Cypermethrin_theta_CONF26_gas

Title:	Cypermethrin_theta_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421611
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF26_gas
Cl	2.633848	-5.122349	0.107350
Cl	3.920930	-4.691240	-2.437641
O	-1.520979	-0.347143	-0.824958
O	-1.058291	-1.647562	0.948181
O	-1.505381	4.450472	0.539328
N	-4.394166	-1.173001	-2.296469
C	1.871088	-0.736459	0.233363
C	1.646975	-2.152997	-0.205271
C	0.662091	-1.079410	-0.618382
C	1.713785	-0.422957	1.700952
C	2.931112	0.106227	-0.436239
C	2.476090	-2.793213	-1.234627
C	-0.700129	-1.092376	-0.051199
C	2.940544	-4.035909	-1.187023
C	-2.864868	-0.184159	-0.420543
C	-3.182380	1.276435	-0.160046
C	-3.712050	-0.736853	-1.482220
C	-2.158511	2.185087	0.057615
C	-4.507957	1.686445	-0.088081
C	-2.468730	3.506856	0.356669
C	-4.800700	3.009435	0.199090
C	-3.788289	3.925989	0.428560
C	-0.315722	4.094896	1.110153
C	-0.270689	3.444238	2.337373
C	0.853519	4.450417	0.456020
C	0.958415	3.157390	2.908742
C	2.078119	4.162025	1.041627
C	2.136602	3.512812	2.265432
H	1.284896	-2.812475	0.575099
H	0.712672	-0.737765	-1.646094
H	2.677886	-0.538300	2.199013
H	1.002930	-1.073512	2.203827
H	1.391883	0.610108	1.842911
H	3.914486	-0.116837	-0.019565
H	2.728527	1.165132	-0.267569
H	2.986182	-0.046453	-1.513466
H	2.741918	-2.215257	-2.111091
H	-3.055460	-0.762062	0.490865
H	-1.122956	1.883077	-0.017626
H	-5.312927	0.985035	-0.267165
H	-5.832311	3.330354	0.249298
H	-4.011242	4.960086	0.654730
H	-1.187270	3.172919	2.845613
H	0.798517	4.959232	-0.497316
H	0.993884	2.656617	3.867273
H	2.990384	4.447529	0.534625
H	3.092526	3.289974	2.719384

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	1.717503
Cl2	C14	1.718913
O3	C15	1.412853
O3	C13	1.351987
O4	C13	1.198028
O5	C23	1.366588
O5	C20	1.360815
N6	C17	1.148263
C7	C10	1.508922
C7	C8	1.499735
C7	C11	1.510674
C7	C9	1.518143
C8	C12	1.468633
C8	H29	1.083969
C8	C9	1.514347
C9	H30	1.084192
C9	C13	1.475638
C10	H31	1.091265
C10	H32	1.086931
C10	H33	1.091328
C11	H34	1.091054
C11	H36	1.089386
C11	H35	1.091224
C12	H37	1.082999
C12	C14	1.327508
C15	H38	1.095884
C15	C16	1.517237
C15	C17	1.466406
C16	C19	1.389403
C16	C18	1.386121
C18	C20	1.390231
C18	H39	1.081317
C19	C21	1.385088
C19	H40	1.082600
C20	C22	1.386390
C21	C22	1.384812
C21	H41	1.081541
C22	H42	1.081766
C23	C24	1.389767
C23	C25	1.386149
C24	H43	1.082609
C24	C26	1.385439
C25	H44	1.082020
C25	C27	1.387714
C26	H45	1.082041
C26	C28	1.388631
C27	C28	1.386577
C27	H46	1.082031
C28	H47	1.081443

Total SCF energy

	Value	Units
Total Energy	-2050.66035326	Eh
Nuclear Repulsion	2777.69606388	Eh
Electronic Energy	-4828.35641714	Eh
One Electron Energy	-8330.16864635	Eh
Two Electron Energy	3501.81222921	Eh
Potential Energy	-4095.18314159	Eh
Kinetic Energy	2044.52278833	Eh
Virial Ratio	2.00300195
Dispersion correction	-0.025893519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.88102	3.96729	1.08627
y	34.85571	-33.31680	1.53892
z	14.44061	-13.48456	0.95605
μ [Debye]			5.36933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66035326	Eh
Final Single Point Energy	-2050.68624678
Nuclear Repulsion	2777.69606388	Eh
Dispersion correction	-0.025893519	Eh

Report data

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