Cyphenothrin_RR_CONF114_water

Title:	Cyphenothrin_RR_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420362
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_CONF114_water
O	-1.148129	2.003891	-0.527920
O	0.532787	0.549896	-0.776402
O	-2.141826	-3.712541	-0.176562
N	-4.136750	2.483053	-1.829563
C	1.495617	2.131446	1.797937
C	2.358710	2.466797	0.619346
C	0.860658	2.565063	0.480818
C	1.404134	0.696145	2.252852
C	1.389966	3.123378	2.928263
C	3.162750	3.713753	0.567006
C	0.119946	1.593460	-0.333540
C	4.479118	3.788086	0.782115
C	5.334550	2.607516	1.123479
C	5.205893	5.095850	0.701920
C	-2.019062	1.091946	-1.189195
C	-2.397636	-0.062206	-0.291780
C	-3.197748	1.884289	-1.542712
C	-2.099958	-1.355955	-0.688547
C	-3.000962	0.183151	0.936866
C	-2.392445	-2.411635	0.165495
C	-3.307911	-0.882809	1.766390
C	-2.996994	-2.182095	1.391744
C	-0.979306	-4.042054	-0.830313
C	0.234265	-3.422889	-0.554680
C	-1.055667	-5.076342	-1.752346
C	1.373900	-3.846014	-1.224433
C	0.094881	-5.495377	-2.404734
C	1.312202	-4.878789	-2.150353
H	2.801933	1.601981	0.134351
H	0.434179	3.562352	0.490716
H	0.418074	0.476463	2.667164
H	1.605799	-0.021969	1.460481
H	2.137107	0.519573	3.042167
H	0.473492	2.959927	3.497935
H	2.231240	3.006521	3.614441
H	1.386667	4.156161	2.581503
H	2.625578	4.630799	0.342585
H	5.843294	2.770454	2.076967
H	4.777095	1.675838	1.202023
H	6.120956	2.468721	0.377239
H	6.000048	5.058141	-0.048181
H	4.541767	5.921730	0.448442
H	5.691693	5.331180	1.652338
H	-1.578723	0.725199	-2.121612
H	-1.636931	-1.532061	-1.651784
H	-3.233971	1.194289	1.246748
H	-3.782663	-0.703637	2.721516
H	-3.223571	-3.013494	2.046609
H	0.302618	-2.621812	0.170880
H	-2.007632	-5.551565	-1.952372
H	2.318595	-3.362450	-1.013372
H	0.033428	-6.303962	-3.121190
H	2.206073	-5.202020	-2.666546

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	1.346941
O1	C15	1.423886
O2	C11	1.206478
O3	C20	1.368272
O3	C23	1.373835
N4	C17	1.150012
C5	C7	1.525123
C5	C8	1.508445
C5	C6	1.498822
C5	C9	1.507557
C6	C7	1.507649
C6	H29	1.086082
C6	C10	1.484628
C7	H30	1.084697
C7	C11	1.468280
C8	H33	1.091533
C8	H32	1.088213
C8	H31	1.091892
C9	H34	1.091406
C9	H35	1.091896
C9	H36	1.089447
C10	C12	1.335897
C10	H37	1.086228
C12	C13	1.497344
C12	C14	1.498292
C13	H38	1.092936
C13	H40	1.092965
C13	H39	1.088554
C14	H42	1.089675
C14	H41	1.093049
C14	H43	1.093012
C15	C16	1.510212
C15	H44	1.094442
C15	C17	1.463585
C16	C19	1.390602
C16	C18	1.385577
C18	C20	1.389027
C18	H45	1.083159
C19	C21	1.385135
C19	H46	1.082922
C20	C22	1.386310
C21	H47	1.081553
C21	C22	1.387506
C22	H48	1.082317
C23	C25	1.387706
C23	C24	1.389998
C24	H49	1.082975
C24	C26	1.387938
C25	H50	1.082629
C25	C27	1.387430
C26	C28	1.388437
C26	H51	1.082049
C27	H52	1.082079
C27	C28	1.388078
C28	H53	1.081637

Solvation input


CPCM Dielectric	-0.03498181Eh
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	-1210.09267519	Eh
Nuclear Repulsion	2485.27975022	Eh
Electronic Energy	-3695.37242541	Eh
One Electron Energy	-6581.98375422	Eh
Two Electron Energy	2886.61132881	Eh
Potential Energy	-2414.79031834	Eh
Kinetic Energy	1204.69764315	Eh
Virial Ratio	2.00447833
Dispersion correction	-0.026489540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.20891	-32.26482	1.94410
y	16.55083	-16.63775	-0.08692
z	16.18737	-14.91435	1.27302
μ [Debye]			5.91078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09267519	Eh
Final Single Point Energy	-1210.11916473
CPCM Dielectric	-0.03498181	Eh
Nuclear Repulsion	2485.27975022	Eh
Dispersion correction	-0.026489540	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License