Cypermethrin_theta_CONF72_gas

Title:	Cypermethrin_theta_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457624
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_theta_CONF72_gas
Cl	1.748831	-5.564881	1.690148
Cl	2.941316	-6.620518	-0.713750
O	-1.412819	-0.769297	-1.569684
O	-1.502895	-1.756212	0.435038
O	0.066637	3.845005	-0.093170
N	-3.554634	0.890834	-3.475127
C	1.635743	-1.639046	-0.188257
C	1.110096	-3.042788	-0.054669
C	0.410752	-2.073295	-0.971001
C	1.491235	-0.716314	0.997546
C	2.884360	-1.377717	-0.994673
C	1.816396	-4.197558	-0.626272
C	-0.920884	-1.555662	-0.593182
C	2.125219	-5.306555	0.034631
C	-2.582235	-0.034469	-1.234253
C	-2.270493	1.098112	-0.283556
C	-3.110542	0.474244	-2.501513
C	-1.268301	2.000727	-0.608975
C	-2.969481	1.223148	0.906810
C	-0.957982	3.029806	0.268482
C	-2.659634	2.262280	1.769731
C	-1.655398	3.166004	1.464536
C	0.150884	5.101324	0.445426
C	-0.844053	6.041550	0.213011
C	1.274315	5.425669	1.188140
C	-0.705334	7.317644	0.734877
C	1.405377	6.709285	1.698900
C	0.416888	7.656013	1.478855
H	0.586758	-3.238264	0.874433
H	0.564921	-2.185433	-2.039070
H	0.623575	-0.944471	1.612552
H	1.407338	0.322916	0.673387
H	2.374772	-0.795326	1.632816
H	3.774390	-1.561371	-0.390938
H	2.911678	-0.336978	-1.320608
H	2.957343	-1.999362	-1.886194
H	2.110786	-4.158108	-1.667832
H	-3.339939	-0.689383	-0.791618
H	-0.720477	1.916717	-1.539898
H	-3.737855	0.507434	1.167010
H	-3.195715	2.363744	2.703710
H	-1.415691	3.962039	2.156758
H	-1.713896	5.778565	-0.375540
H	2.039772	4.679566	1.356369
H	-1.476979	8.053532	0.551932
H	2.283729	6.965795	2.276141
H	0.521598	8.654892	1.879927

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	1.717305
Cl2	C14	1.718309
O3	C15	1.421274
O3	C13	1.346821
O4	C13	1.198413
O5	C23	1.369496
O5	C20	1.358376
N6	C17	1.148342
C7	C9	1.517189
C7	C11	1.509187
C7	C8	1.504873
C7	C10	1.509452
C8	C9	1.506208
C8	H29	1.084124
C8	C12	1.469382
C9	H30	1.084949
C9	C13	1.477818
C10	H32	1.091841
C10	H33	1.091077
C10	H31	1.087714
C11	H35	1.090925
C11	H34	1.091045
C11	H36	1.089302
C12	H37	1.083083
C12	C14	1.327418
C15	H38	1.094967
C15	C17	1.464188
C15	C16	1.511207
C16	C18	1.387444
C16	C19	1.386070
C18	C20	1.387527
C18	H39	1.083414
C19	H40	1.081827
C19	C21	1.385797
C20	C22	1.391217
C21	C22	1.385045
C21	H41	1.081663
C22	H42	1.081805
C23	C24	1.388503
C23	C25	1.385251
C24	H43	1.082673
C24	C26	1.385642
C25	H44	1.082079
C25	C27	1.387704
C26	H45	1.081867
C26	C28	1.388301
C27	C28	1.386299
C27	H46	1.081900
C28	H47	1.081472

Total SCF energy

	Value	Units
Total Energy	-2050.66031435	Eh
Nuclear Repulsion	2700.96011544	Eh
Electronic Energy	-4751.62042979	Eh
One Electron Energy	-8177.13961474	Eh
Two Electron Energy	3425.51918495	Eh
Potential Energy	-4095.20023411	Eh
Kinetic Energy	2044.53991976	Eh
Virial Ratio	2.00299353
Dispersion correction	-0.024357840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74546	1.55062	0.80517
y	41.68982	-40.62496	1.06486
z	4.69940	-3.58656	1.11284
μ [Debye]			4.41763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66031435	Eh
Final Single Point Energy	-2050.68467219
Nuclear Repulsion	2700.96011544	Eh
Dispersion correction	-0.024357840	Eh

Report data

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