Cyphenothrin_RR_CONF91_water

Title:	Cyphenothrin_RR_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458933
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_CONF91_water
O	-1.276011	1.815666	-0.083828
O	-1.324471	2.198043	-2.284502
O	-1.057894	-3.170795	-0.612716
N	-3.516579	2.141126	2.298649
C	1.541182	2.945305	-0.078582
C	1.585170	1.453651	-0.153379
C	0.768122	2.220411	-1.174224
C	0.843645	3.612285	1.081972
C	2.740243	3.724929	-0.561299
C	2.784264	0.702720	-0.609573
C	-0.692123	2.096454	-1.261275
C	3.816621	0.391607	0.177557
C	3.892670	0.782208	1.620753
C	4.987778	-0.385315	-0.339500
C	-2.645424	1.477731	-0.075738
C	-2.875550	-0.004790	-0.304565
C	-3.123579	1.851234	1.257464
C	-1.808562	-0.889504	-0.342393
C	-4.179950	-0.460084	-0.450335
C	-2.059085	-2.245353	-0.518380
C	-4.411042	-1.815033	-0.627068
C	-3.357227	-2.715563	-0.655751
C	0.148971	-2.969997	0.015471
C	1.293359	-3.274456	-0.706782
C	0.231538	-2.546677	1.336135
C	2.534466	-3.162318	-0.095951
C	1.480332	-2.423443	1.928621
C	2.633516	-2.734420	1.220329
H	0.997828	0.952021	0.611786
H	1.211213	2.305150	-2.160523
H	1.586102	3.878199	1.836780
H	0.352645	4.535904	0.770376
H	0.104961	2.980599	1.568499
H	3.201498	3.284485	-1.444342
H	2.457827	4.749885	-0.807611
H	3.500006	3.769747	0.221944
H	2.802895	0.383041	-1.647432
H	3.983109	-0.103473	2.255484
H	4.784122	1.385903	1.809379
H	3.027298	1.349510	1.960005
H	5.907324	0.201096	-0.265552
H	5.151746	-1.289094	0.252895
H	4.858338	-0.681382	-1.380224
H	-3.214618	2.064600	-0.804225
H	-0.790223	-0.540668	-0.236849
H	-5.009025	0.236323	-0.423850
H	-5.423847	-2.177921	-0.738437
H	-3.539035	-3.774159	-0.789376
H	1.211820	-3.604744	-1.734470
H	-0.661983	-2.317254	1.902974
H	3.427269	-3.403953	-0.657706
H	1.547520	-2.089372	2.955617
H	3.603065	-2.639530	1.690911

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	1.343930
O1	C15	1.410517
O2	C11	1.207136
O3	C20	1.366648
O3	C23	1.375304
N4	C17	1.150023
C5	C9	1.509495
C5	C6	1.494176
C5	C7	1.524311
C5	C8	1.509406
C6	C10	1.486552
C6	H29	1.087235
C6	C7	1.515788
C7	H30	1.084572
C7	C11	1.468080
C8	H33	1.086918
C8	H32	1.091442
C8	H31	1.091645
C9	H34	1.089271
C9	H35	1.091313
C9	H36	1.092116
C10	H37	1.086137
C10	C12	1.334963
C12	C13	1.497053
C12	C14	1.497519
C13	H39	1.093030
C13	H40	1.088941
C13	H38	1.093386
C14	H43	1.089732
C14	H41	1.093120
C14	H42	1.092993
C15	H44	1.095030
C15	C17	1.464774
C15	C16	1.517626
C16	C19	1.389245
C16	C18	1.386583
C18	H45	1.081592
C18	C20	1.389986
C19	H46	1.083074
C19	C21	1.385830
C20	C22	1.387494
C21	C22	1.386471
C21	H47	1.081603
C22	H48	1.082375
C23	C25	1.389306
C23	C24	1.387072
C24	C26	1.387817
C24	H49	1.082535
C25	H50	1.082738
C25	C27	1.387701
C26	C28	1.387624
C26	H51	1.082152
C27	H52	1.082053
C27	C28	1.388603
C28	H53	1.081886

Solvation input


CPCM Dielectric	-0.03669919Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.08903859	Eh
Nuclear Repulsion	2623.77523439	Eh
Electronic Energy	-3833.86427298	Eh
One Electron Energy	-6858.46528471	Eh
Two Electron Energy	3024.60101173	Eh
Potential Energy	-2414.78650397	Eh
Kinetic Energy	1204.69746539	Eh
Virial Ratio	2.00447546
Dispersion correction	-0.031871639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.76120	-30.97678	1.78442
y	8.86096	-9.26474	-0.40379
z	4.57789	-4.54625	0.03164
μ [Debye]			4.65100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08903859	Eh
Final Single Point Energy	-1210.12091023
CPCM Dielectric	-0.03669919	Eh
Nuclear Repulsion	2623.77523439	Eh
Dispersion correction	-0.031871639	Eh

Report data

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