Cyphenothrin_RR_CONF186_water

Title:	Cyphenothrin_RR_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458851
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_CONF186_water
O	-0.949122	1.849145	-0.713644
O	0.887177	0.585702	-0.548024
O	-2.170780	-3.945416	0.182662
N	-3.886874	1.684177	-2.198118
C	1.469006	2.738843	1.705440
C	2.371913	2.955692	0.532148
C	0.889253	2.831231	0.296247
C	1.518782	1.416920	2.429818
C	1.154964	3.903105	2.609882
C	3.037026	4.260115	0.274356
C	0.332286	1.638799	-0.352544
C	4.211208	4.622046	0.797268
C	4.994788	3.757725	1.736059
C	4.838316	5.943638	0.474670
C	-1.650504	0.732109	-1.236820
C	-1.965917	-0.304328	-0.180074
C	-2.896597	1.283939	-1.772000
C	-1.874682	-1.648175	-0.510270
C	-2.373788	0.092623	1.087631
C	-2.189656	-2.604581	0.447322
C	-2.684067	-0.875383	2.030136
C	-2.590824	-2.223321	1.719661
C	-1.252551	-4.464837	-0.699378
C	-1.709055	-5.407685	-1.607975
C	0.091126	-4.115707	-0.647113
C	-0.806722	-6.010084	-2.473958
C	0.979066	-4.717393	-1.526828
C	0.536998	-5.664526	-2.441814
H	2.945849	2.076888	0.249216
H	0.348478	3.749022	0.091977
H	0.534223	1.136144	2.809936
H	1.889792	0.601065	1.813122
H	2.188038	1.502654	3.287923
H	1.046897	4.840235	2.065057
H	0.226538	3.724776	3.155399
H	1.950742	4.035687	3.346174
H	2.526573	4.953144	-0.388358
H	4.500873	2.815593	1.969245
H	5.979124	3.528030	1.319858
H	5.175605	4.282365	2.677619
H	4.218557	6.542132	-0.192656
H	5.017141	6.523627	1.383557
H	5.813214	5.808113	-0.000609
H	-1.107361	0.274823	-2.070746
H	-1.563882	-1.937077	-1.507040
H	-2.452490	1.140806	1.345100
H	-2.998781	-0.579123	3.021613
H	-2.831018	-2.976993	2.458428
H	-2.758712	-5.671326	-1.633115
H	0.447481	-3.386516	0.069681
H	-1.161831	-6.747896	-3.181347
H	2.025765	-4.445831	-1.488893
H	1.236089	-6.131445	-3.122602

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	1.347830
O1	C15	1.418950
O2	C11	1.206288
O3	C20	1.366836
O3	C23	1.375114
N4	C17	1.149963
C5	C7	1.526589
C5	C8	1.508205
C5	C6	1.496288
C5	C9	1.507363
C6	C7	1.506460
C6	H29	1.087083
C6	C10	1.486725
C7	H30	1.084668
C7	C11	1.467323
C8	H31	1.092099
C8	H33	1.091603
C8	H32	1.087925
C9	H36	1.092230
C9	H34	1.089369
C9	H35	1.091497
C10	C12	1.335341
C10	H37	1.086297
C12	C14	1.497978
C12	C13	1.497457
C13	H39	1.093115
C13	H40	1.092921
C13	H38	1.089009
C14	H42	1.092905
C14	H41	1.089780
C14	H43	1.093016
C15	C16	1.513406
C15	H44	1.095239
C15	C17	1.464132
C16	C19	1.389606
C16	C18	1.386823
C18	C20	1.389570
C18	H45	1.083333
C19	C21	1.386227
C19	H46	1.082207
C20	C22	1.387495
C21	H47	1.081592
C21	C22	1.386371
C22	H48	1.082355
C23	C25	1.389277
C23	C24	1.386689
C24	H49	1.082552
C24	C26	1.388170
C25	H50	1.082821
C25	C27	1.387214
C26	H51	1.082067
C26	C28	1.387814
C27	C28	1.389131
C27	H52	1.082018
C28	H53	1.081764

Solvation input


CPCM Dielectric	-0.03560905Eh
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	-1210.09221365	Eh
Nuclear Repulsion	2452.20173265	Eh
Electronic Energy	-3662.29394630	Eh
One Electron Energy	-6515.82294291	Eh
Two Electron Energy	2853.52899660	Eh
Potential Energy	-2414.78717847	Eh
Kinetic Energy	1204.69496482	Eh
Virial Ratio	2.00448018
Dispersion correction	-0.026219346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.30855	-29.40496	1.90359
y	23.87449	-23.56459	0.30990
z	16.25106	-15.02284	1.22822
μ [Debye]			5.81189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09221365	Eh
Final Single Point Energy	-1210.118433
CPCM Dielectric	-0.03560905	Eh
Nuclear Repulsion	2452.20173265	Eh
Dispersion correction	-0.026219346	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License