Cyphenothrin_RR_CONF425_gas

Title:	Cyphenothrin_RR_CONF425_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458467
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_CONF425_gas
O	-1.162268	1.874778	0.659021
O	0.354933	1.768615	-0.985004
O	-0.362872	-3.110833	-1.475120
N	-4.456159	2.153125	0.453631
C	2.342296	2.183492	1.408393
C	2.174402	3.467580	0.655343
C	0.946349	2.718408	1.129402
C	2.866123	0.977649	0.666349
C	2.784364	2.220747	2.851915
C	2.485882	4.786041	1.241893
C	0.063073	2.079570	0.138451
C	3.272835	5.726335	0.714268
C	3.999971	5.597508	-0.589386
C	3.492454	7.029918	1.422289
C	-2.105559	1.192731	-0.161926
C	-2.027114	-0.298103	0.062389
C	-3.417668	1.736725	0.194540
C	-1.278659	-1.068996	-0.814107
C	-2.648693	-0.887786	1.157288
C	-1.145895	-2.434752	-0.594531
C	-2.512326	-2.249244	1.362712
C	-1.762023	-3.031950	0.497984
C	-0.508486	-4.464153	-1.614277
C	-1.713422	-5.014917	-2.031070
C	0.594625	-5.268539	-1.378699
C	-1.807007	-6.386278	-2.205978
C	0.491002	-6.639269	-1.566843
C	-0.708499	-7.202652	-1.973982
H	2.347998	3.373800	-0.411197
H	0.430531	3.125034	1.992236
H	3.954088	0.947918	0.748530
H	2.477671	0.053056	1.097602
H	2.614717	0.984208	-0.391066
H	2.492399	1.302074	3.363110
H	3.870490	2.307239	2.912818
H	2.359049	3.054894	3.407837
H	2.018627	5.005126	2.197623
H	3.851293	4.639930	-1.083112
H	3.689151	6.381869	-1.283962
H	5.075028	5.724720	-0.440377
H	2.948490	7.083368	2.364402
H	4.552526	7.187056	1.636623
H	3.172421	7.871420	0.802627
H	-1.928678	1.420318	-1.217377
H	-0.783754	-0.617954	-1.664425
H	-3.243132	-0.294255	1.839798
H	-2.994280	-2.714678	2.211866
H	-1.661718	-4.093638	0.679662
H	-2.566983	-4.376550	-2.220983
H	1.525775	-4.818967	-1.059988
H	-2.743830	-6.817728	-2.532696
H	1.353058	-7.268031	-1.387968
H	-0.786948	-8.272009	-2.115578

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	1.424409
O1	C11	1.346994
O2	C11	1.201676
O3	C23	1.368226
O3	C20	1.358546
N4	C17	1.148469
C5	C7	1.520736
C5	C9	1.510155
C5	C8	1.509663
C5	C6	1.498050
C6	H29	1.084637
C6	C10	1.476279
C6	C7	1.514630
C7	H30	1.084387
C7	C11	1.473185
C8	H32	1.091671
C8	H33	1.086911
C8	H31	1.091469
C9	H34	1.091111
C9	H35	1.091265
C9	H36	1.088918
C10	H37	1.086161
C10	C12	1.334854
C12	C13	1.498278
C12	C14	1.499618
C13	H38	1.087578
C13	H40	1.092764
C13	H39	1.092825
C14	H43	1.092945
C14	H41	1.089188
C14	H42	1.092879
C15	C17	1.464455
C15	H44	1.094102
C15	C16	1.509655
C16	C18	1.386617
C16	C19	1.390284
C18	H45	1.082317
C18	C20	1.389651
C19	H46	1.082339
C19	C21	1.383605
C20	C22	1.389190
C21	H47	1.081652
C21	C22	1.386845
C22	H48	1.081781
C23	C24	1.388859
C23	C25	1.385420
C24	C26	1.385634
C24	H49	1.082657
C25	C27	1.387457
C25	H50	1.082004
C26	H51	1.081911
C26	C28	1.388167
C27	H52	1.081887
C27	C28	1.386350
C28	H53	1.081540

Total SCF energy

	Value	Units
Total Energy	-1210.08439571	Eh
Nuclear Repulsion	2403.84019263	Eh
Electronic Energy	-3613.92458834	Eh
One Electron Energy	-6418.66507570	Eh
Two Electron Energy	2804.74048736	Eh
Potential Energy	-2414.85096916	Eh
Kinetic Energy	1204.76657345	Eh
Virial Ratio	2.00441399
Dispersion correction	-0.024214053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.14506	-28.72081	1.42425
y	20.07203	-21.03246	-0.96042
z	9.21755	-8.82323	0.39432
μ [Debye]			4.47990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08439571	Eh
Final Single Point Energy	-1210.10860976
Nuclear Repulsion	2403.84019263	Eh
Dispersion correction	-0.024214053	Eh

Report data

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