Cyphenothrin_RR_CONF125_water

Title:	Cyphenothrin_RR_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420352
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_CONF125_water
O	-1.024059	1.915875	-0.679680
O	0.723117	0.531138	-0.520074
O	-2.205995	-3.827839	0.099123
N	-3.889840	2.035681	-2.285998
C	1.371709	2.568361	1.834216
C	2.322498	2.768300	0.692931
C	0.836587	2.738514	0.417647
C	1.328726	1.217666	2.504689
C	1.090326	3.711410	2.776764
C	3.052719	4.036318	0.479265
C	0.229037	1.608548	-0.294936
C	4.379575	4.177549	0.402741
C	5.361734	3.058112	0.554474
C	4.997089	5.521276	0.156342
C	-1.779720	0.871702	-1.277434
C	-2.181785	-0.184111	-0.272926
C	-2.960064	1.534469	-1.831271
C	-1.991398	-1.521647	-0.582167
C	-2.720649	0.194221	0.951707
C	-2.332895	-2.489396	0.354395
C	-3.064856	-0.784265	1.870280
C	-2.865482	-2.126719	1.582377
C	-1.110237	-4.303583	-0.579545
C	-1.322183	-5.379987	-1.429551
C	0.166103	-3.787282	-0.390174
C	-0.244641	-5.945980	-2.095528
C	1.232016	-4.357490	-1.072102
C	1.035018	-5.434872	-1.925709
H	2.848251	1.866235	0.397871
H	0.358359	3.693602	0.229632
H	1.662398	0.407273	1.860038
H	1.983626	1.225629	3.377838
H	0.320839	0.982004	2.852967
H	1.867699	3.774270	3.540641
H	1.041806	4.674306	2.270333
H	0.137965	3.558116	3.287223
H	2.440369	4.927243	0.371847
H	4.905267	2.098942	0.793910
H	5.949682	2.928635	-0.359310
H	6.078618	3.288008	1.347627
H	4.248433	6.303663	0.032054
H	5.653091	5.808255	0.982346
H	5.621217	5.505179	-0.741071
H	-1.238789	0.418259	-2.114552
H	-1.575529	-1.799660	-1.543211
H	-2.873455	1.238849	1.191604
H	-3.483994	-0.502043	2.826598
H	-3.124883	-2.889576	2.305002
H	-2.322042	-5.773204	-1.563910
H	0.337206	-2.953465	0.279050
H	-0.412564	-6.785931	-2.756763
H	2.226020	-3.955075	-0.926600
H	1.872440	-5.873007	-2.451918

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	1.346376
O1	C15	1.420785
O2	C11	1.206488
O3	C23	1.373903
O3	C20	1.368465
N4	C17	1.149988
C5	C7	1.523803
C5	C8	1.508562
C5	C6	1.498835
C5	C9	1.508023
C6	C7	1.511489
C6	H29	1.084988
C6	C10	1.478765
C7	H30	1.084548
C7	C11	1.467554
C8	H32	1.091488
C8	H31	1.087956
C8	H33	1.092094
C9	H34	1.091681
C9	H35	1.089034
C9	H36	1.091356
C10	C12	1.336544
C10	H37	1.086397
C12	C13	1.496930
C12	C14	1.499213
C13	H39	1.094280
C13	H40	1.093557
C13	H38	1.088898
C14	H43	1.093227
C14	H41	1.089983
C14	H42	1.093151
C15	C16	1.511765
C15	H44	1.094981
C15	C17	1.462603
C16	C19	1.390408
C16	C18	1.385958
C18	H45	1.083441
C18	C20	1.389355
C19	C21	1.385529
C19	H46	1.082658
C20	C22	1.386767
C21	H47	1.081605
C21	C22	1.387379
C22	H48	1.082325
C23	C25	1.389774
C23	C24	1.387832
C24	C26	1.387433
C24	H49	1.082770
C25	H50	1.082769
C25	C27	1.387924
C26	H51	1.082103
C26	C28	1.388379
C27	C28	1.388598
C27	H52	1.082198
C28	H53	1.081727

Solvation input


CPCM Dielectric	-0.03587935Eh
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	-1210.09324033	Eh
Nuclear Repulsion	2462.09846416	Eh
Electronic Energy	-3672.19170449	Eh
One Electron Energy	-6535.60814786	Eh
Two Electron Energy	2863.41644337	Eh
Potential Energy	-2414.78742946	Eh
Kinetic Energy	1204.69418913	Eh
Virial Ratio	2.00448168
Dispersion correction	-0.025585201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.44140	-30.59628	1.84512
y	20.72217	-20.55449	0.16768
z	14.50697	-13.24491	1.26206
μ [Debye]			5.69804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09324033	Eh
Final Single Point Energy	-1210.11882553
CPCM Dielectric	-0.03587935	Eh
Nuclear Repulsion	2462.09846416	Eh
Dispersion correction	-0.025585201	Eh

Report data

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