Cyphenothrin_RR_CONF522_gas

Title:	Cyphenothrin_RR_CONF522_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458501
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_CONF522_gas
O	-1.257838	1.867716	0.880922
O	0.016373	1.786069	-0.957727
O	-1.092997	-3.102925	-1.787503
N	-4.549357	1.878554	1.237414
C	2.301091	2.544652	1.058750
C	1.841513	3.769841	0.334720
C	0.818879	2.889347	1.011397
C	2.849387	1.387330	0.260985
C	2.952451	2.700821	2.411376
C	2.063282	5.148614	0.843512
C	-0.135027	2.130536	0.183304
C	3.213796	5.816398	0.752882
C	4.452577	5.237689	0.141337
C	3.343340	7.221445	1.257062
C	-2.268339	1.130004	0.204367
C	-2.054157	-0.356591	0.344127
C	-3.538929	1.552521	0.798935
C	-1.661432	-1.089944	-0.761478
C	-2.215315	-0.976582	1.579282
C	-1.445733	-2.459569	-0.644765
C	-1.992475	-2.336454	1.684266
C	-1.612000	-3.089658	0.580907
C	-0.686493	-4.409280	-1.723700
C	-1.543152	-5.398816	-2.177517
C	0.577888	-4.725781	-1.247737
C	-1.124493	-6.721457	-2.159173
C	0.983223	-6.051081	-1.228261
C	0.134426	-7.051708	-1.680997
H	1.843409	3.671554	-0.748423
H	0.406982	3.254516	1.945977
H	2.418587	1.313775	-0.734112
H	3.929483	1.503768	0.148770
H	2.674362	0.440044	0.774291
H	2.537715	3.531422	2.980621
H	2.831935	1.791130	3.001749
H	4.022630	2.886097	2.299469
H	1.210012	5.647556	1.293583
H	4.775091	5.833689	-0.716104
H	5.279742	5.252225	0.855390
H	4.319514	4.211956	-0.197195
H	2.415094	7.587997	1.693352
H	4.125316	7.295608	2.016809
H	3.627375	7.902664	0.451235
H	-2.294743	1.400528	-0.855673
H	-1.512949	-0.609657	-1.720164
H	-2.524222	-0.406519	2.446068
H	-2.124145	-2.830595	2.637435
H	-1.455833	-4.154609	0.686035
H	-2.523935	-5.130585	-2.547833
H	1.237995	-3.940193	-0.902922
H	-1.789629	-7.496154	-2.516760
H	1.969168	-6.301624	-0.859844
H	0.455904	-8.084348	-1.665175

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	1.347757
O1	C15	1.422342
O2	C11	1.201470
O3	C23	1.369628
O3	C20	1.358006
N4	C17	1.148706
C5	C7	1.522501
C5	C9	1.509389
C5	C8	1.508791
C5	C6	1.495500
C6	H29	1.087595
C6	C10	1.486293
C6	C7	1.509616
C7	H30	1.084642
C7	C11	1.473590
C8	H33	1.091544
C8	H31	1.086838
C8	H32	1.092134
C9	H35	1.091147
C9	H36	1.091849
C9	H34	1.089010
C10	H37	1.086083
C10	C12	1.333354
C12	C13	1.497822
C12	C14	1.498378
C13	H40	1.088319
C13	H38	1.092903
C13	H39	1.092833
C14	H42	1.092796
C14	H41	1.089197
C14	H43	1.092745
C15	C17	1.465070
C15	H44	1.094333
C15	C16	1.508433
C16	C18	1.383619
C16	C19	1.391391
C18	H45	1.082498
C18	C20	1.391410
C19	H46	1.082457
C19	C21	1.382003
C20	C22	1.388139
C21	H47	1.081685
C21	C22	1.389057
C22	H48	1.081462
C23	C25	1.387578
C23	C24	1.385278
C24	C26	1.387440
C24	H49	1.082135
C25	C27	1.386036
C25	H50	1.082491
C26	C28	1.386577
C26	H51	1.081864
C27	H52	1.081938
C27	C28	1.388049
C28	H53	1.081639

Total SCF energy

	Value	Units
Total Energy	-1210.08320153	Eh
Nuclear Repulsion	2406.47121197	Eh
Electronic Energy	-3616.55441350	Eh
One Electron Energy	-6423.97156656	Eh
Two Electron Energy	2807.41715306	Eh
Potential Energy	-2414.85472216	Eh
Kinetic Energy	1204.77152063	Eh
Virial Ratio	2.00440887
Dispersion correction	-0.025136542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.69258	-31.84520	1.84738
y	21.67964	-22.48462	-0.80498
z	7.93677	-7.70118	0.23559
μ [Debye]			5.15697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08320153	Eh
Final Single Point Energy	-1210.10833808
Nuclear Repulsion	2406.47121197	Eh
Dispersion correction	-0.025136542	Eh

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