Cyphenothrin_RR_CONF212_gas

Title:	Cyphenothrin_RR_CONF212_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458395
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF212_gas
O	-1.052882	1.742597	1.068396
O	-0.462425	2.098448	-1.058841
O	-1.151551	-3.267532	0.486473
N	-3.925016	1.529392	2.713333
C	2.322471	1.238170	0.262245
C	2.326962	2.656425	-0.202486
C	1.194073	2.176604	0.671769
C	2.069000	0.141110	-0.742949
C	3.257080	0.829380	1.375272
C	3.312194	3.643660	0.310250
C	-0.153660	2.018030	0.098039
C	3.054717	4.920667	0.595932
C	1.700782	5.544897	0.448476
C	4.131081	5.840645	1.087110
C	-2.361992	1.438303	0.621371
C	-2.447857	0.075920	-0.029245
C	-3.217286	1.493094	1.809598
C	-1.747302	-0.994251	0.511579
C	-3.225666	-0.098332	-1.161850
C	-1.831376	-2.237793	-0.091941
C	-3.317045	-1.352816	-1.746265
C	-2.623258	-2.427598	-1.219141
C	-0.376866	-4.080066	-0.290987
C	0.317339	-3.614231	-1.401320
C	-0.265168	-5.406361	0.102904
C	1.118451	-4.491203	-2.117437
C	0.545600	-6.267906	-0.618145
C	1.236880	-5.818405	-1.733905
H	2.044921	2.784393	-1.245334
H	1.208780	2.480530	1.712510
H	1.616424	-0.731695	-0.267143
H	1.420103	0.457230	-1.557278
H	3.015630	-0.180198	-1.181415
H	2.863776	-0.037891	1.907667
H	4.234266	0.552964	0.973869
H	3.411894	1.625251	2.103633
H	4.331886	3.287212	0.426139
H	1.752543	6.416422	-0.208437
H	0.959134	4.865134	0.035538
H	1.331502	5.906520	1.411503
H	3.872958	6.261017	2.062170
H	5.090773	5.334524	1.183246
H	4.263649	6.686854	0.408820
H	-2.719023	2.197731	-0.082863
H	-1.133552	-0.875679	1.395793
H	-3.754413	0.741264	-1.594142
H	-3.929478	-1.493656	-2.626499
H	-2.693924	-3.404715	-1.679170
H	0.239808	-2.579017	-1.708757
H	-0.809703	-5.751699	0.971724
H	1.657350	-4.126756	-2.982067
H	0.629688	-7.300950	-0.307596
H	1.863810	-6.495369	-2.297833

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.351316
O1	C15	1.416402
O2	C11	1.200073
O3	C23	1.365574
O3	C20	1.362750
N4	C17	1.148449
C5	C9	1.509779
C5	C7	1.523696
C5	C8	1.509372
C5	C6	1.492462
C6	C10	1.486006
C6	H29	1.087867
C6	C7	1.509300
C7	H30	1.084310
C7	C11	1.473328
C8	H31	1.092248
C8	H33	1.091604
C8	H32	1.088178
C9	H36	1.089903
C9	H35	1.091981
C9	H34	1.091005
C10	H37	1.086396
C10	C12	1.333662
C12	C13	1.498181
C12	C14	1.498724
C13	H40	1.092959
C13	H38	1.092598
C13	H39	1.087491
C14	H41	1.092741
C14	H42	1.089224
C14	H43	1.092576
C15	C17	1.465064
C15	C16	1.512204
C15	H44	1.095512
C16	C18	1.388717
C16	C19	1.384971
C18	H45	1.082859
C18	C20	1.384811
C19	H46	1.082299
C19	C21	1.386947
C20	C22	1.390569
C21	C22	1.383603
C21	H47	1.081537
C22	H48	1.082302
C23	C25	1.388051
C23	C24	1.389878
C24	C26	1.386969
C24	H49	1.082680
C25	C27	1.385466
C25	H50	1.081954
C26	H51	1.082044
C26	C28	1.386574
C27	H52	1.081985
C27	C28	1.387386
C28	H53	1.081359

Total SCF energy

	Value	Units
Total Energy	-1210.08129962	Eh
Nuclear Repulsion	2497.68478403	Eh
Electronic Energy	-3707.76608365	Eh
One Electron Energy	-6606.16026611	Eh
Two Electron Energy	2898.39418246	Eh
Potential Energy	-2414.84825095	Eh
Kinetic Energy	1204.76695133	Eh
Virial Ratio	2.00441110
Dispersion correction	-0.027178848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.20269	-27.87821	1.32448
y	16.23279	-16.46729	-0.23450
z	-3.00421	1.92314	-1.08106
μ [Debye]			4.38631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08129962	Eh
Final Single Point Energy	-1210.10847847
Nuclear Repulsion	2497.68478403	Eh
Dispersion correction	-0.027178848	Eh

Report data

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