Cyphenothrin_RS_CONF19_water

Title:	Cyphenothrin_RS_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459044
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF19_water
O	-3.081725	3.306068	-0.682446
O	-1.183516	-1.660756	-0.015663
O	-2.543541	-0.374053	1.203256
O	3.312504	1.032359	0.226620
N	0.886707	-4.154485	0.633853
C	-3.362326	0.949159	-1.384122
C	-4.267158	-0.230852	-1.390662
C	-2.773309	-0.443059	-1.182015
C	-3.344091	1.961693	-0.283301
C	-2.119417	2.641604	0.142476
C	-5.260623	-0.477518	-0.283007
C	-4.775411	-0.689650	-2.737191
C	-2.203460	-0.791042	0.123048
C	-2.017842	3.154083	1.552973
C	-0.798828	2.343244	-0.512567
C	-0.460436	-1.980828	1.169741
C	0.480246	-0.869768	1.569794
C	0.283028	-3.200378	0.852145
C	1.482721	-0.476165	0.690047
C	0.307097	-0.222504	2.783741
C	2.328006	0.562496	1.050561
C	1.150406	0.826806	3.121769
C	2.163140	1.220249	2.263595
C	3.989856	0.176665	-0.609111
C	4.444922	-1.064814	-0.181985
C	4.264222	0.633072	-1.889724
C	5.173773	-1.854601	-1.059208
C	5.006281	-0.162481	-2.751422
C	5.457229	-1.410215	-2.344164
H	-3.124664	1.364403	-2.358193
H	-2.237907	-0.857565	-2.027359
H	-4.142756	1.881266	0.451927
H	-4.945027	-0.133956	0.697650
H	-6.197032	0.030528	-0.520086
H	-5.477920	-1.543870	-0.205111
H	-5.014377	-1.754249	-2.720913
H	-4.044843	-0.521369	-3.528822
H	-5.685119	-0.147832	-3.002154
H	-1.499042	2.425608	2.178015
H	-2.998611	3.336418	1.992640
H	-1.447103	4.083786	1.590707
H	-0.179844	3.242085	-0.545594
H	-0.902607	1.969538	-1.530287
H	-0.252535	1.597486	0.066649
H	-1.137387	-2.220339	1.995352
H	1.598088	-0.974267	-0.265807
H	-0.477823	-0.533675	3.460498
H	1.022259	1.339923	4.065295
H	2.825202	2.034417	2.529015
H	4.241739	-1.417411	0.821412
H	3.906974	1.605077	-2.205255
H	5.527682	-2.822301	-0.728831
H	5.222522	0.195273	-3.749568
H	6.030093	-2.030184	-3.020558

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	C9	1.426708
O1	C10	1.431099
O2	C13	1.347564
O2	C16	1.424947
O3	C13	1.206807
O4	C21	1.367072
O4	C24	1.374578
N5	C18	1.149956
C6	C9	1.495782
C6	H30	1.085230
C6	C8	1.525142
C6	C7	1.487007
C7	C8	1.523204
C7	C12	1.510615
C7	C11	1.508216
C8	C13	1.465950
C8	H31	1.083087
C9	C10	1.464033
C9	H32	1.088529
C10	C14	1.504146
C10	C15	1.504013
C11	H33	1.085967
C11	H35	1.091051
C11	H34	1.091411
C12	H38	1.091486
C12	H36	1.091211
C12	H37	1.090288
C14	H41	1.091565
C14	H39	1.091103
C14	H40	1.090166
C15	H43	1.089119
C15	H42	1.091855
C15	H44	1.090909
C16	C17	1.509761
C16	C18	1.463184
C16	H45	1.094195
C17	C19	1.390624
C17	C20	1.386578
C19	H46	1.084007
C19	C21	1.386829
C20	H47	1.082094
C20	C22	1.387979
C21	C23	1.389702
C22	C23	1.384518
C22	H48	1.081643
C23	H49	1.082425
C24	C26	1.386922
C24	C25	1.389529
C25	C27	1.387266
C25	H50	1.082780
C26	C28	1.387833
C26	H51	1.082580
C27	C29	1.388862
C27	H52	1.082055
C28	H53	1.082148
C28	C29	1.387823
C29	H54	1.081686

Solvation input


CPCM Dielectric	-0.04036085Eh
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	-1285.31831976	Eh
Nuclear Repulsion	2767.93268499	Eh
Electronic Energy	-4053.25100475	Eh
One Electron Energy	-7249.96921795	Eh
Two Electron Energy	3196.71821319	Eh
Potential Energy	-2564.98564517	Eh
Kinetic Energy	1279.66732541	Eh
Virial Ratio	2.00441599
Dispersion correction	-0.031132675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.16426	17.80093	-0.36333
y	9.77031	-9.69551	0.07480
z	-6.04923	6.06281	0.01358
μ [Debye]			0.94351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31831976	Eh
Final Single Point Energy	-1285.34945244
CPCM Dielectric	-0.04036085	Eh
Nuclear Repulsion	2767.93268499	Eh
Dispersion correction	-0.031132675	Eh

Report data

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