Cyphenothrin_RR_CONF280_gas

Title:	Cyphenothrin_RR_CONF280_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458415
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_CONF280_gas
O	0.011442	0.828794	0.909850
O	-0.957680	2.734034	0.247573
O	-1.721004	-3.368601	-1.935103
N	-0.849592	-1.314062	3.284573
C	1.746091	3.108471	-1.308950
C	1.756137	3.930069	-0.067479
C	1.408952	2.453610	0.023240
C	0.669633	3.348382	-2.339365
C	3.062577	2.683464	-1.915014
C	3.009890	4.440815	0.543988
C	0.033849	2.066343	0.376443
C	3.191690	4.656248	1.847657
C	2.142973	4.379564	2.880606
C	4.483372	5.198577	2.379154
C	-1.263063	0.325482	1.291933
C	-1.959552	-0.354612	0.139211
C	-1.014091	-0.597354	2.402141
C	-1.488023	-1.576256	-0.328840
C	-3.039660	0.266024	-0.468313
C	-2.123698	-2.187471	-1.400179
C	-3.658953	-0.350084	-1.546465
C	-3.211868	-1.572475	-2.011413
C	-0.992766	-4.254091	-1.187676
C	0.197076	-4.723603	-1.720500
C	-1.452787	-4.715980	0.038624
C	0.930570	-5.670192	-1.020429
C	-0.703889	-5.651583	0.733833
C	0.486949	-6.133474	0.208614
H	0.889790	4.577797	0.043221
H	2.177034	1.802524	0.423805
H	1.011746	4.099334	-3.053788
H	0.453729	2.436016	-2.898012
H	-0.261352	3.704417	-1.906135
H	2.932206	1.784571	-2.519210
H	3.453347	3.466363	-2.568234
H	3.821790	2.469654	-1.163006
H	3.822430	4.678961	-0.136126
H	1.941395	5.275210	3.473041
H	1.199538	4.045059	2.454955
H	2.483398	3.614859	3.583413
H	4.928475	4.510390	3.102107
H	5.212247	5.373343	1.588868
H	4.325235	6.142513	2.906173
H	-1.894990	1.134231	1.671615
H	-0.637886	-2.049196	0.148173
H	-3.388243	1.225429	-0.111229
H	-4.503674	0.125717	-2.026000
H	-3.696689	-2.060865	-2.846417
H	0.537038	-4.352941	-2.678621
H	-2.384944	-4.348488	0.448509
H	1.857379	-6.040385	-1.438243
H	-1.058113	-6.007505	1.691933
H	1.064449	-6.866483	0.755120

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	1.347795
O1	C15	1.422559
O2	C11	1.202310
O3	C23	1.368602
O3	C20	1.357709
N4	C17	1.148659
C5	C6	1.488749
C5	C7	1.522247
C5	C8	1.509329
C5	C9	1.510324
C6	C10	1.485480
C6	H29	1.087365
C6	C7	1.519440
C7	H30	1.083658
C7	C11	1.471610
C8	H31	1.091499
C8	H33	1.086822
C8	H32	1.091381
C9	H34	1.090898
C9	H35	1.091938
C9	H36	1.089787
C10	C12	1.333797
C10	H37	1.086043
C12	C14	1.498350
C12	C13	1.497780
C13	H38	1.092609
C13	H39	1.087723
C13	H40	1.092978
C14	H43	1.092599
C14	H41	1.092877
C14	H42	1.089199
C15	C17	1.464983
C15	C16	1.508772
C15	H44	1.094333
C16	C19	1.385968
C16	C18	1.390621
C18	H45	1.083488
C18	C20	1.387600
C19	H46	1.081424
C19	C21	1.387633
C20	C22	1.391381
C21	H47	1.081616
C21	C22	1.382137
C22	H48	1.082039
C23	C24	1.385665
C23	C25	1.388803
C24	H49	1.082109
C24	C26	1.387135
C25	H50	1.082577
C25	C27	1.385466
C26	C28	1.386354
C26	H51	1.081936
C27	C28	1.387865
C27	H52	1.081717
C28	H53	1.081424

Total SCF energy

	Value	Units
Total Energy	-1210.08397913	Eh
Nuclear Repulsion	2459.49523905	Eh
Electronic Energy	-3669.57921818	Eh
One Electron Energy	-6530.19038310	Eh
Two Electron Energy	2860.61116493	Eh
Potential Energy	-2414.85485675	Eh
Kinetic Energy	1204.77087762	Eh
Virial Ratio	2.00441005
Dispersion correction	-0.025345965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.96094	-22.40772	0.55322
y	26.80281	-26.28696	0.51585
z	-1.17547	0.34465	-0.83083
μ [Debye]			2.85591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08397913	Eh
Final Single Point Energy	-1210.1093251
Nuclear Repulsion	2459.49523905	Eh
Dispersion correction	-0.025345965	Eh

Report data

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