Cypermethrin_theta_CONF137_gas

Title:	Cypermethrin_theta_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421659
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_CONF137_gas
Cl	1.284450	-5.891179	-1.351204
Cl	3.961627	-5.164686	-2.137096
O	-0.637249	0.069474	-1.015139
O	-1.557473	-1.823461	-0.252978
O	-1.919730	4.338602	1.944642
N	-1.700268	2.221645	-3.295722
C	1.229835	-2.159940	1.131500
C	1.168110	-3.007736	-0.103583
C	0.817466	-1.533932	-0.187193
C	0.212132	-2.417244	2.216488
C	2.570490	-1.728424	1.677011
C	2.371926	-3.493115	-0.789222
C	-0.582581	-1.156123	-0.467224
C	2.510584	-4.689620	-1.347542
C	-1.938014	0.601014	-1.261019
C	-2.468765	1.301755	-0.034973
C	-1.789225	1.509452	-2.399180
C	-1.924984	2.523651	0.347509
C	-3.453610	0.695549	0.728900
C	-2.372827	3.136180	1.508766
C	-3.900984	1.325311	1.882351
C	-3.365047	2.535720	2.278713
C	-0.740765	4.841805	1.462932
C	0.459257	4.178339	1.681171
C	-0.769518	6.055908	0.797032
C	1.638061	4.741635	1.219650
C	0.418876	6.614689	0.349001
C	1.623045	5.959418	0.553744
H	0.310165	-3.668408	-0.151457
H	1.555270	-0.880516	-0.639093
H	-0.729605	-2.802483	1.835791
H	0.001272	-1.502778	2.773754
H	0.611236	-3.149039	2.920516
H	3.017574	-2.529939	2.267007
H	2.450401	-0.862220	2.329072
H	3.283839	-1.451966	0.901610
H	3.224120	-2.828826	-0.861806
H	-2.626059	-0.195683	-1.559114
H	-1.168520	2.996727	-0.266942
H	-3.860557	-0.262475	0.435759
H	-4.671845	0.862397	2.483491
H	-3.709404	3.028689	3.178253
H	0.470392	3.232915	2.208640
H	-1.715159	6.556731	0.637289
H	2.575096	4.227511	1.387293
H	0.398500	7.563767	-0.169738
H	2.546532	6.395548	0.197984

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	1.716730
Cl2	C14	1.718898
O3	C13	1.343610
O3	C15	1.426528
O4	C13	1.200690
O5	C20	1.356873
O5	C23	1.369385
N6	C17	1.148442
C7	C10	1.509677
C7	C9	1.516867
C7	C11	1.510346
C7	C8	1.499333
C8	C9	1.517248
C8	H29	1.083905
C8	C12	1.467946
C9	H30	1.084214
C9	C13	1.476919
C10	H33	1.091084
C10	H32	1.091446
C10	H31	1.086374
C11	H34	1.091057
C11	H36	1.089285
C11	H35	1.090832
C12	C14	1.327619
C12	H37	1.082951
C15	C16	1.508616
C15	H38	1.094072
C15	C17	1.463833
C16	C19	1.385968
C16	C18	1.391050
C18	H39	1.083323
C18	C20	1.387182
C19	C21	1.388234
C19	H40	1.081364
C20	C22	1.392074
C21	C22	1.381818
C21	H41	1.081612
C22	H42	1.082022
C23	C25	1.385026
C23	C24	1.388477
C24	C26	1.385598
C24	H43	1.082670
C25	H44	1.081933
C25	C27	1.387533
C26	H45	1.081879
C26	C28	1.388039
C27	H46	1.081783
C27	C28	1.386118
C28	H47	1.081482

Total SCF energy

	Value	Units
Total Energy	-2050.66164982	Eh
Nuclear Repulsion	2716.72109208	Eh
Electronic Energy	-4767.38274191	Eh
One Electron Energy	-8208.64865684	Eh
Two Electron Energy	3441.26591493	Eh
Potential Energy	-4095.19594632	Eh
Kinetic Energy	2044.53429650	Eh
Virial Ratio	2.00299694
Dispersion correction	-0.023378584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.22572	5.76921	0.54349
y	28.50286	-28.30607	0.19679
z	23.49300	-21.91878	1.57422
μ [Debye]			4.26255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66164982	Eh
Final Single Point Energy	-2050.68502841
Nuclear Repulsion	2716.72109208	Eh
Dispersion correction	-0.023378584	Eh

Report data

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