145172
C	-0.798296	-1.963729	0.594444
C	-1.288250	-1.958208	-1.990555
C	-3.185147	-1.913043	-0.339156
C	-1.842127	-4.267598	1.043952
C	0.562322	-1.424453	0.405261
C	-1.598434	-5.556657	1.245936
C	2.040320	0.238138	1.162241
C	1.950722	1.312885	0.105569
C	2.331132	0.813797	2.477357
C	0.921082	2.242524	0.164679
C	2.889838	1.370955	-0.911290
C	0.829040	3.228010	-0.805164
C	2.796161	2.369970	-1.869059
C	1.770799	3.298740	-1.827689
C	-0.116360	5.371249	-1.115248
C	0.949028	6.161247	-0.701989
C	-1.131891	5.906042	-1.892991
C	0.991795	7.493501	-1.081553
C	-1.081521	7.243238	-2.256290
C	-0.019344	8.040681	-1.858498
H	-0.273275	-3.853692	-0.392228
H	-1.286233	-1.634199	1.504604
H	-1.383864	-0.896791	-2.225790
H	-1.929173	-2.509234	-2.680482
H	-0.260667	-2.252867	-2.184346
H	-3.393656	-0.883763	-0.633568
H	-3.489848	-2.016095	0.701593
H	-3.821477	-2.566246	-0.938218
H	-2.665401	-3.843171	1.604764
H	2.848537	-0.456715	0.912860
H	0.184035	2.211578	0.957876
H	3.682914	0.636896	-0.964777
H	3.522915	2.417861	-2.668555
H	1.700677	4.065179	-2.588394
H	1.734057	5.744621	-0.083722
H	-1.956467	5.277100	-2.201697
H	1.820315	8.109327	-0.757661
H	-1.876862	7.660195	-2.859729
H	0.019009	9.082044	-2.147633

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	1.717081
Cl2	C14	1.718549
O3	C15	1.420234
O3	C13	1.346719
O4	C13	1.199312
O5	C23	1.367238
O5	C20	1.359269
N6	C17	1.148413
C7	C8	1.498824
C7	C11	1.510986
C7	C9	1.515982
C7	C10	1.509641
C8	C12	1.467470
C8	H29	1.083941
C8	C9	1.518616
C9	H30	1.084004
C9	C13	1.475768
C10	H31	1.091368
C10	H33	1.086419
C10	H32	1.091060
C11	H35	1.089321
C11	H34	1.090675
C11	H36	1.091084
C12	C14	1.327350
C12	H37	1.082787
C15	H38	1.094635
C15	C17	1.464747
C15	C16	1.509856
C16	C18	1.388482
C16	C19	1.385393
C18	C20	1.385731
C18	H39	1.083216
C19	H40	1.081976
C19	C21	1.387129
C20	C22	1.391930
C21	C22	1.384085
C21	H41	1.081508
C22	H42	1.082136
C23	C24	1.389220
C23	C25	1.386431
C24	C26	1.385929
C24	H43	1.082637
C25	C27	1.386584
C25	H44	1.082032
C26	H45	1.081939
C26	C28	1.387606
C27	H46	1.081924
C27	C28	1.386497
C28	H47	1.081437

Total SCF energy

	Value	Units
Total Energy	-2050.66143779	Eh
Nuclear Repulsion	2662.18125656	Eh
Electronic Energy	-4712.84269435	Eh
One Electron Energy	-8099.58445053	Eh
Two Electron Energy	3386.74175618	Eh
Potential Energy	-4095.20022310	Eh
Kinetic Energy	2044.53878531	Eh
Virial Ratio	2.00299464
Dispersion correction	-0.022828031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.80551	2.10551	-0.70001
y	40.08275	-39.24841	0.83434
z	-20.82324	19.18618	-1.63706
μ [Debye]			4.99779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66143779	Eh
Final Single Point Energy	-2050.68426582
Nuclear Repulsion	2662.18125656	Eh
Dispersion correction	-0.022828031	Eh

Report data

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