Cyphenothrin_RR_CONF84_water

Title:	Cyphenothrin_RR_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413437
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_CONF84_water
O	-0.704186	0.948248	1.294264
O	-0.797545	2.142945	-0.592664
O	-1.846906	-3.503663	-1.003340
N	-2.811652	0.085863	3.681595
C	2.229515	1.325521	-0.803259
C	2.148152	2.705233	-0.252568
C	1.324039	1.605407	0.392555
C	1.636779	1.043160	-2.161897
C	3.437175	0.476511	-0.487327
C	3.270484	3.327406	0.496919
C	-0.136101	1.617947	0.269835
C	3.144279	4.079758	1.592846
C	1.830514	4.384926	2.243069
C	4.339442	4.681834	2.265580
C	-2.118235	0.842743	1.278022
C	-2.624616	-0.162195	0.268274
C	-2.485928	0.416344	2.629179
C	-1.953254	-1.365613	0.097032
C	-3.779740	0.114711	-0.448589
C	-2.447086	-2.286832	-0.815889
C	-4.272270	-0.827948	-1.339276
C	-3.605940	-2.027086	-1.534619
C	-0.473761	-3.562043	-1.068112
C	0.163428	-4.563332	-0.351379
C	0.249476	-2.685068	-1.866483
C	1.543782	-4.687153	-0.437000
C	1.628674	-2.816920	-1.937341
C	2.281744	-3.813929	-1.223856
H	1.558750	3.391810	-0.856577
H	1.691233	1.226088	1.338949
H	1.171965	0.057175	-2.196430
H	0.894683	1.777583	-2.466211
H	2.430680	1.057335	-2.910848
H	3.184782	-0.583834	-0.549383
H	4.237556	0.667635	-1.204771
H	3.830909	0.664976	0.511242
H	4.265967	3.167708	0.091249
H	1.706907	5.463915	2.363022
H	0.973144	4.013376	1.685527
H	1.789912	3.958007	3.248723
H	5.270642	4.420655	1.763388
H	4.263941	5.771633	2.294213
H	4.410160	4.350471	3.304810
H	-2.590697	1.815927	1.106227
H	-1.061630	-1.588424	0.671300
H	-4.292223	1.058253	-0.310578
H	-5.172993	-0.620374	-1.901064
H	-3.980559	-2.758887	-2.238700
H	-0.414288	-5.239501	0.265848
H	-0.252441	-1.910408	-2.433330
H	2.042318	-5.467320	0.122950
H	2.193824	-2.136028	-2.560622
H	3.357536	-3.909637	-1.284390

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	1.418073
O1	C11	1.349323
O2	C11	1.207077
O3	C23	1.375911
O3	C20	1.369683
N4	C17	1.150171
C5	C7	1.525842
C5	C6	1.487779
C5	C9	1.509660
C5	C8	1.508960
C6	C7	1.518211
C6	C10	1.486089
C6	H29	1.087938
C7	H30	1.083686
C7	C11	1.465342
C8	H33	1.091516
C8	H32	1.087516
C8	H31	1.090601
C9	H35	1.091725
C9	H34	1.091735
C9	H36	1.089810
C10	H37	1.086765
C10	C12	1.335297
C12	C13	1.497296
C12	C14	1.497825
C13	H38	1.092650
C13	H40	1.093274
C13	H39	1.088111
C14	H42	1.092786
C14	H43	1.093070
C14	H41	1.089745
C15	C16	1.511924
C15	H44	1.095363
C15	C17	1.463776
C16	C19	1.387401
C16	C18	1.388620
C18	H45	1.083707
C18	C20	1.387782
C19	H46	1.082570
C19	C21	1.387269
C20	C22	1.388158
C21	C22	1.385672
C21	H47	1.081663
C22	H48	1.082406
C23	C24	1.386469
C23	C25	1.389084
C24	H49	1.082557
C24	C26	1.388539
C25	H50	1.083206
C25	C27	1.387297
C26	H51	1.082009
C26	C28	1.387894
C27	C28	1.389096
C27	H52	1.082353
C28	H53	1.081736

Solvation input


CPCM Dielectric	-0.03550905Eh
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	-1210.09212670	Eh
Nuclear Repulsion	2552.55271464	Eh
Electronic Energy	-3762.64484134	Eh
One Electron Energy	-6716.31127300	Eh
Two Electron Energy	2953.66643166	Eh
Potential Energy	-2414.79117011	Eh
Kinetic Energy	1204.69904341	Eh
Virial Ratio	2.00447671
Dispersion correction	-0.028585865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.31986	-27.75633	1.56353
y	18.28729	-17.74397	0.54332
z	-2.38584	1.24694	-1.13890
μ [Debye]			5.10701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0921267	Eh
Final Single Point Energy	-1210.12071256
CPCM Dielectric	-0.03550905	Eh
Nuclear Repulsion	2552.55271464	Eh
Dispersion correction	-0.028585865	Eh

Report data

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