Cyphenothrin_RR_CONF72_gas

Title:	Cyphenothrin_RR_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458546
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_CONF72_gas
O	-1.454938	2.130827	-1.069502
O	-1.095912	1.986775	1.131351
O	-0.391925	-2.743721	-1.190378
N	-4.351893	2.919859	0.548903
C	1.338630	3.881001	0.488913
C	1.813280	2.475287	0.595814
C	0.637201	2.795635	-0.314439
C	0.658542	4.513685	1.678188
C	2.134149	4.865304	-0.334843
C	3.095025	2.006408	0.011746
C	-0.691348	2.278373	0.041545
C	3.337704	0.753552	-0.377714
C	2.321919	-0.343792	-0.300634
C	4.672729	0.351565	-0.926021
C	-2.703957	1.493908	-0.896743
C	-2.577664	0.050949	-0.448787
C	-3.599834	2.289394	-0.047770
C	-1.543731	-0.711125	-0.980157
C	-3.480614	-0.527225	0.428806
C	-1.412825	-2.041962	-0.621774
C	-3.352182	-1.868607	0.761176
C	-2.323683	-2.635385	0.244168
C	0.413620	-3.526747	-0.415664
C	1.009729	-4.614168	-1.039970
C	0.688734	-3.243417	0.916898
C	1.883728	-5.418765	-0.327182
C	1.560277	-4.062883	1.618721
C	2.161464	-5.151511	1.005505
H	1.511946	1.976069	1.513538
H	0.847215	2.803344	-1.377561
H	1.406281	5.000423	2.306906
H	-0.053329	5.277835	1.361470
H	0.123963	3.795227	2.294107
H	2.581490	4.409858	-1.218147
H	1.495792	5.683239	-0.672202
H	2.940206	5.299567	0.259769
H	3.892996	2.738033	-0.073741
H	2.109504	-0.749566	-1.293271
H	2.697830	-1.180863	0.292099
H	1.377798	-0.026134	0.137861
H	5.128791	-0.428548	-0.311836
H	4.574950	-0.063563	-1.932122
H	5.366358	1.190148	-0.973683
H	-3.144782	1.508447	-1.898304
H	-0.823740	-0.284759	-1.667321
H	-4.277858	0.058754	0.865995
H	-4.061766	-2.319435	1.441705
H	-2.226543	-3.679108	0.513452
H	0.786827	-4.819900	-2.078674
H	0.238662	-2.389798	1.406922
H	2.345497	-6.264975	-0.818435
H	1.772666	-3.838736	2.655817
H	2.840307	-5.784601	1.560232

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	1.356195
O1	C15	1.412643
O2	C11	1.198490
O3	C23	1.364630
O3	C20	1.363090
N4	C17	1.148520
C5	C6	1.487532
C5	C9	1.510059
C5	C7	1.521643
C5	C8	1.509034
C6	C10	1.484538
C6	H29	1.087308
C6	C7	1.521297
C7	H30	1.083694
C7	C11	1.469465
C8	H32	1.091328
C8	H33	1.086882
C8	H31	1.091473
C9	H35	1.091022
C9	H34	1.089849
C9	H36	1.091731
C10	C12	1.334249
C10	H37	1.085975
C12	C14	1.498174
C12	C13	1.497306
C13	H39	1.092396
C13	H40	1.088370
C13	H38	1.093207
C14	H43	1.089318
C14	H42	1.092763
C14	H41	1.092608
C15	C16	1.516161
C15	H44	1.094378
C15	C17	1.468383
C16	C18	1.390010
C16	C19	1.385559
C18	H45	1.082760
C18	C20	1.384450
C19	C21	1.387901
C19	H46	1.081713
C20	C22	1.389845
C21	C22	1.383133
C21	H47	1.081608
C22	H48	1.082270
C23	C25	1.389851
C23	C24	1.388376
C24	C26	1.385394
C24	H49	1.082089
C25	H50	1.082291
C25	C27	1.386963
C26	H51	1.081957
C26	C28	1.387306
C27	C28	1.386568
C27	H52	1.082090
C28	H53	1.081366

Total SCF energy

	Value	Units
Total Energy	-1210.07935083	Eh
Nuclear Repulsion	2566.34132625	Eh
Electronic Energy	-3776.42067708	Eh
One Electron Energy	-6743.74270904	Eh
Two Electron Energy	2967.32203196	Eh
Potential Energy	-2414.85754667	Eh
Kinetic Energy	1204.77819584	Eh
Virial Ratio	2.00440011
Dispersion correction	-0.029138705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.92554	-26.52966	1.39588
y	7.82781	-8.79367	-0.96586
z	2.07195	-2.74363	-0.67168
μ [Debye]			4.64011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07935083	Eh
Final Single Point Energy	-1210.10848953
Nuclear Repulsion	2566.34132625	Eh
Dispersion correction	-0.029138705	Eh

Report data

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