Empenthrin-EZ_CONF291_octanol

Title:	Empenthrin-EZ_CONF291_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420021
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF291_octanol
O	-0.677080	-0.979274	0.338318
O	-0.477885	0.168354	2.246789
C	2.232047	-1.871824	0.869051
C	2.156659	-0.805082	-0.167972
C	1.487899	-0.582572	1.181608
C	1.487866	-3.166601	0.648170
C	3.516219	-2.060290	1.641969
C	3.310663	0.037210	-0.569351
C	0.030299	-0.427446	1.325972
C	3.192321	1.222841	-1.173675
C	1.866287	1.854183	-1.476189
C	4.392787	2.002580	-1.613532
C	-2.088947	-0.704517	0.281750
C	-2.322545	0.602563	-0.439304
C	-2.692601	-1.830985	-0.423444
C	-1.935174	0.632412	-1.888775
C	-2.841207	1.622189	0.246904
C	-3.167931	2.989293	-0.259189
C	-3.227165	-2.736254	-1.002554
C	-4.624229	3.355873	0.012626
H	1.454026	-1.015802	-0.969362
H	2.016403	0.075107	1.862745
H	2.158920	-3.899266	0.194809
H	1.138742	-3.586492	1.593636
H	0.630219	-3.065739	-0.012956
H	4.210903	-2.694171	1.086708
H	4.023331	-1.119610	1.856924
H	3.317615	-2.550011	2.597207
H	4.306306	-0.357345	-0.387795
H	1.614346	1.746059	-2.535118
H	1.046953	1.427562	-0.899075
H	1.891342	2.927000	-1.273410
H	4.424547	2.981616	-1.128358
H	5.325970	1.485086	-1.390858
H	4.363586	2.194025	-2.689659
H	-2.504908	-0.660655	1.291693
H	-2.723978	0.215144	-2.519593
H	-1.734821	1.641781	-2.242187
H	-1.037394	0.042453	-2.078987
H	-3.076403	1.458860	1.296213
H	-2.958950	3.082739	-1.324935
H	-2.522843	3.714278	0.247398
H	-3.702199	-3.544623	-1.512319
H	-4.851607	3.318000	1.079219
H	-4.842169	4.366469	-0.334333
H	-5.307523	2.674285	-0.495850

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	C9	1.334301
O1	C13	1.439465
O2	C9	1.208773
C3	C4	1.489644
C3	C6	1.509649
C3	C5	1.521058
C3	C7	1.510635
C4	H21	1.086426
C4	C5	1.522536
C4	C8	1.484010
C5	H22	1.084346
C5	C9	1.472923
C6	H23	1.092084
C6	H24	1.091834
C6	H25	1.087575
C7	H26	1.092111
C7	H28	1.091673
C7	H27	1.090067
C8	H29	1.086251
C8	C10	1.336014
C10	C11	1.499491
C10	C12	1.497527
C11	H31	1.089208
C11	H32	1.092100
C11	H30	1.093844
C12	H35	1.093414
C12	H34	1.090052
C12	H33	1.093121
C13	C14	1.510942
C13	H36	1.093130
C13	C15	1.459667
C14	C16	1.500638
C14	C17	1.333990
C15	C19	1.200266
C16	H38	1.088057
C16	H37	1.092820
C16	H39	1.090982
C17	C18	1.493938
C17	H40	1.087678
C18	C20	1.526128
C18	H42	1.094702
C18	H41	1.090055
C19	H43	1.067229
C20	H44	1.091218
C20	H45	1.090497
C20	H46	1.090872

Solvation input


CPCM Dielectric	-0.02105038Eh
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	-852.00824811	Eh
Nuclear Repulsion	1581.50401994	Eh
Electronic Energy	-2433.51226805	Eh
One Electron Energy	-4296.34003142	Eh
Two Electron Energy	1862.82776337	Eh
Potential Energy	-1699.98424938	Eh
Kinetic Energy	847.97600127	Eh
Virial Ratio	2.00475514
Dispersion correction	-0.022272120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.45203	-6.12717	0.32485
y	10.21147	-10.18763	0.02384
z	-8.01491	6.77454	-1.24037
μ [Debye]			3.25968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00824811	Eh
Final Single Point Energy	-852.03052023
CPCM Dielectric	-0.02105038	Eh
Nuclear Repulsion	1581.50401994	Eh
Dispersion correction	-0.022272120	Eh

Report data

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