Cyphenothrin_RR_CONF600_water

Title:	Cyphenothrin_RR_CONF600_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458908
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_CONF600_water
O	-0.971863	2.002235	-0.541966
O	0.231446	1.275023	1.191217
O	-0.251321	-3.929528	-0.097489
N	-3.038596	0.481692	1.680084
C	1.417882	4.190579	1.193419
C	2.315454	3.321163	0.390446
C	0.817340	3.328801	0.090118
C	1.186966	3.859700	2.646982
C	1.381017	5.674088	0.913836
C	3.267126	3.848814	-0.618646
C	0.042397	2.114889	0.344817
C	3.754152	3.144252	-1.643811
C	3.367386	1.725559	-1.926804
C	4.739756	3.742052	-2.599755
C	-1.695559	0.785078	-0.544168
C	-0.844370	-0.407532	-0.931911
C	-2.412888	0.599200	0.721932
C	-0.960753	-1.624239	-0.276064
C	0.032875	-0.266310	-2.001968
C	-0.209472	-2.709680	-0.711869
C	0.800620	-1.349365	-2.400534
C	0.679303	-2.576823	-1.768605
C	-1.397586	-4.373057	0.518201
C	-1.244782	-5.019321	1.735841
C	-2.650018	-4.252901	-0.071512
C	-2.357964	-5.554423	2.368713
C	-3.755980	-4.778827	0.580862
C	-3.617441	-5.431324	1.798961
H	2.637615	2.418345	0.903123
H	0.518763	3.870543	-0.799412
H	0.186395	4.156984	2.965459
H	1.316422	2.804451	2.874862
H	1.902778	4.413107	3.257446
H	1.496008	5.907905	-0.144319
H	0.430640	6.097200	1.242917
H	2.176616	6.186059	1.458351
H	3.598508	4.875456	-0.493404
H	4.243947	1.073508	-1.892285
H	2.630865	1.330564	-1.229103
H	2.957606	1.633934	-2.936041
H	5.671676	3.171171	-2.608722
H	4.355801	3.720968	-3.622677
H	4.979540	4.775235	-2.349544
H	-2.465239	0.930129	-1.307348
H	-1.627760	-1.733171	0.570031
H	0.125956	0.676178	-2.525163
H	1.492297	-1.240947	-3.225194
H	1.269716	-3.425327	-2.089498
H	-0.261494	-5.109196	2.179577
H	-2.770491	-3.759946	-1.027933
H	-2.236626	-6.063412	3.315814
H	-4.732660	-4.682251	0.125092
H	-4.484634	-5.842393	2.298130

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	1.416055
O1	C11	1.351961
O2	C11	1.207273
O3	C23	1.374669
O3	C20	1.366471
N4	C17	1.150380
C5	C7	1.523347
C5	C9	1.510074
C5	C8	1.508525
C5	C6	1.485357
C6	C7	1.527940
C6	H29	1.087063
C6	C10	1.484036
C7	H30	1.083465
C7	C11	1.462529
C8	H33	1.091473
C8	H32	1.087308
C8	H31	1.091306
C9	H35	1.091116
C9	H34	1.089764
C9	H36	1.091599
C10	H37	1.086045
C10	C12	1.335876
C12	C13	1.497452
C12	C14	1.497534
C13	H38	1.093033
C13	H40	1.093103
C13	H39	1.088701
C14	H42	1.092811
C14	H43	1.089756
C14	H41	1.092914
C15	C16	1.515647
C15	H44	1.093568
C15	C17	1.467011
C16	C18	1.387104
C16	C19	1.390872
C18	H45	1.082886
C18	C20	1.390155
C19	H46	1.081980
C19	C21	1.386108
C20	C22	1.387178
C21	H47	1.081774
C21	C22	1.385895
C22	H48	1.082367
C23	C25	1.389527
C23	C24	1.386958
C24	H49	1.082513
C24	C26	1.387817
C25	C27	1.387567
C25	H50	1.082709
C26	H51	1.082032
C26	C28	1.387823
C27	C28	1.388780
C27	H52	1.082108
C28	H53	1.081744

Solvation input


CPCM Dielectric	-0.03850723Eh
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	-1210.09104443	Eh
Nuclear Repulsion	2492.83989628	Eh
Electronic Energy	-3702.93094071	Eh
One Electron Energy	-6597.87750798	Eh
Two Electron Energy	2894.94656727	Eh
Potential Energy	-2414.78228108	Eh
Kinetic Energy	1204.69123665	Eh
Virial Ratio	2.00448232
Dispersion correction	-0.026963256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.11709	-21.26861	0.84849
y	24.64887	-23.64519	1.00368
z	-4.78832	2.36670	-2.42162
μ [Debye]			7.00336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09104443	Eh
Final Single Point Energy	-1210.11800769
CPCM Dielectric	-0.03850723	Eh
Nuclear Repulsion	2492.83989628	Eh
Dispersion correction	-0.026963256	Eh

Report data

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