Prallethrin_RS_CONF104_octanol

Title:	Prallethrin_RS_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405607
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_CONF104_octanol
O	-0.606445	0.068953	1.102183
O	-1.570117	-0.919917	2.851256
O	3.056074	-2.090422	0.202902
C	-3.298429	0.324064	-0.194438
C	-2.775217	-1.014272	-0.604517
C	-2.837204	-0.651829	0.876378
C	-2.545755	1.599108	-0.492485
C	-4.797151	0.513397	-0.249527
C	-1.481488	-1.247551	-1.299275
C	-1.632445	-0.512478	1.713457
C	-1.175328	-0.840480	-2.532912
C	0.669911	0.074295	1.751957
C	0.152563	-1.168958	-3.147228
C	-2.093847	-0.040980	-3.403550
C	1.336979	-1.296430	1.724063
C	1.541698	0.945474	0.879679
C	2.485793	0.230325	0.253065
C	2.389710	-1.181558	0.647694
C	1.294653	2.403278	0.788661
C	3.507335	0.716888	-0.731300
C	4.410965	1.708285	-0.162045
C	5.143049	2.532926	0.315745
H	-3.546150	-1.735501	-0.868915
H	-3.635231	-1.128255	1.433771
H	-1.498740	1.446964	-0.736847
H	-3.008106	2.095516	-1.347507
H	-2.605356	2.293155	0.348433
H	-5.121356	1.284959	0.452015
H	-5.105996	0.824684	-1.249908
H	-5.336395	-0.403382	-0.006926
H	-0.752719	-1.858815	-0.774427
H	0.574075	0.484933	2.760016
H	0.655978	-2.125693	1.530725
H	1.832723	-1.506187	2.675063
H	0.031550	-1.750423	-4.065399
H	0.687952	-0.257453	-3.428194
H	0.792503	-1.737118	-2.470775
H	-2.253551	-0.552634	-4.356883
H	-3.070557	0.131884	-2.954967
H	-1.655700	0.930353	-3.648069
H	1.631747	2.891927	1.707363
H	0.229901	2.620908	0.692609
H	1.817620	2.866038	-0.046250
H	4.090419	-0.131633	-1.097824
H	3.011381	1.143730	-1.608037
H	5.796788	3.262190	0.739016

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	1.328305
O1	C12	1.432243
O2	C10	1.210156
O3	C18	1.211575
C4	C7	1.510327
C4	C8	1.511638
C4	C5	1.494342
C4	C6	1.520442
C5	C6	1.525863
C5	C9	1.486890
C5	H23	1.088308
C6	C10	1.473623
C6	H24	1.083751
C7	H27	1.091969
C7	H26	1.091445
C7	H25	1.085864
C8	H28	1.092052
C8	H29	1.092267
C8	H30	1.090928
C9	C11	1.334654
C9	H31	1.086376
C11	C14	1.496960
C11	C13	1.499525
C12	H32	1.092699
C12	C15	1.524679
C12	C16	1.509912
C13	H35	1.093519
C13	H37	1.090833
C13	H36	1.093812
C14	H40	1.093275
C14	H39	1.088610
C14	H38	1.093681
C15	C18	1.509970
C15	H34	1.092777
C15	H33	1.090330
C16	C19	1.481387
C16	C17	1.339925
C17	C18	1.469142
C17	C20	1.499755
C19	H42	1.091002
C19	H41	1.093811
C19	H43	1.088447
C20	C21	1.457212
C20	H45	1.093998
C20	H44	1.092847
C21	C22	1.201775
C22	H46	1.066939

Solvation input


CPCM Dielectric	-0.03254224Eh
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	-964.16526815	Eh
Nuclear Repulsion	1866.48351543	Eh
Electronic Energy	-2830.64878358	Eh
One Electron Energy	-5017.39195027	Eh
Two Electron Energy	2186.74316669	Eh
Potential Energy	-1923.93228631	Eh
Kinetic Energy	959.76701815	Eh
Virial Ratio	2.00458262
Dispersion correction	-0.026292027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.48727	14.30530	-1.18196
y	8.54026	-6.50448	2.03578
z	-15.52199	14.55088	-0.97110
μ [Debye]			6.47260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16526815	Eh
Final Single Point Energy	-964.19156018
CPCM Dielectric	-0.03254224	Eh
Nuclear Repulsion	1866.48351543	Eh
Dispersion correction	-0.026292027	Eh

Report data

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