Cyphenothrin_RS_CONF16_water

Title:	Cyphenothrin_RS_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459041
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF16_water
O	-2.804111	3.445506	-0.570206
O	-1.232810	-1.661871	-0.163613
O	-2.536374	-0.373086	1.112043
O	3.309168	0.870004	0.530555
N	0.711179	-4.287756	0.338546
C	-3.226689	1.151257	-1.403270
C	-4.212568	0.040325	-1.476468
C	-2.737910	-0.287896	-1.274359
C	-3.146355	2.098245	-0.248300
C	-1.882579	2.677644	0.209974
C	-5.231084	-0.191680	-0.388073
C	-4.744480	-0.306634	-2.847162
C	-2.204023	-0.743909	0.012972
C	-1.747639	3.096306	1.648360
C	-0.583734	2.341941	-0.469449
C	-0.576003	-2.117043	1.016363
C	0.387597	-1.091842	1.565930
C	0.137605	-3.330472	0.616914
C	1.425796	-0.633244	0.762056
C	0.205133	-0.591920	2.846386
C	2.292375	0.327403	1.262945
C	1.073842	0.377684	3.327730
C	2.117692	0.837948	2.544298
C	3.932584	0.145206	-0.457105
C	4.181363	0.796287	-1.655851
C	4.364722	-1.158741	-0.250176
C	4.875472	0.134383	-2.659190
C	5.046430	-1.811966	-1.266948
C	5.305310	-1.171818	-2.472087
H	-2.953738	1.600987	-2.352504
H	-2.226221	-0.692597	-2.138904
H	-3.947284	2.024721	0.485058
H	-4.893132	0.057211	0.613499
H	-6.119184	0.408880	-0.592206
H	-5.539248	-1.238335	-0.381147
H	-5.061456	-1.349929	-2.889062
H	-3.998807	-0.149695	-3.627020
H	-5.610542	0.313955	-3.084196
H	-1.121090	3.985510	1.739851
H	-1.273191	2.299806	2.224342
H	-2.714680	3.310516	2.104018
H	0.094007	3.197233	-0.435148
H	-0.711392	2.056168	-1.512586
H	-0.090071	1.518722	0.047999
H	-1.299435	-2.404809	1.785640
H	1.547713	-1.018434	-0.243746
H	-0.608126	-0.953419	3.461807
H	0.938220	0.778230	4.323198
H	2.795894	1.593770	2.919011
H	3.841615	1.814105	-1.798840
H	4.179385	-1.662633	0.690150
H	5.074089	0.644295	-3.592620
H	5.383035	-2.828102	-1.108975
H	5.841506	-1.687077	-3.257556

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	C9	1.426838
O1	C10	1.430914
O2	C13	1.347995
O2	C16	1.425104
O3	C13	1.206617
O4	C21	1.365532
O4	C24	1.374573
N5	C18	1.150160
C6	C9	1.495726
C6	H30	1.085267
C6	C8	1.525347
C6	C7	1.487106
C7	C11	1.508577
C7	C12	1.510666
C7	C8	1.524203
C8	H31	1.083073
C8	C13	1.466357
C9	C10	1.463847
C9	H32	1.088442
C10	C15	1.503765
C10	C14	1.504141
C11	H33	1.085958
C11	H35	1.091100
C11	H34	1.091359
C12	H37	1.090338
C12	H36	1.091189
C12	H38	1.091503
C14	H39	1.091613
C14	H40	1.091452
C14	H41	1.090265
C15	H42	1.091803
C15	H44	1.090479
C15	H43	1.089081
C16	C17	1.510492
C16	C18	1.463286
C16	H45	1.094509
C17	C19	1.390821
C17	C20	1.386644
C19	H46	1.083915
C19	C21	1.387333
C20	C22	1.387977
C20	H47	1.082042
C21	C23	1.390337
C22	C23	1.383919
C22	H48	1.081567
C23	H49	1.082421
C24	C25	1.386647
C24	C26	1.389187
C25	C27	1.388018
C25	H50	1.082510
C26	C28	1.387535
C26	H51	1.082807
C27	H52	1.082012
C27	C29	1.387779
C28	C29	1.388945
C28	H53	1.082031
C29	H54	1.081647

Solvation input


CPCM Dielectric	-0.04044237Eh
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	-1285.31818114	Eh
Nuclear Repulsion	2774.13890406	Eh
Electronic Energy	-4059.45708520	Eh
One Electron Energy	-7262.39302461	Eh
Two Electron Energy	3202.93593941	Eh
Potential Energy	-2564.97966827	Eh
Kinetic Energy	1279.66148713	Eh
Virial Ratio	2.00442046
Dispersion correction	-0.031157517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.36298	16.95965	-0.40333
y	11.19948	-11.12348	0.07600
z	-6.19194	6.14748	-0.04446
μ [Debye]			1.04934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31818114	Eh
Final Single Point Energy	-1285.34933866
CPCM Dielectric	-0.04044237	Eh
Nuclear Repulsion	2774.13890406	Eh
Dispersion correction	-0.031157517	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License