Prallethrin_RS_CONF75_octanol

Title:	Prallethrin_RS_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445683
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_CONF75_octanol
O	-0.569179	-0.542086	1.732890
O	-0.157086	0.370477	-0.263532
O	3.726500	-1.763704	0.166887
C	-3.189946	1.087013	-0.275981
C	-3.086940	-0.262073	-0.894963
C	-2.415410	0.004470	0.456657
C	-2.485650	2.272363	-0.887757
C	-4.509724	1.455942	0.360746
C	-2.319912	-0.510541	-2.141161
C	-0.949510	-0.010647	0.562868
C	-1.761432	-1.674091	-2.482728
C	0.818935	-0.752564	1.981987
C	-1.065275	-1.848392	-3.797668
C	-1.772670	-2.883983	-1.600978
C	1.491729	-1.813712	1.115471
C	1.681722	0.474830	1.837389
C	2.826075	0.194180	1.197087
C	2.821169	-1.196743	0.742012
C	1.276582	1.782427	2.406212
C	3.952037	1.141206	0.910310
C	3.559722	2.160053	-0.056595
C	3.205899	2.991037	-0.849722
H	-3.968408	-0.887815	-0.779422
H	-2.922111	-0.424505	1.313152
H	-1.559136	2.026218	-1.398333
H	-3.144062	2.750811	-1.615880
H	-2.253510	3.014980	-0.121666
H	-4.374598	2.204013	1.144510
H	-5.188110	1.876019	-0.384953
H	-5.004693	0.592326	0.806979
H	-2.252569	0.315524	-2.843347
H	0.834515	-1.056291	3.031540
H	0.930192	-2.033068	0.204452
H	1.634588	-2.760087	1.637993
H	-0.014062	-2.111472	-3.652503
H	-1.510187	-2.664173	-4.373899
H	-1.105106	-0.946152	-4.408003
H	-2.159929	-2.686351	-0.602429
H	-2.379947	-3.680497	-2.040645
H	-0.764663	-3.293590	-1.494930
H	0.728646	2.365951	1.661613
H	2.139721	2.376574	2.706835
H	0.621958	1.661927	3.269445
H	4.284178	1.630899	1.830224
H	4.814401	0.589622	0.528463
H	2.898695	3.726764	-1.558414

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	1.425907
O1	C10	1.340161
O2	C10	1.206701
O3	C18	1.213193
C4	C6	1.519396
C4	C8	1.511074
C4	C7	1.508429
C4	C5	1.487878
C5	H23	1.087147
C5	C9	1.484277
C5	C6	1.532604
C6	C10	1.469820
C6	H24	1.083674
C7	H25	1.086142
C7	H26	1.092054
C7	H27	1.091909
C8	H28	1.091859
C8	H30	1.090849
C8	H29	1.092126
C9	C11	1.335072
C9	H31	1.086271
C11	C13	1.498026
C11	C14	1.497147
C12	C16	1.507251
C12	C15	1.526282
C12	H32	1.092728
C13	H36	1.093384
C13	H37	1.090015
C13	H35	1.093313
C14	H40	1.093207
C14	H39	1.093859
C14	H38	1.089095
C15	H34	1.090442
C15	H33	1.092427
C15	C18	1.512459
C16	C19	1.482399
C16	C17	1.341005
C17	C18	1.463484
C17	C20	1.498963
C19	H41	1.093235
C19	H42	1.090135
C19	H43	1.090057
C20	C21	1.458378
C20	H45	1.092577
C20	H44	1.093782
C21	C22	1.201988
C22	H46	1.066730

Solvation input


CPCM Dielectric	-0.03523391Eh
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	-964.16677319	Eh
Nuclear Repulsion	1853.45268517	Eh
Electronic Energy	-2817.61945836	Eh
One Electron Energy	-4992.75442648	Eh
Two Electron Energy	2175.13496812	Eh
Potential Energy	-1923.93941285	Eh
Kinetic Energy	959.77263966	Eh
Virial Ratio	2.00457831
Dispersion correction	-0.024347113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.82928	16.66798	-2.16130
y	2.17347	-1.71407	0.45940
z	-6.82119	8.56619	1.74500
μ [Debye]			7.15653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16677319	Eh
Final Single Point Energy	-964.1911203
CPCM Dielectric	-0.03523391	Eh
Nuclear Repulsion	1853.45268517	Eh
Dispersion correction	-0.024347113	Eh

Report data

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