Cypermethrin_theta_CONF221_gas

Title:	Cypermethrin_theta_CONF221_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421621
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_CONF221_gas
Cl	1.667579	-3.625377	1.976400
Cl	3.120704	-5.842280	0.828319
O	-1.483467	-1.154739	0.212150
O	0.419870	0.019108	0.306040
O	-1.545581	4.558494	-0.646283
N	-4.385364	-1.088809	1.787567
C	1.158042	-1.956499	-2.048523
C	1.877971	-2.316564	-0.792676
C	0.381515	-2.128950	-0.752066
C	1.365130	-0.583327	-2.639382
C	0.917602	-3.026878	-3.086139
C	2.455402	-3.662001	-0.577618
C	-0.174689	-0.968280	-0.030862
C	2.418403	-4.294738	0.587598
C	-2.167675	-0.079441	0.844784
C	-2.446708	1.048445	-0.119229
C	-3.407078	-0.659160	1.366903
C	-1.857873	2.283327	0.101222
C	-3.251391	0.834855	-1.230838
C	-2.069198	3.315961	-0.804404
C	-3.464856	1.875765	-2.119666
C	-2.873822	3.112156	-1.917543
C	-0.394147	4.736140	0.071515
C	-0.387649	5.730496	1.037113
C	0.748647	3.989037	-0.185492
C	0.776033	5.983624	1.748026
C	1.900899	4.244652	0.540446
C	1.921515	5.240556	1.506767
H	2.434528	-1.505193	-0.329855
H	-0.224151	-3.026242	-0.695619
H	1.605834	0.167725	-1.890859
H	0.472909	-0.251999	-3.173667
H	2.187393	-0.612901	-3.356201
H	1.778232	-3.118871	-3.751792
H	0.052239	-2.774276	-3.700477
H	0.731735	-4.006213	-2.644066
H	2.962470	-4.152459	-1.400120
H	-1.589280	0.295361	1.695570
H	-1.224297	2.430170	0.966233
H	-3.715344	-0.128719	-1.398618
H	-4.095112	1.723784	-2.985587
H	-3.034171	3.924663	-2.613847
H	-1.288265	6.301251	1.222045
H	0.739254	3.209850	-0.937083
H	0.781337	6.761676	2.499922
H	2.789408	3.659128	0.345338
H	2.825569	5.435678	2.067367

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	1.714804
Cl2	C14	1.716409
O3	C13	1.344143
O3	C15	1.422896
O4	C13	1.200807
O5	C23	1.368427
O5	C20	1.357595
N6	C17	1.148303
C7	C8	1.491676
C7	C11	1.510023
C7	C10	1.509172
C7	C9	1.521031
C8	H29	1.087328
C8	C12	1.479823
C8	C9	1.508718
C9	C13	1.475348
C9	H30	1.084044
C10	H33	1.091247
C10	H31	1.087338
C10	H32	1.091466
C11	H36	1.090446
C11	H34	1.091898
C11	H35	1.090904
C12	C14	1.326444
C12	H37	1.083594
C15	C16	1.509737
C15	H38	1.094922
C15	C17	1.464514
C16	C18	1.385734
C16	C19	1.388816
C18	H39	1.082232
C18	C20	1.389658
C19	H40	1.082533
C19	C21	1.385307
C20	C22	1.388537
C21	H41	1.081730
C21	C22	1.385221
C22	H42	1.081998
C23	C24	1.386061
C23	C25	1.389314
C24	H43	1.082160
C24	C26	1.386949
C25	H44	1.082640
C25	C27	1.385644
C26	H45	1.082008
C26	C28	1.386537
C27	H46	1.081829
C27	C28	1.387813
C28	H47	1.081508

Total SCF energy

	Value	Units
Total Energy	-2050.65964052	Eh
Nuclear Repulsion	2783.07462461	Eh
Electronic Energy	-4833.73426513	Eh
One Electron Energy	-8341.51675280	Eh
Two Electron Energy	3507.78248767	Eh
Potential Energy	-4095.19953497	Eh
Kinetic Energy	2044.53989445	Eh
Virial Ratio	2.00299321
Dispersion correction	-0.025168254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.26111	3.51179	1.25068
y	26.52030	-26.10916	0.41113
z	-22.59961	21.21843	-1.38118
μ [Debye]			4.85004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65964052	Eh
Final Single Point Energy	-2050.68480877
Nuclear Repulsion	2783.07462461	Eh
Dispersion correction	-0.025168254	Eh

Report data

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