Cypermethrin_CONF38_gas

Title:	Cypermethrin_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456698
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_CONF38_gas
Cl	-3.828466	-3.589565	-1.162818
Cl	-3.451134	-5.757055	0.704577
O	1.854232	-1.005338	0.452546
O	0.226277	-0.338090	-0.933036
O	1.829291	4.478580	-0.706513
N	5.036265	-1.674778	-0.121218
C	-1.581587	-0.992514	1.544452
C	-1.661485	-2.102005	0.538378
C	-0.306716	-1.622427	1.015000
C	-2.001595	0.388707	1.104597
C	-1.905108	-1.271815	2.992630
C	-2.101083	-3.458133	0.894105
C	0.572399	-0.917372	0.060278
C	-3.003962	-4.168008	0.228368
C	2.819686	-0.309404	-0.334228
C	2.976137	1.111624	0.149640
C	4.059230	-1.077659	-0.206094
C	2.319792	2.129719	-0.528117
C	3.722912	1.392446	1.288028
C	2.409317	3.434180	-0.056815
C	3.813581	2.697799	1.739839
C	3.154591	3.721190	1.077282
C	0.552214	4.376836	-1.180854
C	-0.444746	3.687121	-0.502778
C	0.264778	5.053213	-2.357678
C	-1.732806	3.679443	-1.015606
C	-1.029040	5.043035	-2.853503
C	-2.033419	4.355731	-2.188187
H	-1.919702	-1.779596	-0.463977
H	0.218029	-2.258752	1.719025
H	-1.825363	0.572042	0.047721
H	-1.469314	1.152947	1.675090
H	-3.068199	0.519224	1.294642
H	-1.544414	-2.240696	3.335652
H	-2.984027	-1.246712	3.152612
H	-1.454830	-0.512654	3.633676
H	-1.655712	-3.932893	1.759738
H	2.529229	-0.316076	-1.389010
H	1.735230	1.907473	-1.412110
H	4.243689	0.601484	1.812386
H	4.399915	2.922974	2.620304
H	3.220126	4.742954	1.426992
H	-0.225628	3.162621	0.418257
H	1.053145	5.586681	-2.872092
H	-2.508408	3.143140	-0.484507
H	-1.249945	5.573283	-3.770326
H	-3.041408	4.347993	-2.579589

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	1.717499
Cl2	C14	1.718083
O3	C13	1.343394
O3	C15	1.426688
O4	C13	1.200850
O5	C20	1.359893
O5	C23	1.366117
N6	C17	1.148195
C7	C9	1.517368
C7	C11	1.509932
C7	C8	1.499846
C7	C10	1.509189
C8	C9	1.514121
C8	C12	1.469310
C8	H29	1.084131
C9	C13	1.476970
C9	H30	1.084398
C10	H32	1.092176
C10	H31	1.087040
C10	H33	1.091236
C11	H36	1.090878
C11	H35	1.091004
C11	H34	1.089263
C12	H37	1.083085
C12	C14	1.327524
C15	C17	1.463934
C15	H38	1.094063
C15	C16	1.509280
C16	C19	1.390130
C16	C18	1.388042
C18	H39	1.082843
C18	C20	1.389877
C19	H40	1.082488
C19	C21	1.384305
C20	C22	1.387078
C21	H41	1.081531
C21	C22	1.385849
C22	H42	1.081940
C23	C25	1.387451
C23	C24	1.389037
C24	C26	1.386416
C24	H43	1.082321
C25	H44	1.082004
C25	C27	1.385609
C26	C28	1.386607
C26	H45	1.082241
C27	H46	1.081909
C27	C28	1.387015
C28	H47	1.081340

Total SCF energy

	Value	Units
Total Energy	-2050.66137494	Eh
Nuclear Repulsion	2760.53220412	Eh
Electronic Energy	-4811.19357907	Eh
One Electron Energy	-8296.04509986	Eh
Two Electron Energy	3484.85152079	Eh
Potential Energy	-4095.19352126	Eh
Kinetic Energy	2044.53214631	Eh
Virial Ratio	2.00299786
Dispersion correction	-0.025134193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.53200	-6.56223	-1.03024
y	32.45745	-31.45085	1.00660
z	10.27303	-9.37790	0.89513
μ [Debye]			4.31050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66137494	Eh
Final Single Point Energy	-2050.68650914
Nuclear Repulsion	2760.53220412	Eh
Dispersion correction	-0.025134193	Eh

Report data

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