Cyphenothrin_RR_CONF44_water

Title:	Cyphenothrin_RR_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413465
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF44_water
O	-1.147068	1.786673	0.219523
O	-1.348881	1.844270	-2.000536
O	-1.360323	-3.334566	0.176458
N	-3.111517	1.680393	2.855595
C	1.423790	3.419997	-0.281898
C	1.731290	2.002912	0.093586
C	0.775322	2.281370	-1.055151
C	0.619767	4.263678	0.677260
C	2.434198	4.231920	-1.055749
C	3.024868	1.358742	-0.206238
C	-0.657370	1.960750	-1.016764
C	3.716660	0.551743	0.605407
C	3.282685	0.139108	1.978545
C	5.024557	-0.034135	0.166002
C	-2.518780	1.436329	0.321494
C	-2.790116	0.018942	-0.128758
C	-2.837606	1.581695	1.742931
C	-1.919756	-0.994758	0.248548
C	-3.907173	-0.255500	-0.904019
C	-2.166312	-2.288928	-0.185271
C	-4.154419	-1.560555	-1.304126
C	-3.281644	-2.580172	-0.958537
C	0.005717	-3.197971	0.138531
C	0.726805	-3.892896	1.099389
C	0.655785	-2.459459	-0.843245
C	2.113175	-3.857944	1.068442
C	2.043501	-2.423097	-0.852891
C	2.777280	-3.124579	0.094571
H	1.250938	1.677727	1.009100
H	1.178851	2.137425	-2.051360
H	-0.022331	4.964472	0.140226
H	-0.002649	3.682083	1.353389
H	1.300322	4.852393	1.294826
H	2.955103	3.654263	-1.817625
H	1.942041	5.066621	-1.557939
H	3.183807	4.648801	-0.380494
H	3.445283	1.567208	-1.185590
H	2.983278	-0.912737	1.983707
H	4.111790	0.226176	2.683679
H	2.452477	0.720451	2.374061
H	5.009841	-1.124563	0.236267
H	5.275691	0.234921	-0.859652
H	5.838333	0.302295	0.813656
H	-3.151630	2.136998	-0.232809
H	-1.057626	-0.781915	0.869681
H	-4.576618	0.543138	-1.196422
H	-5.022700	-1.784087	-1.909019
H	-3.462450	-3.596165	-1.285032
H	0.205756	-4.463014	1.858020
H	0.097410	-1.922432	-1.599364
H	2.674637	-4.405312	1.814104
H	2.551944	-1.849047	-1.616643
H	3.858391	-3.100151	0.073962

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	C15	1.419413
O1	C11	1.341086
O2	C11	1.208124
O3	C20	1.368877
O3	C23	1.373376
N4	C17	1.150126
C5	C7	1.521480
C5	C6	1.497890
C5	C9	1.509632
C5	C8	1.509382
C6	C7	1.520201
C6	C10	1.475870
C6	H29	1.083812
C7	H30	1.084430
C7	C11	1.468631
C8	H32	1.087568
C8	H31	1.091699
C8	H33	1.091388
C9	H34	1.088800
C9	H35	1.091393
C9	H36	1.091638
C10	C12	1.337382
C10	H37	1.085973
C12	C13	1.498035
C12	C14	1.498974
C13	H39	1.091884
C13	H38	1.093640
C13	H40	1.087951
C14	H41	1.092789
C14	H42	1.089691
C14	H43	1.093102
C15	C17	1.463989
C15	H44	1.094846
C15	C16	1.511733
C16	C19	1.387143
C16	C18	1.388335
C18	C20	1.387035
C18	H45	1.083687
C19	H46	1.082349
C19	C21	1.387222
C20	C22	1.388067
C21	C22	1.385925
C21	H47	1.081561
C22	H48	1.082373
C23	C24	1.387853
C23	C25	1.389918
C24	H49	1.082611
C24	C26	1.387156
C25	H50	1.082542
C25	C27	1.388226
C26	H51	1.082064
C26	C28	1.388267
C27	H52	1.082296
C27	C28	1.388594
C28	H53	1.081583

Solvation input


CPCM Dielectric	-0.03768570Eh
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	-1210.09173951	Eh
Nuclear Repulsion	2601.09767813	Eh
Electronic Energy	-3811.18941764	Eh
One Electron Energy	-6813.35719299	Eh
Two Electron Energy	3002.16777535	Eh
Potential Energy	-2414.79625970	Eh
Kinetic Energy	1204.70452019	Eh
Virial Ratio	2.00447182
Dispersion correction	-0.030015259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.80800	-29.33753	1.47048
y	11.73399	-11.50917	0.22482
z	0.22583	-1.05889	-0.83306
μ [Debye]			4.33363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09173951	Eh
Final Single Point Energy	-1210.12175477
CPCM Dielectric	-0.0376857	Eh
Nuclear Repulsion	2601.09767813	Eh
Dispersion correction	-0.030015259	Eh

Report data

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