Empenthrin-EZ_CONF186_octanol

Title:	Empenthrin-EZ_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459141
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF186_octanol
O	-0.922739	-0.272983	-0.188461
O	0.146366	-0.269496	1.783914
C	2.196780	1.445634	0.101480
C	2.725560	0.058898	0.310825
C	1.323980	0.247355	-0.236140
C	1.896095	2.287941	1.316664
C	2.673722	2.263436	-1.074611
C	3.749619	-0.550956	-0.559223
C	0.157728	-0.121673	0.586025
C	4.808852	-1.264712	-0.163379
C	5.156682	-1.564041	1.262979
C	5.757183	-1.847557	-1.168325
C	-2.186784	-0.622258	0.406815
C	-3.166553	0.480855	0.073788
C	-2.540166	-1.951969	-0.075050
C	-2.763353	1.809504	0.641669
C	-4.265787	0.247189	-0.642719
C	-5.332244	1.223446	-1.021176
C	-2.819177	-3.055895	-0.454719
C	-6.681036	0.850576	-0.411437
H	2.750981	-0.245061	1.351470
H	1.196060	0.067661	-1.298099
H	2.760909	2.912011	1.550927
H	1.051496	2.955879	1.132429
H	1.672821	1.700394	2.204347
H	1.955956	3.053562	-1.303886
H	3.628551	2.741425	-0.845825
H	2.807753	1.673003	-1.980121
H	3.609997	-0.411878	-1.627459
H	5.091003	-2.637774	1.458942
H	6.190468	-1.277521	1.472012
H	4.524441	-1.057569	1.989273
H	5.455210	-1.635953	-2.194205
H	6.768930	-1.457273	-1.027848
H	5.828214	-2.933034	-1.056723
H	-2.075109	-0.670504	1.494757
H	-1.938102	2.255439	0.081405
H	-3.580293	2.527874	0.638462
H	-2.424371	1.706060	1.675127
H	-4.444203	-0.766107	-0.992662
H	-5.426094	1.223638	-2.111600
H	-5.068797	2.243175	-0.738750
H	-3.067467	-4.035714	-0.797463
H	-6.983686	-0.158067	-0.698181
H	-6.645776	0.887931	0.678228
H	-7.462474	1.535498	-0.743317

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	1.337958
O1	C13	1.440193
O2	C9	1.207029
C3	C4	1.498823
C3	C6	1.508829
C3	C7	1.509789
C3	C5	1.520408
C4	H21	1.084426
C4	C5	1.516283
C4	C8	1.475670
C5	H22	1.084625
C5	C9	1.473866
C6	H25	1.087678
C6	H23	1.091900
C6	H24	1.092443
C7	H27	1.092023
C7	H28	1.089277
C7	H26	1.091812
C8	C10	1.337204
C8	H29	1.086262
C10	C11	1.498359
C10	C12	1.499652
C11	H30	1.093443
C11	H31	1.092933
C11	H32	1.088001
C12	H34	1.093475
C12	H35	1.093508
C12	H33	1.090135
C13	C14	1.512519
C13	H36	1.094722
C13	C15	1.457808
C14	C16	1.500122
C14	C17	1.332778
C15	C19	1.200270
C16	H37	1.092608
C16	H39	1.092541
C16	H38	1.087868
C17	H40	1.086766
C17	C18	1.494536
C18	H41	1.094455
C18	H42	1.090420
C18	C20	1.526451
C19	H43	1.067318
C20	H46	1.090829
C20	H45	1.090875
C20	H44	1.091412

Solvation input


CPCM Dielectric	-0.02099735Eh
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	-852.01191800	Eh
Nuclear Repulsion	1516.15511713	Eh
Electronic Energy	-2368.16703513	Eh
One Electron Energy	-4165.73470323	Eh
Two Electron Energy	1797.56766810	Eh
Potential Energy	-1699.97782362	Eh
Kinetic Energy	847.96590562	Eh
Virial Ratio	2.00477143
Dispersion correction	-0.019439607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.59570	-5.58324	0.01246
y	9.48494	-8.94963	0.53532
z	-2.49819	1.67511	-0.82308
μ [Debye]			2.49586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.011918	Eh
Final Single Point Energy	-852.03135761
CPCM Dielectric	-0.02099735	Eh
Nuclear Repulsion	1516.15511713	Eh
Dispersion correction	-0.019439607	Eh

Report data

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