Cyphenothrin_RR_CONF590_water

Title:	Cyphenothrin_RR_CONF590_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458905
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_CONF590_water
O	-1.111640	1.611821	-0.462944
O	-1.445828	3.768637	-0.011956
O	-1.524478	-3.469419	0.116731
N	-3.159873	1.660039	2.228588
C	1.706852	2.408627	0.671682
C	1.715245	1.890488	-0.734435
C	0.775370	3.010929	-0.375459
C	1.154447	1.527323	1.765325
C	2.831858	3.301483	1.128531
C	2.835219	2.153485	-1.675713
C	-0.683990	2.864995	-0.263335
C	3.943437	1.411836	-1.744799
C	4.201927	0.242391	-0.845511
C	5.014358	1.694631	-2.752110
C	-2.493690	1.335141	-0.282726
C	-2.704195	-0.095379	-0.705696
C	-2.858562	1.531509	1.125766
C	-2.025624	-1.107761	-0.034993
C	-3.516014	-0.380116	-1.791801
C	-2.143087	-2.412718	-0.486761
C	-3.644951	-1.697043	-2.214838
C	-2.955015	-2.712158	-1.576544
C	-0.350418	-3.301690	0.811869
C	0.707743	-2.554663	0.308565
C	-0.235323	-3.974838	2.018847
C	1.884204	-2.475582	1.039939
C	0.954450	-3.901622	2.729798
C	2.015823	-3.149055	2.247471
H	1.252071	0.913705	-0.842996
H	1.057610	4.007198	-0.700465
H	0.436858	0.790597	1.406383
H	1.970039	0.975119	2.236251
H	0.669837	2.121357	2.542894
H	2.515782	3.920736	1.969934
H	3.682034	2.701537	1.460733
H	3.183021	3.965305	0.339318
H	2.724560	2.991756	-2.357528
H	4.213333	-0.690967	-1.414789
H	5.184531	0.327625	-0.375779
H	3.462063	0.142315	-0.052960
H	5.175060	0.830511	-3.401933
H	4.770903	2.549384	-3.382722
H	5.970815	1.894045	-2.262741
H	-3.113864	2.004218	-0.885859
H	-1.408787	-0.872682	0.824634
H	-4.036874	0.415870	-2.307452
H	-4.276221	-1.932056	-3.060954
H	-3.043248	-3.736159	-1.916255
H	0.625097	-2.038159	-0.639581
H	-1.067482	-4.557105	2.393497
H	2.710521	-1.896804	0.648706
H	1.044985	-4.431599	3.668743
H	2.940094	-3.089178	2.806100

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	1.339094
O1	C15	1.420948
O2	C11	1.208370
O3	C23	1.374688
O3	C20	1.365100
N4	C17	1.150445
C5	C8	1.509272
C5	C9	1.507163
C5	C6	1.498567
C5	C7	1.525428
C6	C10	1.486443
C6	H29	1.086472
C6	C7	1.505861
C7	C11	1.470918
C7	H30	1.085283
C8	H32	1.091738
C8	H33	1.091942
C8	H31	1.089283
C9	H36	1.089418
C9	H35	1.092288
C9	H34	1.091484
C10	H37	1.086193
C10	C12	1.335276
C12	C13	1.497711
C12	C14	1.497171
C13	H40	1.088830
C13	H38	1.093327
C13	H39	1.092439
C14	H42	1.089745
C14	H43	1.092730
C14	H41	1.093068
C15	H44	1.093640
C15	C16	1.506520
C15	C17	1.468176
C16	C19	1.385550
C16	C18	1.391121
C18	H45	1.083840
C18	C20	1.385931
C19	H46	1.082028
C19	C21	1.389202
C20	C22	1.391588
C21	C22	1.383434
C21	H47	1.081501
C22	H48	1.082482
C23	C24	1.389629
C23	C25	1.386784
C24	H49	1.082861
C24	C26	1.387524
C25	C27	1.387938
C25	H50	1.082537
C26	C28	1.388893
C26	H51	1.082057
C27	C28	1.387627
C27	H52	1.081984
C28	H53	1.081632

Solvation input


CPCM Dielectric	-0.03934895Eh
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	-1210.09118584	Eh
Nuclear Repulsion	2569.64615092	Eh
Electronic Energy	-3779.73733676	Eh
One Electron Energy	-6749.97447684	Eh
Two Electron Energy	2970.23714009	Eh
Potential Energy	-2414.79692867	Eh
Kinetic Energy	1204.70574284	Eh
Virial Ratio	2.00447034
Dispersion correction	-0.029572914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.23719	-32.32494	1.91226
y	6.36227	-7.62910	-1.26683
z	-3.24960	1.47897	-1.77063
μ [Debye]			7.36539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09118584	Eh
Final Single Point Energy	-1210.12075875
CPCM Dielectric	-0.03934895	Eh
Nuclear Repulsion	2569.64615092	Eh
Dispersion correction	-0.029572914	Eh

Report data

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