Cypermethrin_theta_CONF117_gas

Title:	Cypermethrin_theta_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457508
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_CONF117_gas
Cl	4.451568	-3.617356	-0.454579
Cl	3.509115	-6.342620	-0.387433
O	-1.352003	-1.195320	0.722270
O	0.644161	-0.315675	0.225488
O	-1.269019	4.470456	-0.659309
N	-3.665401	-0.567450	2.996165
C	0.450673	-2.482190	-2.064617
C	1.445696	-2.887685	-1.016994
C	0.048333	-2.483025	-0.601597
C	0.685956	-1.181767	-2.793902
C	-0.204646	-3.533328	-2.928579
C	1.869705	-4.281443	-0.833410
C	-0.138777	-1.219887	0.138993
C	3.111518	-4.682700	-0.590179
C	-1.707417	0.019148	1.369065
C	-2.138012	1.073206	0.376674
C	-2.804570	-0.324147	2.276274
C	-1.489437	2.296598	0.350688
C	-3.168535	0.800386	-0.515571
C	-1.890860	3.265337	-0.562516
C	-3.544243	1.765047	-1.434049
C	-2.916234	3.001027	-1.457912
C	-0.879371	5.127457	0.475147
C	0.366579	5.735747	0.464873
C	-1.712007	5.238608	1.581619
C	0.777711	6.466799	1.569037
C	-1.283834	5.965096	2.681927
C	-0.040811	6.581340	2.682406
H	2.204071	-2.142424	-0.806260
H	-0.631996	-3.276387	-0.312443
H	1.221342	-0.448102	-2.196831
H	-0.260274	-0.735467	-3.104880
H	1.274374	-1.370868	-3.692853
H	-0.463744	-4.439951	-2.383087
H	0.453102	-3.818536	-3.750933
H	-1.127215	-3.142707	-3.360005
H	1.117861	-5.058662	-0.892526
H	-0.875195	0.394478	1.973204
H	-0.667285	2.491826	1.027980
H	-3.678316	-0.154209	-0.490756
H	-4.346194	1.562052	-2.130904
H	-3.213431	3.762215	-2.167045
H	1.000997	5.638972	-0.406076
H	-2.688239	4.770660	1.584621
H	1.748813	6.943534	1.558258
H	-1.933306	6.053930	3.542586
H	0.285090	7.149565	3.542918

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	1.717288
Cl2	C14	1.718873
O3	C15	1.421125
O3	C13	1.346378
O4	C13	1.199197
O5	C23	1.367650
O5	C20	1.359547
N6	C17	1.148246
C7	C11	1.510220
C7	C8	1.500670
C7	C9	1.517335
C7	C10	1.509409
C8	C12	1.468349
C8	H29	1.083954
C8	C9	1.512920
C9	C13	1.476144
C9	H30	1.084380
C10	H33	1.090921
C10	H31	1.086921
C10	H32	1.091440
C11	H34	1.089339
C11	H35	1.090982
C11	H36	1.090801
C12	C14	1.327504
C12	H37	1.082974
C15	C16	1.510394
C15	H38	1.094737
C15	C17	1.464454
C16	C19	1.390147
C16	C18	1.384923
C18	C20	1.390517
C18	H39	1.082946
C19	C21	1.383954
C19	H40	1.082471
C20	C22	1.386718
C21	C22	1.386583
C21	H41	1.081637
C22	H42	1.081944
C23	C25	1.389215
C23	C24	1.386547
C24	C26	1.386595
C24	H43	1.081852
C25	C27	1.386288
C25	H44	1.082596
C26	H45	1.081865
C26	C28	1.386610
C27	H46	1.081868
C27	C28	1.387394
C28	H47	1.081468

Total SCF energy

	Value	Units
Total Energy	-2050.66115626	Eh
Nuclear Repulsion	2690.74319679	Eh
Electronic Energy	-4741.40435305	Eh
One Electron Energy	-8156.71411212	Eh
Two Electron Energy	3415.30975907	Eh
Potential Energy	-4095.19995213	Eh
Kinetic Energy	2044.53879587	Eh
Virial Ratio	2.00299449
Dispersion correction	-0.023395140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.89621	20.90054	0.00434
y	27.00547	-26.59179	0.41368
z	-10.33056	9.14009	-1.19047
μ [Debye]			3.20343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66115626	Eh
Final Single Point Energy	-2050.6845514
Nuclear Repulsion	2690.74319679	Eh
Dispersion correction	-0.023395140	Eh

Report data

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