Allethrin_CONF313_octanol

Title:	Allethrin_CONF313_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453358
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF313_octanol
O	0.009268	-0.252877	0.936148
O	-0.316059	-2.455935	1.159127
O	3.972701	2.122744	0.864340
C	-2.938720	-0.010065	1.812254
C	-2.760480	0.219176	0.346884
C	-2.203576	-1.050113	0.982813
C	-2.197570	0.878428	2.782181
C	-4.281121	-0.452647	2.346206
C	-3.861548	0.129683	-0.635793
C	-0.758451	-1.335978	1.044570
C	-3.769971	0.436875	-1.934026
C	1.433000	-0.382745	0.935061
C	-4.963705	0.340646	-2.835392
C	-2.512222	0.894812	-2.608086
C	2.073660	0.814628	1.621243
C	1.965322	-0.352352	-0.476871
C	2.924392	0.574833	-0.625500
C	3.119346	1.290648	0.640645
C	1.486042	-1.318400	-1.494092
C	3.759055	0.845467	-1.829513
C	4.942243	-0.066615	-1.981965
C	5.246064	-1.105610	-1.214214
H	-2.000117	0.955093	0.110683
H	-2.773768	-1.955219	0.805410
H	-2.843002	1.706415	3.083161
H	-1.926597	0.331678	3.687828
H	-1.291184	1.313963	2.367727
H	-4.954662	0.400371	2.452073
H	-4.772323	-1.189059	1.711107
H	-4.163821	-0.904346	3.333163
H	-4.823139	-0.212745	-0.265632
H	1.722159	-1.318478	1.419113
H	-5.861036	0.027617	-2.301382
H	-5.175144	1.301982	-3.311821
H	-4.788345	-0.371407	-3.646509
H	-2.314225	0.289554	-3.496253
H	-2.609761	1.926588	-2.956976
H	-1.629159	0.841043	-1.973737
H	2.515281	0.574533	2.588595
H	1.348968	1.616895	1.782492
H	0.410167	-1.221436	-1.658879
H	1.662497	-2.343150	-1.159456
H	1.983431	-1.185150	-2.452922
H	3.151157	0.778871	-2.737021
H	4.118522	1.878315	-1.803274
H	5.589361	0.171172	-2.821040
H	6.124025	-1.705511	-1.417394
H	4.648522	-1.399330	-0.359444

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	1.332012
O1	C12	1.429643
O2	C10	1.209602
O3	C18	1.212699
C4	C6	1.519904
C4	C8	1.510968
C4	C5	1.493864
C4	C7	1.509795
C5	C9	1.478517
C5	C6	1.525006
C5	H23	1.084212
C6	C10	1.474422
C6	H24	1.084347
C7	H26	1.092043
C7	H27	1.087657
C7	H25	1.092124
C8	H30	1.091730
C8	H29	1.089464
C8	H28	1.092019
C9	H31	1.085787
C9	C11	1.337222
C11	C13	1.498907
C11	C14	1.498665
C12	H32	1.092481
C12	C16	1.509252
C12	C15	1.521510
C13	H34	1.093553
C13	H33	1.090118
C13	H35	1.093472
C14	H37	1.093526
C14	H38	1.088618
C14	H36	1.092877
C15	H39	1.090158
C15	H40	1.093075
C15	C18	1.510505
C16	C19	1.482463
C16	C17	1.342229
C17	C18	1.467488
C17	C20	1.489816
C19	H42	1.092351
C19	H43	1.088350
C19	H41	1.092732
C20	H45	1.093929
C20	H44	1.094324
C20	C21	1.501689
C21	H46	1.085979
C21	C22	1.327124
C22	H47	1.082580
C22	H48	1.083494

Solvation input


CPCM Dielectric	-0.03075339Eh
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	-965.42635502	Eh
Nuclear Repulsion	1830.86536955	Eh
Electronic Energy	-2796.29172457	Eh
One Electron Energy	-4947.41698920	Eh
Two Electron Energy	2151.12526463	Eh
Potential Energy	-1926.41391034	Eh
Kinetic Energy	960.98755533	Eh
Virial Ratio	2.00461900
Dispersion correction	-0.024046230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.46377	15.73512	-1.72864
y	0.67276	-0.73226	-0.05950
z	-8.47880	7.53950	-0.93931
μ [Debye]			5.00292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42635502	Eh
Final Single Point Energy	-965.45040125
CPCM Dielectric	-0.03075339	Eh
Nuclear Repulsion	1830.86536955	Eh
Dispersion correction	-0.024046230	Eh

Report data

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