Cypermethrin_zeta_CONF30_gas

Title:	Cypermethrin_zeta_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421217
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_zeta_CONF30_gas
Cl	-2.627245	5.136374	0.130919
Cl	-3.901836	4.726865	-2.423596
O	1.516650	0.348419	-0.838965
O	1.065320	1.634129	0.947749
O	1.507880	-4.453132	0.526301
N	4.382715	1.130619	-2.349052
C	-1.872559	0.752754	0.232377
C	-1.638662	2.169195	-0.202034
C	-0.661978	1.089479	-0.619435
C	-1.716338	0.433874	1.699087
C	-2.938767	-0.080429	-0.439296
C	-2.463268	2.818390	-1.229505
C	0.701524	1.090281	-0.055746
C	-2.928397	4.060490	-1.173394
C	2.862937	0.183097	-0.444293
C	3.178580	-1.273993	-0.162117
C	3.703435	0.710284	-1.523959
C	2.156272	-2.187012	0.042347
C	4.505274	-1.675503	-0.063021
C	2.469354	-3.504871	0.356263
C	4.800938	-2.994416	0.237854
C	3.789535	-3.915560	0.454793
C	0.315217	-4.108332	1.097445
C	0.262428	-3.444135	2.317049
C	-0.849834	-4.491827	0.451633
C	-0.969870	-3.172539	2.889160
C	-2.077353	-4.218187	1.037968
C	-2.143660	-3.556089	2.254423
H	-1.271641	2.823764	0.580186
H	-0.716849	0.752139	-1.648364
H	-1.002783	1.080133	2.203609
H	-1.398453	-0.600913	1.838045
H	-2.679980	0.551695	2.197412
H	-2.739190	-1.141428	-0.280543
H	-2.998635	0.081831	-1.514787
H	-3.919262	0.142520	-0.015860
H	-2.724672	2.247916	-2.112189
H	3.066551	0.776163	0.454513
H	1.120312	-1.892705	-0.054088
H	5.309079	-0.969993	-0.232000
H	5.833222	-3.309232	0.308412
H	4.014057	-4.946888	0.691363
H	1.175410	-3.151876	2.819841
H	-0.788836	-5.010836	-0.495794
H	-1.010827	-2.662646	3.842609
H	-2.985844	-4.526187	0.537444
H	-3.101967	-3.346144	2.709661

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	1.717397
Cl2	C14	1.718908
O3	C15	1.412652
O3	C13	1.352117
O4	C13	1.197965
O5	C23	1.366579
O5	C20	1.361082
N6	C17	1.148426
C7	C10	1.509082
C7	C8	1.499909
C7	C11	1.510675
C7	C9	1.518049
C8	C12	1.468716
C8	H29	1.083989
C8	C9	1.514570
C9	H30	1.084207
C9	C13	1.475427
C10	H31	1.086901
C10	H33	1.091245
C10	H32	1.091396
C11	H36	1.091043
C11	H34	1.091216
C11	H35	1.089309
C12	H37	1.083007
C12	C14	1.327519
C15	H38	1.095919
C15	C16	1.517355
C15	C17	1.466302
C16	C19	1.389657
C16	C18	1.385829
C18	C20	1.390437
C18	H39	1.081263
C19	H40	1.082775
C19	C21	1.384729
C20	C22	1.386092
C21	C22	1.385101
C21	H41	1.081526
C22	H42	1.081671
C23	C24	1.389740
C23	C25	1.386177
C24	H43	1.082475
C24	C26	1.385508
C25	H44	1.081993
C25	C27	1.387613
C26	H45	1.082004
C26	C28	1.388447
C27	C28	1.386554
C27	H46	1.082009
C28	H47	1.081513

Total SCF energy

	Value	Units
Total Energy	-2050.66040643	Eh
Nuclear Repulsion	2775.30881524	Eh
Electronic Energy	-4825.96922167	Eh
One Electron Energy	-8325.39765087	Eh
Two Electron Energy	3499.42842920	Eh
Potential Energy	-4095.18134611	Eh
Kinetic Energy	2044.52093968	Eh
Virial Ratio	2.00300289
Dispersion correction	-0.025770646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.80028	-3.88054	-1.08026
y	-34.89376	33.38842	-1.50534
z	14.39554	-13.43178	0.96376
μ [Debye]			5.30856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66040643	Eh
Final Single Point Energy	-2050.68617707
Nuclear Repulsion	2775.30881524	Eh
Dispersion correction	-0.025770646	Eh

Report data

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