Cyphenothrin_RR_CONF689_gas

Title:	Cyphenothrin_RR_CONF689_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458536
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_CONF689_gas
O	-0.823494	1.350740	-0.266814
O	-0.947273	3.286307	0.840771
O	-1.431399	-3.658426	-1.286267
N	-1.619532	0.354798	2.865216
C	1.406097	4.183573	-1.017189
C	1.991209	3.615765	0.229584
C	0.956976	2.812118	-0.540886
C	0.486327	5.376371	-0.924083
C	2.239986	4.172067	-2.277692
C	3.401329	3.154622	0.297770
C	-0.350662	2.566707	0.087476
C	3.831825	2.010483	0.831761
C	2.934281	0.982913	1.450784
C	5.291368	1.668256	0.852097
C	-2.032433	0.939401	0.345883
C	-2.533421	-0.289551	-0.368758
C	-1.795612	0.634688	1.764934
C	-1.707295	-1.401037	-0.483753
C	-3.817476	-0.308880	-0.888222
C	-2.184557	-2.542271	-1.110545
C	-4.279644	-1.452446	-1.525234
C	-3.473377	-2.569722	-1.634279
C	-0.474515	-4.001521	-0.371050
C	0.745224	-4.442323	-0.861087
C	-0.719488	-3.972832	0.996206
C	1.725626	-4.860783	0.025903
C	0.274385	-4.380989	1.871374
C	1.498394	-4.826382	1.393253
H	1.600684	4.055615	1.144893
H	1.339850	1.975906	-1.113936
H	-0.232774	5.379699	-1.745245
H	-0.069507	5.414053	0.008696
H	1.073902	6.293063	-0.999865
H	2.875091	5.058864	-2.324833
H	2.887651	3.297859	-2.341289
H	1.599670	4.178291	-3.160989
H	4.141488	3.839993	-0.106472
H	2.976423	0.042723	0.894620
H	3.263623	0.753399	2.466646
H	1.894148	1.292282	1.509577
H	5.478218	0.720176	0.341737
H	5.900637	2.433627	0.373176
H	5.649757	1.544818	1.876793
H	-2.784283	1.733155	0.299192
H	-0.702665	-1.376554	-0.079900
H	-4.457405	0.559309	-0.796700
H	-5.281338	-1.474865	-1.932457
H	-3.829905	-3.467608	-2.121339
H	0.915762	-4.462548	-1.929422
H	-1.674212	-3.635292	1.378829
H	2.675144	-5.209740	-0.357914
H	0.084513	-4.353036	2.935964
H	2.267718	-5.147102	2.082251

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	1.351912
O1	C15	1.416380
O2	C11	1.200509
O3	C20	1.357913
O3	C23	1.367832
N4	C17	1.148896
C5	C7	1.519692
C5	C9	1.511414
C5	C6	1.489700
C5	C8	1.509110
C6	C7	1.519576
C6	C10	1.485174
C6	H29	1.088011
C7	H30	1.083619
C7	C11	1.471388
C8	H31	1.091524
C8	H32	1.086484
C8	H33	1.091472
C9	H34	1.091783
C9	H35	1.089841
C9	H36	1.090989
C10	C12	1.333989
C10	H37	1.086729
C12	C14	1.499266
C12	C13	1.498224
C13	H38	1.093184
C13	H39	1.092300
C13	H40	1.086758
C14	H41	1.092811
C14	H43	1.092557
C14	H42	1.089205
C15	C17	1.470592
C15	H44	1.094305
C15	C16	1.507323
C16	C19	1.385285
C16	C18	1.389644
C18	H45	1.083041
C18	C20	1.386745
C19	H46	1.082422
C19	C21	1.388210
C20	C22	1.391441
C21	C22	1.382123
C21	H47	1.081538
C22	H48	1.081914
C23	C24	1.386436
C23	C25	1.389325
C24	H49	1.082050
C24	C26	1.386740
C25	H50	1.082512
C25	C27	1.385747
C26	H51	1.081975
C26	C28	1.386529
C27	H52	1.081751
C27	C28	1.387506
C28	H53	1.081406

Total SCF energy

	Value	Units
Total Energy	-1210.08205109	Eh
Nuclear Repulsion	2487.45315323	Eh
Electronic Energy	-3697.53520432	Eh
One Electron Energy	-6586.02260620	Eh
Two Electron Energy	2888.48740189	Eh
Potential Energy	-2414.84988328	Eh
Kinetic Energy	1204.76783219	Eh
Virial Ratio	2.00441099
Dispersion correction	-0.025597397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.14877	-25.63378	0.51499
y	17.94637	-18.15285	-0.20648
z	-3.63438	2.27255	-1.36183
μ [Debye]			3.73777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08205109	Eh
Final Single Point Energy	-1210.10764848
Nuclear Repulsion	2487.45315323	Eh
Dispersion correction	-0.025597397	Eh

Report data

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