Cypermethrin_zeta_CONF176_gas

Title:	Cypermethrin_zeta_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457925
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_CONF176_gas
Cl	-0.723832	1.602731	-3.517466
Cl	-3.534349	2.222080	-3.687911
O	1.284607	1.517248	0.555496
O	-0.086356	0.541236	2.027472
O	0.905134	-4.232049	0.679127
N	4.518325	1.457647	-0.087200
C	-0.757318	3.819694	0.499539
C	-0.875138	2.912476	-0.685290
C	-0.922160	2.330287	0.721201
C	0.562306	4.513765	0.739633
C	-1.937991	4.667688	0.914013
C	-2.069202	2.831679	-1.535533
C	0.106785	1.378446	1.190537
C	-2.097751	2.293585	-2.749014
C	2.246944	0.490182	0.767458
C	1.863623	-0.763013	0.018690
C	3.514645	1.041856	0.285012
C	1.598837	-1.922429	0.728443
C	1.716606	-0.726755	-1.362526
C	1.166725	-3.056753	0.051175
C	1.302787	-1.868008	-2.027902
C	1.019761	-3.030470	-1.328462
C	0.371779	-4.251005	1.937836
C	0.817051	-5.249926	2.791318
C	-0.610358	-3.357890	2.348105
C	0.272965	-5.357193	4.061592
C	-1.136001	-3.470596	3.625852
C	-0.700491	-4.466013	4.487731
H	0.057933	2.735537	-1.205745
H	-1.901017	2.038858	1.084465
H	0.719316	4.686768	1.805570
H	0.554728	5.486901	0.246406
H	1.417532	3.962633	0.358425
H	-2.891525	4.145569	0.839162
H	-1.999051	5.566225	0.298006
H	-1.828344	4.983344	1.952203
H	-3.006218	3.220538	-1.157087
H	2.355225	0.273494	1.834904
H	1.704267	-1.932549	1.805734
H	1.921380	0.180822	-1.915771
H	1.184316	-1.851411	-3.102759
H	0.682984	-3.919920	-1.844266
H	1.580536	-5.938540	2.453992
H	-0.961315	-2.574717	1.688784
H	0.620910	-6.139194	4.723461
H	-1.895712	-2.769550	3.944575
H	-1.118809	-4.547658	5.481652

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	1.719143
Cl2	C14	1.717689
O3	C15	1.423336
O3	C13	1.345291
O4	C13	1.199452
O5	C23	1.367178
O5	C20	1.357967
N6	C17	1.148389
C7	C9	1.514807
C7	C11	1.511579
C7	C8	1.496912
C7	C10	1.510228
C8	C12	1.468070
C8	H29	1.082960
C8	C9	1.522948
C9	H30	1.083998
C9	C13	1.478176
C10	H33	1.086498
C10	H31	1.091240
C10	H32	1.091020
C11	H35	1.091129
C11	H36	1.090642
C11	H34	1.089696
C12	H37	1.082789
C12	C14	1.327741
C15	C16	1.509333
C15	H38	1.094586
C15	C17	1.464296
C16	C19	1.389491
C16	C18	1.384957
C18	H39	1.082485
C18	C20	1.390001
C19	H40	1.082455
C19	C21	1.384352
C20	C22	1.387691
C21	H41	1.081494
C21	C22	1.385871
C22	H42	1.081940
C23	C24	1.387279
C23	C25	1.389449
C24	H43	1.082076
C24	C26	1.386049
C25	C27	1.386233
C25	H44	1.082236
C26	C28	1.386872
C26	H45	1.081971
C27	H46	1.081763
C27	C28	1.386852
C28	H47	1.081450

Total SCF energy

	Value	Units
Total Energy	-2050.65757434	Eh
Nuclear Repulsion	2812.37780711	Eh
Electronic Energy	-4863.03538144	Eh
One Electron Energy	-8399.95652099	Eh
Two Electron Energy	3536.92113954	Eh
Potential Energy	-4095.19398592	Eh
Kinetic Energy	2044.53641158	Eh
Virial Ratio	2.00299391
Dispersion correction	-0.025655004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.82568	-4.08891	-1.26323
y	2.20152	-1.75830	0.44322
z	27.78558	-27.17126	0.61432
μ [Debye]			3.74395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65757434	Eh
Final Single Point Energy	-2050.68322934
Nuclear Repulsion	2812.37780711	Eh
Dispersion correction	-0.025655004	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License