Cyphenothrin_RR_CONF147_water

Title:	Cyphenothrin_RR_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420344
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_CONF147_water
O	-0.626898	0.944427	1.256006
O	-0.948479	2.412635	-0.398944
O	-1.863029	-3.399910	-1.277871
N	-2.466485	-0.375318	3.656078
C	2.041761	1.640648	-1.057104
C	1.991688	2.973288	-0.396038
C	1.276531	1.804923	0.253005
C	1.299260	1.425586	-2.352466
C	3.303790	0.819788	-0.958470
C	3.177549	3.567016	0.276092
C	-0.188283	1.783783	0.296627
C	3.151647	4.218144	1.441833
C	1.904104	4.433487	2.241429
C	4.398580	4.783354	2.048837
C	-2.033672	0.753907	1.339464
C	-2.547078	-0.130182	0.228387
C	-2.257408	0.122876	2.640973
C	-1.942722	-1.363810	0.017094
C	-3.592700	0.297222	-0.574913
C	-2.388067	-2.163725	-1.024070
C	-4.042905	-0.526712	-1.597347
C	-3.439672	-1.750454	-1.833671
C	-0.536826	-3.648575	-1.008078
C	-0.232484	-4.827112	-0.344955
C	0.467513	-2.787247	-1.432835
C	1.096876	-5.150623	-0.108206
C	1.790392	-3.118098	-1.178687
C	2.111222	-4.297045	-0.517617
H	1.321962	3.685094	-0.873904
H	1.758406	1.365768	1.118856
H	1.980865	1.582420	-3.190338
H	0.924091	0.402359	-2.423585
H	0.460786	2.104943	-2.487577
H	3.081411	-0.240260	-1.093847
H	4.008744	1.111062	-1.739471
H	3.804809	0.932876	0.002798
H	4.128408	3.465858	-0.240026
H	1.802519	5.486878	2.512841
H	0.996850	4.137262	1.718797
H	1.948149	3.877819	3.182084
H	4.564795	4.372698	3.048090
H	5.282528	4.574611	1.446781
H	4.318802	5.866406	2.171141
H	-2.568894	1.708672	1.343400
H	-1.135554	-1.693477	0.661009
H	-4.051684	1.262346	-0.404375
H	-4.858815	-0.204281	-2.229877
H	-3.780308	-2.386009	-2.640908
H	-1.027617	-5.486779	-0.021834
H	0.228780	-1.869201	-1.956488
H	1.335674	-6.071801	0.406785
H	2.575385	-2.449507	-1.507162
H	3.145592	-4.548976	-0.325962

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	1.348076
O1	C15	1.422068
O2	C11	1.207134
O3	C20	1.366833
O3	C23	1.376022
N4	C17	1.149934
C5	C7	1.526089
C5	C9	1.508727
C5	C8	1.508483
C5	C6	1.488437
C6	C7	1.515844
C6	C10	1.486788
C6	H29	1.087914
C7	H30	1.083863
C7	C11	1.465616
C8	H31	1.091426
C8	H33	1.087575
C8	H32	1.092155
C9	H36	1.089883
C9	H35	1.091679
C9	H34	1.091550
C10	H37	1.086620
C10	C12	1.335511
C12	C14	1.497584
C12	C13	1.497361
C13	H40	1.093407
C13	H38	1.092528
C13	H39	1.088119
C14	H43	1.092852
C14	H41	1.093056
C14	H42	1.089683
C15	H44	1.094557
C15	C17	1.463620
C15	C16	1.509865
C16	C19	1.386106
C16	C18	1.389867
C18	C20	1.386441
C18	H45	1.083894
C19	H46	1.082226
C19	C21	1.388137
C20	C22	1.390007
C21	H47	1.081557
C21	C22	1.384660
C22	H48	1.082402
C23	C24	1.386112
C23	C25	1.389605
C24	C26	1.388491
C24	H49	1.082499
C25	H50	1.083519
C25	C27	1.387106
C26	C28	1.387484
C26	H51	1.082039
C27	H52	1.082185
C27	C28	1.389195
C28	H53	1.081722

Solvation input


CPCM Dielectric	-0.03585153Eh
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	-1210.09236168	Eh
Nuclear Repulsion	2542.48923936	Eh
Electronic Energy	-3752.58160104	Eh
One Electron Energy	-6696.14816544	Eh
Two Electron Energy	2943.56656440	Eh
Potential Energy	-2414.79633000	Eh
Kinetic Energy	1204.70396832	Eh
Virial Ratio	2.00447279
Dispersion correction	-0.027967171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.39332	-26.89931	1.49401
y	19.59115	-19.00695	0.58420
z	-3.14578	2.03138	-1.11439
μ [Debye]			4.96480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09236168	Eh
Final Single Point Energy	-1210.12032885
CPCM Dielectric	-0.03585153	Eh
Nuclear Repulsion	2542.48923936	Eh
Dispersion correction	-0.027967171	Eh

Report data

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