Prallethrin_RS_CONF49_octanol

Title:	Prallethrin_RS_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445696
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF49_octanol
O	-0.665730	0.118896	0.879949
O	-1.580883	-1.215138	2.409430
O	3.254409	-1.947432	-0.068701
C	-3.488423	0.776775	-0.063367
C	-2.965106	-0.342266	-0.896187
C	-2.937807	-0.455444	0.634148
C	-2.780772	2.107913	-0.006653
C	-4.990773	0.916945	0.029279
C	-1.733601	-0.224154	-1.715477
C	-1.685990	-0.550460	1.402806
C	-1.014686	-1.256764	-2.161491
C	0.627587	-0.052566	1.462550
C	0.198063	-1.049741	-3.015725
C	-1.344524	-2.682460	-1.839874
C	1.242771	-1.421394	1.186112
C	1.521949	0.931576	0.755815
C	2.547431	0.324115	0.144025
C	2.469014	-1.126422	0.352334
C	1.212940	2.382812	0.767554
C	3.637068	0.963135	-0.665056
C	4.537996	1.776604	0.142820
C	5.270182	2.457583	0.809506
H	-3.726651	-0.987432	-1.326448
H	-3.694300	-1.106269	1.057132
H	-2.952346	2.593263	0.956214
H	-1.707184	2.052271	-0.159977
H	-3.184821	2.766056	-0.778753
H	-5.370580	1.523074	-0.795866
H	-5.494114	-0.050053	-0.012510
H	-5.283481	1.403929	0.961755
H	-1.417164	0.777741	-1.989599
H	0.584008	0.172966	2.531872
H	0.573211	-2.086387	0.635966
H	1.530423	-1.940974	2.101181
H	1.093117	-1.441514	-2.523615
H	0.111275	-1.585263	-3.965417
H	0.370305	0.003425	-3.238787
H	-0.440966	-3.248808	-1.602914
H	-2.030968	-2.782801	-1.000061
H	-1.801636	-3.181598	-2.699801
H	2.115500	2.991900	0.724619
H	0.647982	2.665450	1.655770
H	0.603907	2.646962	-0.101399
H	4.214369	0.188390	-1.175693
H	3.202233	1.586712	-1.451485
H	5.924662	3.056693	1.402044

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	C10	1.327534
O1	C12	1.428808
O2	C10	1.210841
O3	C18	1.211682
C4	C8	1.511716
C4	C7	1.508614
C4	C6	1.519233
C4	C5	1.489867
C5	C9	1.483843
C5	C6	1.534757
C5	H23	1.086883
C6	C10	1.472042
C6	H24	1.083868
C7	H25	1.091840
C7	H27	1.092038
C7	H26	1.085908
C8	H29	1.090955
C8	H30	1.091945
C8	H28	1.092021
C9	H31	1.085849
C9	C11	1.334935
C11	C14	1.498279
C11	C13	1.497776
C12	C15	1.525962
C12	H32	1.093715
C12	C16	1.505953
C13	H36	1.093723
C13	H35	1.093974
C13	H37	1.090221
C14	H39	1.089293
C14	H38	1.092391
C14	H40	1.094333
C15	C18	1.511908
C15	H34	1.090898
C15	H33	1.092331
C16	C17	1.339742
C16	C19	1.483816
C17	C20	1.500089
C17	C18	1.467515
C19	H42	1.089949
C19	H41	1.089700
C19	H43	1.093515
C20	H45	1.093801
C20	C21	1.458104
C20	H44	1.092820
C21	C22	1.201790
C22	H46	1.066948

Solvation input


CPCM Dielectric	-0.03274786Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.16621636	Eh
Nuclear Repulsion	1871.21816834	Eh
Electronic Energy	-2835.38438470	Eh
One Electron Energy	-5026.83333564	Eh
Two Electron Energy	2191.44895094	Eh
Potential Energy	-1923.94190610	Eh
Kinetic Energy	959.77568974	Eh
Virial Ratio	2.00457453
Dispersion correction	-0.026547437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.40214	14.00349	-1.39865
y	5.66694	-3.69957	1.96736
z	-10.71859	9.97382	-0.74477
μ [Debye]			6.42096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16621636	Eh
Final Single Point Energy	-964.1927638
CPCM Dielectric	-0.03274786	Eh
Nuclear Repulsion	1871.21816834	Eh
Dispersion correction	-0.026547437	Eh

Report data

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