Cypermethrin_CONF72_gas

Title:	Cypermethrin_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456735
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_CONF72_gas
Cl	-4.457934	-3.267040	0.140540
Cl	-3.627239	-6.013170	-0.166191
O	1.736371	-1.191061	-0.620097
O	-0.243592	-0.166749	-0.435310
O	1.785085	4.572621	0.564557
N	4.521224	-0.696989	-2.331440
C	-0.561917	-2.358540	1.826511
C	-1.413654	-2.685900	0.633172
C	0.052719	-2.379252	0.439166
C	-0.810401	-1.049710	2.535612
C	-0.130480	-3.463959	2.760174
C	-1.894607	-4.050525	0.370848
C	0.446929	-1.127806	-0.240276
C	-3.158094	-4.389983	0.145839
C	2.281405	-0.002690	-1.178898
C	2.531750	1.051257	-0.125723
C	3.533210	-0.409445	-1.821514
C	2.011392	2.324051	-0.304594
C	3.268614	0.736143	1.007145
C	2.229104	3.295139	0.665329
C	3.477067	1.713227	1.967840
C	2.959723	2.986763	1.806940
C	0.824596	4.908382	-0.351481
C	1.137291	5.874028	-1.294806
C	-0.443810	4.345130	-0.303247
C	0.165328	6.288295	-2.193602
C	-1.402587	4.759384	-1.214275
C	-1.103997	5.731379	-2.159299
H	-2.083848	-1.890324	0.327362
H	0.710885	-3.218656	0.242712
H	0.106886	-0.679914	2.998533
H	-1.544456	-1.199493	3.329085
H	-1.189614	-0.272242	1.876719
H	-0.926778	-3.697965	3.468456
H	0.744736	-3.154075	3.333184
H	0.130679	-4.386473	2.242869
H	-1.169467	-4.854911	0.352703
H	1.619493	0.397390	-1.954240
H	1.432303	2.547431	-1.191245
H	3.680398	-0.255947	1.139674
H	4.050754	1.481866	2.855239
H	3.120727	3.750259	2.556449
H	2.130997	6.301980	-1.314310
H	-0.679229	3.590106	0.436327
H	0.406112	7.047381	-2.926104
H	-2.391026	4.320806	-1.179955
H	-1.858755	6.054431	-2.863383

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	1.717735
Cl2	C14	1.718196
O3	C13	1.345706
O3	C15	1.421811
O4	C13	1.199370
O5	C20	1.356196
O5	C23	1.369087
N6	C17	1.148424
C7	C9	1.517542
C7	C11	1.509906
C7	C8	1.502225
C7	C10	1.509173
C8	H29	1.084261
C8	C9	1.510603
C8	C12	1.470487
C9	C13	1.477552
C9	H30	1.084609
C10	H31	1.091998
C10	H33	1.087382
C10	H32	1.091270
C11	H36	1.089422
C11	H34	1.091106
C11	H35	1.091042
C12	C14	1.327501
C12	H37	1.083141
C15	C17	1.464725
C15	H38	1.095147
C15	C16	1.510846
C16	C19	1.387680
C16	C18	1.386640
C18	C20	1.389662
C18	H39	1.082309
C19	H40	1.082300
C19	C21	1.386031
C20	C22	1.390027
C21	H41	1.081722
C21	C22	1.383990
C22	H42	1.081948
C23	C24	1.385681
C23	C25	1.388680
C24	C26	1.387142
C24	H43	1.082116
C25	H44	1.082799
C25	C27	1.385941
C26	H45	1.082011
C26	C28	1.386549
C27	C28	1.388164
C27	H46	1.081915
C28	H47	1.081553

Total SCF energy

	Value	Units
Total Energy	-2050.66098410	Eh
Nuclear Repulsion	2717.99378331	Eh
Electronic Energy	-4768.65476742	Eh
One Electron Energy	-8211.17980234	Eh
Two Electron Energy	3442.52503492	Eh
Potential Energy	-4095.18447029	Eh
Kinetic Energy	2044.52348618	Eh
Virial Ratio	2.00300192
Dispersion correction	-0.023894044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.69522	-17.29305	-0.59783
y	24.01078	-23.64898	0.36180
z	12.59986	-11.53459	1.06526
μ [Debye]			3.23825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6609841	Eh
Final Single Point Energy	-2050.68487815
Nuclear Repulsion	2717.99378331	Eh
Dispersion correction	-0.023894044	Eh

Report data

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