Empenthrin-EZ_CONF357_octanol

Title:	Empenthrin-EZ_CONF357_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459167
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_CONF357_octanol
O	-0.757089	-0.731684	0.533063
O	-0.841380	0.898296	2.060000
C	2.134039	-1.140446	1.486491
C	2.101684	-0.373773	0.198589
C	1.275269	0.107490	1.381076
C	1.512505	-2.515972	1.527512
C	3.339867	-1.022447	2.388526
C	3.223161	0.466390	-0.266680
C	-0.198762	0.139022	1.373632
C	3.736808	0.495982	-1.500964
C	3.265281	-0.350197	-2.644565
C	4.859994	1.429409	-1.840998
C	-2.185739	-0.687040	0.361336
C	-2.542314	0.328609	-0.693388
C	-2.586656	-2.036407	-0.025277
C	-2.053110	0.062151	-2.087325
C	-3.262834	1.396687	-0.351690
C	-3.697090	2.482576	-1.289676
C	-2.947881	-3.132314	-0.356042
C	-4.849914	3.310248	-0.739259
H	1.525093	-0.854768	-0.583153
H	1.677202	0.964063	1.911541
H	0.759003	-2.677083	0.760341
H	2.289865	-3.268062	1.377689
H	1.054070	-2.712469	2.499149
H	4.141458	-1.677778	2.041271
H	3.738813	-0.009965	2.438234
H	3.085208	-1.322679	3.406917
H	3.655138	1.134942	0.472582
H	2.795502	0.267567	-3.415043
H	4.110709	-0.848062	-3.125624
H	2.552354	-1.121291	-2.359157
H	5.743122	0.878149	-2.175352
H	4.582695	2.093328	-2.664611
H	5.152662	2.050893	-0.994585
H	-2.670616	-0.434900	1.308197
H	-1.170408	-0.577843	-2.096422
H	-2.814086	-0.438909	-2.690958
H	-1.786200	0.983976	-2.603558
H	-3.562902	1.506652	0.687524
H	-3.978754	2.055816	-2.255697
H	-2.847333	3.143157	-1.495337
H	-3.267177	-4.108537	-0.646044
H	-4.575738	3.800259	0.196450
H	-5.144471	4.088087	-1.444287
H	-5.728136	2.692622	-0.544393

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	1.332822
O1	C13	1.439626
O2	C9	1.208535
C3	C6	1.509986
C3	C7	1.510501
C3	C4	1.499175
C3	C5	1.518533
C4	H21	1.083944
C4	C8	1.476503
C4	C5	1.520806
C5	H22	1.084740
C5	C9	1.474387
C6	H25	1.092178
C6	H24	1.091959
C6	H23	1.087324
C7	H27	1.089380
C7	H28	1.091838
C7	H26	1.092059
C8	H29	1.086312
C8	C10	1.337223
C10	C12	1.499485
C10	C11	1.498726
C11	H32	1.088259
C11	H31	1.092719
C11	H30	1.093600
C12	H35	1.090097
C12	H34	1.093628
C12	H33	1.093433
C13	C14	1.507027
C13	C15	1.459793
C13	H36	1.093264
C14	C17	1.332928
C14	C16	1.501127
C15	C19	1.200375
C16	H38	1.092940
C16	H37	1.090338
C16	H39	1.089724
C17	H40	1.087244
C17	C18	1.499183
C18	C20	1.522170
C18	H42	1.095788
C18	H41	1.093003
C19	H43	1.067269
C20	H44	1.091254
C20	H46	1.091196
C20	H45	1.090349

Solvation input


CPCM Dielectric	-0.02178303Eh
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	-852.00927030	Eh
Nuclear Repulsion	1554.03580138	Eh
Electronic Energy	-2406.04507168	Eh
One Electron Energy	-4241.44103377	Eh
Two Electron Energy	1835.39596209	Eh
Potential Energy	-1699.98046107	Eh
Kinetic Energy	847.97119077	Eh
Virial Ratio	2.00476205
Dispersion correction	-0.020410021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.95578	-8.41923	0.53655
y	5.63447	-6.14427	-0.50980
z	-10.53963	9.35687	-1.18276
μ [Debye]			3.54642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.0092703	Eh
Final Single Point Energy	-852.02968033
CPCM Dielectric	-0.02178303	Eh
Nuclear Repulsion	1554.03580138	Eh
Dispersion correction	-0.020410021	Eh

Report data

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