Prallethrin_RS_CONF103_octanol

Title:	Prallethrin_RS_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409750
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_CONF103_octanol
O	-0.599733	0.069054	1.102338
O	-1.571346	-0.917282	2.847821
O	3.039140	-2.072744	0.113563
C	-3.279219	0.356353	-0.206858
C	-2.800514	-1.006552	-0.589626
C	-2.844853	-0.609795	0.883237
C	-2.489128	1.599164	-0.542785
C	-4.771554	0.592111	-0.257007
C	-1.515514	-1.291100	-1.282320
C	-1.632829	-0.498434	1.714298
C	-1.210195	-0.932996	-2.531414
C	0.678087	0.052255	1.749094
C	0.106171	-1.308469	-3.142611
C	-2.119899	-0.144933	-3.421228
C	1.340111	-1.318854	1.677333
C	1.551457	0.947927	0.903938
C	2.495511	0.250790	0.257273
C	2.389197	-1.173923	0.601065
C	1.299743	2.406834	0.854419
C	3.522985	0.766203	-0.706373
C	4.410976	1.753189	-0.105287
C	5.125306	2.575514	0.402556
H	-3.593661	-1.709515	-0.836746
H	-3.655849	-1.050070	1.451598
H	-1.447392	1.409232	-0.783607
H	-2.938243	2.082775	-1.412430
H	-2.526451	2.320064	0.276588
H	-5.066481	1.385571	0.433042
H	-5.077768	0.895823	-1.260559
H	-5.338145	-0.302593	0.005296
H	-0.794761	-1.897412	-0.741010
H	0.586429	0.432508	2.769108
H	0.653897	-2.138652	1.463155
H	1.840854	-1.559143	2.618391
H	0.650777	-0.419367	-3.472428
H	0.745932	-1.852001	-2.446710
H	-0.031823	-1.930690	-4.030677
H	-1.669664	0.813472	-3.692379
H	-2.288875	-0.678765	-4.360485
H	-3.092944	0.053116	-2.975574
H	1.593984	2.865720	1.802094
H	0.238078	2.620346	0.722670
H	1.850198	2.902246	0.057458
H	4.117190	-0.069125	-1.085028
H	3.033471	1.207635	-1.579366
H	5.765380	3.302614	0.849606

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	1.328091
O1	C12	1.432271
O2	C10	1.209995
O3	C18	1.211595
C4	C7	1.510520
C4	C8	1.511675
C4	C5	1.494383
C4	C6	1.520008
C5	C6	1.526010
C5	C9	1.487285
C5	H23	1.088259
C6	C10	1.473793
C6	H24	1.083785
C7	H27	1.091999
C7	H26	1.091726
C7	H25	1.085948
C8	H28	1.092121
C8	H29	1.092302
C8	H30	1.091019
C9	C11	1.334801
C9	H31	1.086331
C11	C14	1.496788
C11	C13	1.499120
C12	H32	1.092439
C12	C15	1.524259
C12	C16	1.509732
C13	H37	1.093098
C13	H36	1.090412
C13	H35	1.093562
C14	H38	1.093057
C14	H40	1.088415
C14	H39	1.093496
C15	C18	1.509947
C15	H34	1.092736
C15	H33	1.090335
C16	C19	1.481291
C16	C17	1.339930
C17	C18	1.469457
C17	C20	1.499989
C19	H42	1.090907
C19	H41	1.093271
C19	H43	1.087925
C20	C21	1.457386
C20	H45	1.093893
C20	H44	1.092809
C21	C22	1.201828
C22	H46	1.066875

Solvation input


CPCM Dielectric	-0.03238738Eh
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	-964.16534558	Eh
Nuclear Repulsion	1864.80314158	Eh
Electronic Energy	-2828.96848717	Eh
One Electron Energy	-5014.05204560	Eh
Two Electron Energy	2185.08355844	Eh
Potential Energy	-1923.93572731	Eh
Kinetic Energy	959.77038172	Eh
Virial Ratio	2.00457918
Dispersion correction	-0.026171553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.44509	14.28843	-1.15666
y	8.23612	-6.22220	2.01391
z	-15.44317	14.52600	-0.91717
μ [Debye]			6.34682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16534558	Eh
Final Single Point Energy	-964.19151714
CPCM Dielectric	-0.03238738	Eh
Nuclear Repulsion	1864.80314158	Eh
Dispersion correction	-0.026171553	Eh

Report data

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