Cyphenothrin_RR_CONF396_water

Title:	Cyphenothrin_RR_CONF396_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413471
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_CONF396_water
O	-0.723717	1.484455	1.216109
O	-0.445739	2.555890	-0.725713
O	-0.241679	-3.341451	-0.372886
N	-3.283049	0.289135	2.920478
C	2.586578	2.328311	0.087091
C	2.103176	3.718110	0.360474
C	1.315781	2.538770	0.900788
C	2.517606	1.808595	-1.327887
C	3.766615	1.782965	0.853858
C	2.774716	4.620306	1.318039
C	-0.007244	2.225942	0.348871
C	3.154344	5.881564	1.087534
C	2.969970	6.608869	-0.208641
C	3.832206	6.682797	2.158301
C	-1.997928	1.036689	0.770153
C	-1.885948	-0.115686	-0.198994
C	-2.704113	0.622893	1.983993
C	-1.144037	-1.237385	0.154053
C	-2.515457	-0.046325	-1.432039
C	-1.029330	-2.285175	-0.744462
C	-2.396488	-1.107973	-2.318676
C	-1.651837	-2.227831	-1.987197
C	-0.635317	-4.617782	-0.702026
C	0.330851	-5.476667	-1.202729
C	-1.937344	-5.053627	-0.490263
C	-0.011480	-6.790787	-1.491676
C	-2.267328	-6.366435	-0.793560
C	-1.309917	-7.239415	-1.294502
H	1.644466	4.198154	-0.497402
H	1.419501	2.336897	1.960963
H	3.473199	1.989815	-1.823233
H	2.340021	0.731696	-1.344335
H	1.748778	2.288209	-1.928809
H	3.758146	0.691850	0.836654
H	4.700763	2.113528	0.395755
H	3.777974	2.095369	1.896892
H	2.976760	4.205907	2.301554
H	2.398479	7.527610	-0.056236
H	3.938600	6.914474	-0.612409
H	2.465071	6.025108	-0.975290
H	4.826868	7.002553	1.837110
H	3.272614	7.595470	2.378693
H	3.942288	6.122483	3.086422
H	-2.574029	1.852808	0.322995
H	-0.655866	-1.304878	1.119487
H	-3.091204	0.829532	-1.701404
H	-2.877329	-1.057964	-3.286195
H	-1.554656	-3.041911	-2.694011
H	1.341006	-5.121294	-1.361253
H	-2.687401	-4.383376	-0.089347
H	0.742351	-7.461936	-1.881589
H	-3.280561	-6.708789	-0.629064
H	-1.574459	-8.262232	-1.526878

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	1.422317
O1	C11	1.347308
O2	C11	1.206596
O3	C20	1.369008
O3	C23	1.375611
N4	C17	1.150463
C5	C6	1.496649
C5	C9	1.509245
C5	C7	1.523588
C5	C8	1.508981
C6	C10	1.477110
C6	H29	1.084808
C6	C7	1.517489
C7	H30	1.084196
C7	C11	1.467266
C8	H32	1.091567
C8	H31	1.091497
C8	H33	1.087306
C9	H35	1.091679
C9	H36	1.088873
C9	H34	1.091283
C10	H37	1.086209
C10	C12	1.337169
C12	C13	1.497677
C12	C14	1.499338
C13	H39	1.093008
C13	H40	1.087865
C13	H38	1.092664
C14	H41	1.093051
C14	H43	1.089715
C14	H42	1.093018
C15	H44	1.094483
C15	C17	1.464012
C15	C16	1.509885
C16	C18	1.390425
C16	C19	1.386179
C18	C20	1.385045
C18	H45	1.083941
C19	C21	1.388299
C19	H46	1.082205
C20	C22	1.391112
C21	H47	1.081574
C21	C22	1.385087
C22	H48	1.082477
C23	C24	1.386314
C23	C25	1.389273
C24	H49	1.082512
C24	C26	1.388378
C25	H50	1.082846
C25	C27	1.387207
C26	C28	1.387834
C26	H51	1.082005
C27	C28	1.389127
C27	H52	1.082084
C28	H53	1.081728

Solvation input


CPCM Dielectric	-0.03583604Eh
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	-1210.09406814	Eh
Nuclear Repulsion	2412.94690221	Eh
Electronic Energy	-3623.04097035	Eh
One Electron Energy	-6437.56387944	Eh
Two Electron Energy	2814.52290910	Eh
Potential Energy	-2414.78411226	Eh
Kinetic Energy	1204.69004412	Eh
Virial Ratio	2.00448582
Dispersion correction	-0.024482202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.01698	-26.84291	1.17407
y	24.87926	-24.84244	0.03683
z	-3.26305	1.84213	-1.42092
μ [Debye]			4.68603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09406814	Eh
Final Single Point Energy	-1210.11855034
CPCM Dielectric	-0.03583604	Eh
Nuclear Repulsion	2412.94690221	Eh
Dispersion correction	-0.024482202	Eh

Report data

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