Cypermethrin_CONF317_gas

Title:	Cypermethrin_CONF317_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456681
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_CONF317_gas
Cl	-1.032116	-4.335075	2.047262
Cl	-3.649834	-5.371018	1.401393
O	0.736263	-0.286838	1.161636
O	1.567721	-1.893659	-0.154535
O	1.307210	3.741901	-2.075286
N	1.966250	1.854790	3.363522
C	-1.378056	-1.559071	-1.310210
C	-1.163810	-2.894672	-0.674186
C	-0.801042	-1.654265	0.094581
C	-0.497764	-1.152838	-2.467393
C	-2.779584	-1.005315	-1.395213
C	-2.300286	-3.732050	-0.229801
C	0.620937	-1.339456	0.329398
C	-2.323668	-4.391519	0.920572
C	2.044852	0.246861	1.305386
C	2.473790	1.009229	0.073343
C	1.983615	1.137439	2.466938
C	1.658500	2.033238	-0.398231
C	3.647075	0.678143	-0.580141
C	2.039581	2.737884	-1.530306
C	4.016296	1.390943	-1.713390
C	3.223470	2.416353	-2.189970
C	0.252474	4.271141	-1.378576
C	-1.028298	4.074767	-1.868842
C	0.468657	5.025571	-0.233846
C	-2.104913	4.650135	-1.208920
C	-0.615106	5.587832	0.421585
C	-1.902905	5.403208	-0.062537
H	-0.308910	-3.453835	-1.046847
H	-1.471754	-1.343932	0.887817
H	0.489709	-1.606832	-2.431242
H	-0.365648	-0.069564	-2.493720
H	-0.964078	-1.452654	-3.407464
H	-3.283012	-1.365935	-2.294595
H	-2.755185	0.084248	-1.444695
H	-3.392655	-1.281617	-0.537012
H	-3.154723	-3.842100	-0.887273
H	2.768499	-0.545628	1.521879
H	0.739410	2.276200	0.120687
H	4.262978	-0.134942	-0.220011
H	4.931012	1.139740	-2.233026
H	3.507326	2.973761	-3.072733
H	-1.174293	3.487832	-2.766319
H	1.474347	5.171856	0.139218
H	-3.105712	4.505376	-1.593772
H	-0.449843	6.175243	1.314709
H	-2.744471	5.848067	0.450828

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	1.714854
Cl2	C14	1.717359
O3	C13	1.346820
O3	C15	1.420529
O4	C13	1.199055
O5	C23	1.370390
O5	C20	1.356990
N6	C17	1.148371
C7	C8	1.494743
C7	C9	1.521659
C7	C11	1.509355
C7	C10	1.509640
C8	C12	1.479952
C8	C9	1.503733
C8	H29	1.087379
C9	H30	1.084152
C9	C13	1.475218
C10	H32	1.091618
C10	H33	1.091362
C10	H31	1.087438
C11	H36	1.090279
C11	H35	1.090959
C11	H34	1.091959
C12	C14	1.326199
C12	H37	1.083717
C15	C16	1.511001
C15	C17	1.464951
C15	H38	1.094794
C16	C19	1.383205
C16	C18	1.391285
C18	H39	1.083066
C18	C20	1.386846
C19	H40	1.081729
C19	C21	1.388763
C20	C22	1.392886
C21	H41	1.081587
C21	C22	1.381002
C22	H42	1.081919
C23	C25	1.387914
C23	C24	1.385388
C24	H43	1.082253
C24	C26	1.387676
C25	H44	1.082584
C25	C27	1.385738
C26	C28	1.386405
C26	H45	1.081973
C27	C28	1.388123
C27	H46	1.081681
C28	H47	1.081516

Total SCF energy

	Value	Units
Total Energy	-2050.65916863	Eh
Nuclear Repulsion	2807.42725840	Eh
Electronic Energy	-4858.08642703	Eh
One Electron Energy	-8390.29782719	Eh
Two Electron Energy	3532.21140016	Eh
Potential Energy	-4095.20275836	Eh
Kinetic Energy	2044.54358972	Eh
Virial Ratio	2.00299117
Dispersion correction	-0.025890428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.36247	-3.02091	-0.65843
y	28.63841	-28.51894	0.11947
z	-23.10807	21.61068	-1.49739
μ [Debye]			4.16885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65916863	Eh
Final Single Point Energy	-2050.68505906
Nuclear Repulsion	2807.4272584	Eh
Dispersion correction	-0.025890428	Eh

Report data

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