Cypermethrin_theta_CONF169_gas

Title:	Cypermethrin_theta_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421647
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_CONF169_gas
Cl	0.450424	-4.476581	0.819440
Cl	2.546365	-6.109100	-0.311310
O	-1.409489	-0.937729	-0.411598
O	0.128216	-0.216396	1.047375
O	-1.380427	4.592569	0.442679
N	-4.628555	-1.557223	0.014544
C	2.097032	-1.024259	-1.255489
C	2.088614	-2.060783	-0.183341
C	0.776587	-1.613716	-0.781543
C	2.483629	0.389953	-0.901331
C	2.514520	-1.427198	-2.649186
C	2.577018	-3.435713	-0.427589
C	-0.156350	-0.845061	0.064005
C	1.940385	-4.528263	-0.027763
C	-2.414772	-0.195319	0.274677
C	-2.528420	1.198323	-0.293106
C	-3.651493	-0.962804	0.117598
C	-1.891813	2.243941	0.360894
C	-3.217704	1.426887	-1.478314
C	-1.943210	3.522562	-0.180782
C	-3.271471	2.707860	-2.000554
C	-2.631670	3.758094	-1.361393
C	-0.122986	4.505264	0.968459
C	0.129558	5.245945	2.114388
C	0.889855	3.767169	0.369185
C	1.403678	5.250297	2.658901
C	2.157701	3.775494	0.930039
C	2.423271	4.514757	2.072690
H	2.265222	-1.688304	0.822989
H	0.299497	-2.292718	-1.478644
H	3.561902	0.512039	-1.020063
H	2.227601	0.658041	0.120852
H	1.997279	1.102231	-1.571212
H	3.599175	-1.364592	-2.757364
H	2.070996	-0.760168	-3.389309
H	2.213705	-2.444737	-2.899531
H	3.522850	-3.566394	-0.940171
H	-2.188484	-0.144625	1.343851
H	-1.353147	2.063008	1.282535
H	-3.722481	0.614573	-1.985481
H	-3.813190	2.892183	-2.918329
H	-2.668478	4.760707	-1.766278
H	-0.670540	5.816969	2.566735
H	0.698872	3.192128	-0.527469
H	1.596888	5.830031	3.551739
H	2.945500	3.201212	0.460091
H	3.415475	4.517920	2.502666

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	1.714762
Cl2	C14	1.716583
O3	C13	1.343556
O3	C15	1.425742
O4	C13	1.201338
O5	C23	1.365732
O5	C20	1.360273
N6	C17	1.148305
C7	C9	1.521729
C7	C11	1.509651
C7	C8	1.491293
C7	C10	1.508271
C8	C9	1.509679
C8	H29	1.087488
C8	C12	1.479401
C9	C13	1.475179
C9	H30	1.083794
C10	H32	1.087327
C10	H31	1.091639
C10	H33	1.092070
C11	H35	1.090607
C11	H34	1.091833
C11	H36	1.090205
C12	C14	1.326208
C12	H37	1.083705
C15	H38	1.094033
C15	C17	1.463962
C15	C16	1.509149
C16	C19	1.389990
C16	C18	1.387913
C18	H39	1.082737
C18	C20	1.389578
C19	C21	1.384383
C19	H40	1.082530
C20	C22	1.386829
C21	H41	1.081548
C21	C22	1.385952
C22	H42	1.081906
C23	C24	1.387638
C23	C25	1.389158
C24	H43	1.082055
C24	C26	1.385603
C25	H44	1.082190
C25	C27	1.386384
C26	H45	1.081934
C26	C28	1.387167
C27	H46	1.082256
C27	C28	1.386610
C28	H47	1.081369

Total SCF energy

	Value	Units
Total Energy	-2050.65960492	Eh
Nuclear Repulsion	2804.71648002	Eh
Electronic Energy	-4855.37608494	Eh
One Electron Energy	-8384.62738758	Eh
Two Electron Energy	3529.25130264	Eh
Potential Energy	-4095.20352928	Eh
Kinetic Energy	2044.54392436	Eh
Virial Ratio	2.00299122
Dispersion correction	-0.026205745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.52922	-8.84702	1.68220
y	35.88611	-34.91996	0.96615
z	-9.00909	8.28287	-0.72622
μ [Debye]			5.26505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65960492	Eh
Final Single Point Energy	-2050.68581066
Nuclear Repulsion	2804.71648002	Eh
Dispersion correction	-0.026205745	Eh

Report data

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