Empenthrin-EZ_CONF124_octanol

Title:	Empenthrin-EZ_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420044
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_CONF124_octanol
O	-0.758287	-0.993347	-0.200867
O	-0.187831	0.431604	1.429359
C	1.756794	1.524132	-0.773437
C	2.516946	0.670366	0.180572
C	1.252949	0.120796	-0.455059
C	1.023919	2.737382	-0.254550
C	2.285542	1.708368	-2.175590
C	3.836285	0.075994	-0.159542
C	0.055678	-0.098905	0.371935
C	4.289360	-1.093093	0.300721
C	3.500909	-1.979955	1.213492
C	5.643789	-1.610190	-0.075534
C	-2.035816	-1.233516	0.417226
C	-3.035564	-0.198235	-0.045247
C	-2.423873	-2.584690	0.024345
C	-3.364197	-0.214994	-1.507004
C	-3.537394	0.646221	0.857552
C	-4.506418	1.759068	0.622482
C	-2.773767	-3.689524	-0.288199
C	-3.841195	3.124139	0.785060
H	2.388915	0.943689	1.225630
H	1.390975	-0.602508	-1.250776
H	0.764928	2.665715	0.799294
H	1.654201	3.621340	-0.372721
H	0.105014	2.916085	-0.817303
H	2.753901	0.807424	-2.571931
H	1.477561	1.985227	-2.855648
H	3.027164	2.509741	-2.204427
H	4.480797	0.657974	-0.812957
H	2.520265	-1.579250	1.464979
H	3.355221	-2.965994	0.764199
H	4.041576	-2.147414	2.149017
H	6.174846	-0.929967	-0.741570
H	6.264822	-1.769109	0.810079
H	5.566478	-2.579772	-0.574904
H	-1.938521	-1.202164	1.505887
H	-2.461195	-0.285140	-2.116677
H	-3.985071	-1.076844	-1.764632
H	-3.897992	0.678839	-1.822653
H	-3.197465	0.548544	1.885891
H	-5.319672	1.671636	1.348910
H	-4.968176	1.689073	-0.362891
H	-3.075872	-4.674775	-0.565853
H	-4.567233	3.929007	0.662765
H	-3.389998	3.233541	1.772648
H	-3.053466	3.268592	0.043923

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	C13	1.439375
O1	C9	1.338158
O2	C9	1.207842
C3	C5	1.524656
C3	C6	1.509412
C3	C4	1.488919
C3	C7	1.509818
C4	C5	1.517808
C4	H21	1.087770
C4	C8	1.486476
C5	H22	1.084152
C5	C9	1.471613
C6	H23	1.087566
C6	H24	1.092063
C6	H25	1.092251
C7	H26	1.090021
C7	H27	1.091771
C7	H28	1.092261
C8	C10	1.335621
C8	H29	1.086760
C10	C11	1.497107
C10	C12	1.497810
C11	H32	1.093421
C11	H30	1.088794
C11	H31	1.093326
C12	H35	1.093360
C12	H33	1.090105
C12	H34	1.093274
C13	H36	1.093450
C13	C14	1.511683
C13	C15	1.459663
C14	C16	1.498337
C14	C17	1.334161
C15	C19	1.200320
C16	H38	1.092997
C16	H37	1.091803
C16	H39	1.087892
C17	H40	1.087462
C17	C18	1.494220
C18	H42	1.090449
C18	C20	1.527211
C18	H41	1.093949
C19	H43	1.067276
C20	H44	1.090825
C20	H45	1.091273
C20	H46	1.091177

Solvation input


CPCM Dielectric	-0.02007382Eh
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	-852.01133159	Eh
Nuclear Repulsion	1560.21358238	Eh
Electronic Energy	-2412.22491397	Eh
One Electron Energy	-4254.07464546	Eh
Two Electron Energy	1841.84973149	Eh
Potential Energy	-1699.98176938	Eh
Kinetic Energy	847.97043779	Eh
Virial Ratio	2.00476537
Dispersion correction	-0.020941423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.83065	-5.78276	0.04788
y	10.75052	-10.80863	-0.05811
z	-4.43875	3.60807	-0.83068
μ [Debye]			2.12008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01133159	Eh
Final Single Point Energy	-852.03227301
CPCM Dielectric	-0.02007382	Eh
Nuclear Repulsion	1560.21358238	Eh
Dispersion correction	-0.020941423	Eh

Report data

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