Cyphenothrin_RR_CONF487_gas

Title:	Cyphenothrin_RR_CONF487_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458490
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_CONF487_gas
O	-0.971055	2.011771	0.469846
O	0.608071	1.454019	-1.013096
O	-1.507551	-3.516781	-1.440710
N	-4.265361	1.900729	0.529344
C	2.427283	2.513467	1.372236
C	2.434076	3.473712	0.230681
C	1.110257	2.981044	0.768447
C	2.907652	1.100298	1.148138
C	2.709747	3.029712	2.763147
C	2.835731	4.893454	0.412326
C	0.278177	2.071582	-0.038291
C	2.224507	5.953016	-0.119025
C	1.011410	5.858808	-0.992539
C	2.725918	7.344472	0.125359
C	-1.870479	1.127883	-0.176515
C	-1.646309	-0.314223	0.214705
C	-3.207742	1.569009	0.228441
C	-1.621960	-1.286235	-0.768645
C	-1.484047	-0.661439	1.550864
C	-1.456650	-2.621831	-0.421256
C	-1.302869	-1.992580	1.883510
C	-1.291910	-2.981283	0.909815
C	-0.901813	-4.737033	-1.321567
C	-1.670792	-5.867137	-1.548452
C	0.455292	-4.845193	-1.046483
C	-1.072974	-7.118340	-1.509384
C	1.038191	-6.101717	-1.000229
C	0.279704	-7.241003	-1.231602
H	2.708015	3.029830	-0.723953
H	0.547739	3.673229	1.384780
H	2.759925	0.759320	0.126166
H	3.975291	1.038852	1.366262
H	2.395269	0.402024	1.812646
H	3.784143	3.045210	2.957427
H	2.331468	4.040170	2.917553
H	2.249138	2.383688	3.512105
H	3.723577	5.062928	1.015358
H	0.155843	6.354154	-0.526243
H	1.184795	6.371258	-1.941739
H	0.726031	4.834558	-1.219513
H	3.010468	7.829136	-0.811646
H	1.947705	7.967585	0.573082
H	3.590710	7.359823	0.787465
H	-1.797196	1.226269	-1.264818
H	-1.728601	-1.021233	-1.813175
H	-1.505312	0.095204	2.324098
H	-1.181372	-2.274619	2.920778
H	-1.165333	-4.017977	1.192374
H	-2.725792	-5.760416	-1.763866
H	1.050821	-3.956341	-0.880503
H	-1.671908	-8.000268	-1.693544
H	2.096246	-6.188804	-0.791530
H	0.742835	-8.217797	-1.200525

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	1.349949
O1	C15	1.417041
O2	C11	1.200191
O3	C23	1.367526
O3	C20	1.357502
N4	C17	1.148538
C5	C7	1.522415
C5	C9	1.510274
C5	C8	1.509311
C5	C6	1.491732
C6	C10	1.486603
C6	C7	1.511427
C6	H29	1.087842
C7	H30	1.084165
C7	C11	1.473195
C8	H32	1.091424
C8	H33	1.091647
C8	H31	1.087436
C9	H34	1.091930
C9	H36	1.091075
C9	H35	1.089937
C10	H37	1.086572
C10	C12	1.333642
C12	C14	1.499095
C12	C13	1.497834
C13	H39	1.092542
C13	H40	1.087220
C13	H38	1.093067
C14	H41	1.092633
C14	H42	1.092859
C14	H43	1.089259
C15	C17	1.465215
C15	C16	1.510952
C15	H44	1.095196
C16	C18	1.382887
C16	C19	1.390039
C18	H45	1.082886
C18	C20	1.389900
C19	H46	1.082059
C19	C21	1.383985
C20	C22	1.388559
C21	H47	1.081773
C21	C22	1.387709
C22	H48	1.081941
C23	C24	1.385619
C23	C25	1.388922
C24	H49	1.082043
C24	C26	1.387235
C25	C27	1.385916
C25	H50	1.082711
C26	C28	1.386343
C26	H51	1.081866
C27	H52	1.081952
C27	C28	1.388095
C28	H53	1.081472

Total SCF energy

	Value	Units
Total Energy	-1210.08207418	Eh
Nuclear Repulsion	2424.88878568	Eh
Electronic Energy	-3634.97085985	Eh
One Electron Energy	-6460.72575223	Eh
Two Electron Energy	2825.75489238	Eh
Potential Energy	-2414.85021915	Eh
Kinetic Energy	1204.76814498	Eh
Virial Ratio	2.00441075
Dispersion correction	-0.025382657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.67622	-24.05779	1.61843
y	24.07337	-24.55957	-0.48620
z	7.64575	-7.21921	0.42654
μ [Debye]			4.43006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08207418	Eh
Final Single Point Energy	-1210.10745683
Nuclear Repulsion	2424.88878568	Eh
Dispersion correction	-0.025382657	Eh

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