Cyphenothrin_RR_CONF154_gas

Title:	Cyphenothrin_RR_CONF154_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458369
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_CONF154_gas
O	-0.697957	0.793360	1.387318
O	-0.829937	2.363534	-0.198877
O	-1.987619	-3.430024	-1.317810
N	-2.822175	-0.393950	3.630152
C	2.151209	1.481643	-0.704047
C	2.109172	2.783708	0.024363
C	1.311524	1.603228	0.557419
C	1.492486	1.391346	-2.059144
C	3.365420	0.591781	-0.585459
C	3.250713	3.321871	0.793470
C	-0.158352	1.659897	0.505640
C	3.296216	4.513405	1.393477
C	2.162366	5.492289	1.412575
C	4.527619	4.961508	2.122384
C	-2.112857	0.683036	1.357721
C	-2.582210	-0.150191	0.188569
C	-2.491959	0.072392	2.634016
C	-2.042035	-1.414776	-0.005391
C	-3.530268	0.352580	-0.687997
C	-2.455149	-2.171860	-1.091965
C	-3.949984	-0.422182	-1.758587
C	-3.411498	-1.679313	-1.970788
C	-0.664984	-3.704664	-1.112856
C	0.338782	-2.857952	-1.567674
C	-0.348906	-4.896406	-0.478503
C	1.664312	-3.215344	-1.377993
C	0.981783	-5.243807	-0.301477
C	1.993186	-4.404760	-0.743902
H	1.483440	3.527573	-0.457624
H	1.712280	1.096052	1.427342
H	2.214395	1.654825	-2.833748
H	1.153673	0.372796	-2.259231
H	0.637439	2.053614	-2.164079
H	3.100846	-0.438212	-0.829497
H	4.146146	0.909976	-1.278614
H	3.792236	0.581813	0.416598
H	4.131249	2.691535	0.865419
H	2.450235	6.431460	0.933222
H	1.262246	5.127090	0.922824
H	1.894247	5.741008	2.442312
H	4.311896	5.154720	3.175997
H	5.325811	4.221928	2.074322
H	4.912547	5.896405	1.707674
H	-2.578847	1.672839	1.310589
H	-1.306111	-1.809303	0.685325
H	-3.930993	1.347175	-0.543963
H	-4.688655	-0.034761	-2.447047
H	-3.724381	-2.284007	-2.811586
H	0.089771	-1.931754	-2.070613
H	-1.143895	-5.543645	-0.132599
H	2.446284	-2.559875	-1.739201
H	1.225826	-6.174350	0.193570
H	3.029844	-4.677110	-0.600291

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	C15	1.419503
O1	C11	1.348857
O2	C11	1.201031
O3	C23	1.366308
O3	C20	1.361090
N4	C17	1.148392
C5	C7	1.520247
C5	C9	1.510042
C5	C8	1.509423
C5	C6	1.492555
C6	H29	1.084983
C6	C10	1.477925
C6	C7	1.521159
C7	H30	1.083789
C7	C11	1.471879
C8	H31	1.091139
C8	H33	1.086607
C8	H32	1.091913
C9	H36	1.089215
C9	H35	1.091442
C9	H34	1.091073
C10	H37	1.085285
C10	C12	1.334853
C12	C13	1.498064
C12	C14	1.499485
C13	H40	1.092752
C13	H38	1.093019
C13	H39	1.087861
C14	H43	1.092788
C14	H42	1.089219
C14	H41	1.092688
C15	C16	1.510456
C15	H44	1.095024
C15	C17	1.464764
C16	C19	1.385626
C16	C18	1.388735
C18	H45	1.083662
C18	C20	1.387257
C19	H46	1.081918
C19	C21	1.386572
C20	C22	1.389077
C21	C22	1.383971
C21	H47	1.081530
C22	H48	1.081893
C23	C25	1.386563
C23	C24	1.389722
C24	H49	1.082957
C24	C26	1.385907
C25	H50	1.081931
C25	C27	1.386636
C26	C28	1.387422
C26	H51	1.082401
C27	H52	1.081914
C27	C28	1.386606
C28	H53	1.081415

Total SCF energy

	Value	Units
Total Energy	-1210.08221958	Eh
Nuclear Repulsion	2521.03130301	Eh
Electronic Energy	-3731.11352260	Eh
One Electron Energy	-6652.78421961	Eh
Two Electron Energy	2921.67069702	Eh
Potential Energy	-2414.85828270	Eh
Kinetic Energy	1204.77606312	Eh
Virial Ratio	2.00440427
Dispersion correction	-0.026943512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.20279	-29.01431	1.18848
y	21.70562	-21.25389	0.45173
z	-3.94836	2.86027	-1.08809
μ [Debye]			4.25362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08221958	Eh
Final Single Point Energy	-1210.10916309
Nuclear Repulsion	2521.03130301	Eh
Dispersion correction	-0.026943512	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License