Prallethrin_RS_CONF20_octanol

Title:	Prallethrin_RS_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405602
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_CONF20_octanol
O	0.021235	-0.660498	1.025195
O	-1.307504	1.138498	0.963532
O	4.143323	-1.308807	2.922199
C	-3.513456	-0.842260	0.020241
C	-2.816190	-0.492876	-1.256739
C	-2.001417	-0.936576	-0.035836
C	-4.214875	0.215992	0.834827
C	-4.219871	-2.177145	0.065845
C	-2.749131	0.874542	-1.803918
C	-1.104596	-0.020144	0.688469
C	-2.899290	1.209166	-3.091431
C	1.034586	0.026193	1.762816
C	-2.806605	2.643559	-3.519570
C	-3.164122	0.252258	-4.214139
C	1.754083	-0.954369	2.679385
C	2.103911	0.556924	0.837114
C	3.321608	0.129731	1.201961
C	3.216201	-0.782953	2.345534
C	1.763555	1.457748	-0.289268
C	4.642054	0.469005	0.578853
C	4.940368	-0.379350	-0.568503
C	5.182851	-1.075814	-1.517500
H	-2.849485	-1.276213	-2.005157
H	-1.609065	-1.943841	-0.110670
H	-4.210720	-0.047456	1.894386
H	-3.790719	1.210911	0.740087
H	-5.258378	0.276078	0.519142
H	-5.237215	-2.087303	-0.320702
H	-3.705270	-2.932345	-0.529942
H	-4.285401	-2.550188	1.090141
H	-2.567821	1.680890	-1.103370
H	0.592473	0.850618	2.327131
H	1.456623	-1.985557	2.474942
H	1.570959	-0.766985	3.737918
H	-3.741382	2.979808	-3.976737
H	-2.580346	3.310183	-2.687288
H	-2.029566	2.776463	-4.277534
H	-2.349130	0.279273	-4.942572
H	-3.290996	-0.781874	-3.900641
H	-4.067916	0.542410	-4.756284
H	2.647349	1.809770	-0.817946
H	1.204895	2.325963	0.065166
H	1.126678	0.947682	-1.016050
H	4.659103	1.515245	0.264980
H	5.436188	0.359700	1.321864
H	5.386286	-1.698555	-2.359338

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	C12	1.429164
O1	C10	1.338257
O2	C10	1.208008
O3	C18	1.211866
C4	C6	1.516015
C4	C7	1.508455
C4	C8	1.510967
C4	C5	1.496304
C5	C6	1.533404
C5	H23	1.083907
C5	C9	1.474359
C6	H24	1.083570
C6	C10	1.472669
C7	H25	1.091828
C7	H26	1.085702
C7	H27	1.091863
C8	H30	1.092079
C8	H28	1.092007
C8	H29	1.090919
C9	C11	1.338735
C9	H31	1.083438
C11	C14	1.498760
C11	C13	1.499792
C12	C15	1.522917
C12	C16	1.510647
C12	H32	1.092516
C13	H37	1.093601
C13	H35	1.093560
C13	H36	1.090080
C14	H40	1.093139
C14	H38	1.093415
C14	H39	1.088029
C15	C18	1.509513
C15	H34	1.090477
C15	H33	1.092533
C16	C17	1.341042
C16	C19	1.481912
C17	C20	1.498982
C17	C18	1.466923
C19	H41	1.088353
C19	H42	1.091568
C19	H43	1.092699
C20	H45	1.093006
C20	H44	1.092440
C20	C21	1.457780
C21	C22	1.201855
C22	H46	1.066716

Solvation input


CPCM Dielectric	-0.03160606Eh
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	-964.17129884	Eh
Nuclear Repulsion	1762.84357949	Eh
Electronic Energy	-2727.01487833	Eh
One Electron Energy	-4810.56616117	Eh
Two Electron Energy	2083.55128284	Eh
Potential Energy	-1923.93068619	Eh
Kinetic Energy	959.75938735	Eh
Virial Ratio	2.00459689
Dispersion correction	-0.021294284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.72208	24.05380	-1.66828
y	4.96464	-4.63166	0.33298
z	-16.90595	15.60309	-1.30286
μ [Debye]			5.44651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17129884	Eh
Final Single Point Energy	-964.19259312
CPCM Dielectric	-0.03160606	Eh
Nuclear Repulsion	1762.84357949	Eh
Dispersion correction	-0.021294284	Eh

Report data

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