Cyphenothrin_RS_CONF16_gas

Title:	Cyphenothrin_RS_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458943
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF16_gas
O	-2.843337	3.435904	-0.517227
O	-1.157329	-1.598204	-0.178633
O	-2.560172	-0.414924	1.096678
O	3.533505	0.744823	0.633087
N	0.780073	-4.232734	0.367275
C	-3.217806	1.166102	-1.395239
C	-4.167849	0.027837	-1.522613
C	-2.692575	-0.260464	-1.289990
C	-3.206274	2.099291	-0.224278
C	-1.976093	2.681999	0.317362
C	-5.203119	-0.253335	-0.460552
C	-4.660749	-0.297867	-2.913843
C	-2.175717	-0.733308	0.003423
C	-1.940727	3.104056	1.762567
C	-0.628290	2.347895	-0.266078
C	-0.506143	-2.048636	1.002912
C	0.446668	-1.012375	1.549355
C	0.206157	-3.272142	0.626467
C	1.560018	-0.649011	0.798294
C	0.186106	-0.409111	2.768158
C	2.430893	0.311673	1.291967
C	1.057978	0.560218	3.245135
C	2.176650	0.919825	2.518630
C	4.040703	0.040125	-0.425805
C	4.192348	0.707087	-1.630529
C	4.448216	-1.280048	-0.287603
C	4.763679	0.045840	-2.707744
C	5.004015	-1.933777	-1.375697
C	5.165193	-1.275469	-2.586729
H	-2.944033	1.656352	-2.324204
H	-2.145225	-0.634409	-2.147109
H	-4.050022	2.005985	0.458247
H	-4.865869	-0.057610	0.552647
H	-6.087537	0.359147	-0.644499
H	-5.514341	-1.298095	-0.506338
H	-4.931068	-1.351743	-2.996416
H	-3.910373	-0.085687	-3.676197
H	-5.546619	0.293689	-3.151001
H	-1.298470	3.976378	1.896812
H	-1.542881	2.296448	2.377579
H	-2.933833	3.357847	2.132188
H	0.004922	3.236928	-0.282586
H	-0.690216	1.966406	-1.284102
H	-0.122353	1.601369	0.346709
H	-1.240065	-2.312739	1.770762
H	1.743108	-1.118718	-0.160417
H	-0.693327	-0.682064	3.335265
H	0.863558	1.039240	4.195282
H	2.861105	1.671609	2.888657
H	3.873540	1.737609	-1.715663
H	4.333735	-1.793363	0.658720
H	4.888411	0.567592	-3.647270
H	5.316759	-2.963990	-1.271482
H	5.603292	-1.790494	-3.430757

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	C9	1.415654
O1	C10	1.420220
O2	C13	1.348445
O2	C16	1.422315
O3	C13	1.201824
O4	C24	1.369343
O4	C21	1.355542
N5	C18	1.148607
C6	C7	1.488104
C6	C9	1.497372
C6	H30	1.085483
C6	C8	1.523823
C7	C11	1.509575
C7	C12	1.511474
C7	C8	1.521073
C8	H31	1.083550
C8	C13	1.470932
C9	C10	1.465015
C9	H32	1.089246
C10	C15	1.506187
C10	C14	1.505988
C11	H33	1.085642
C11	H35	1.091091
C11	H34	1.091405
C12	H37	1.090536
C12	H36	1.091121
C12	H38	1.091306
C14	H39	1.091541
C14	H40	1.090299
C14	H41	1.089628
C15	H42	1.091609
C15	H44	1.090312
C15	H43	1.088918
C16	C17	1.510061
C16	C18	1.464940
C16	H45	1.094525
C17	C19	1.391285
C17	C20	1.384666
C19	H46	1.083177
C19	C21	1.387462
C20	C22	1.388260
C20	H47	1.081442
C21	C23	1.392548
C22	C23	1.381504
C22	H48	1.081684
C23	H49	1.081932
C24	C25	1.385350
C24	C26	1.388533
C25	C27	1.387104
C25	H50	1.082064
C26	C28	1.385721
C26	H51	1.082647
C27	H52	1.081893
C27	C29	1.386260
C28	C29	1.387785
C28	H53	1.081669
C29	H54	1.081464

Total SCF energy

	Value	Units
Total Energy	-1285.30259141	Eh
Nuclear Repulsion	2773.50424893	Eh
Electronic Energy	-4058.80684035	Eh
One Electron Energy	-7260.74730655	Eh
Two Electron Energy	3201.94046621	Eh
Potential Energy	-2565.05241014	Eh
Kinetic Energy	1279.74981873	Eh
Virial Ratio	2.00433895
Dispersion correction	-0.031179263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.31306	18.11573	-0.19733
y	11.31258	-10.98487	0.32772
z	-6.23223	6.09252	-0.13971
μ [Debye]			1.03516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30259141	Eh
Final Single Point Energy	-1285.33377068
Nuclear Repulsion	2773.50424893	Eh
Dispersion correction	-0.031179263	Eh

Report data

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