Empenthrin-EZ_CONF424_octanol

Title:	Empenthrin-EZ_CONF424_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413186
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_CONF424_octanol
O	-0.696326	-0.667861	0.439508
O	-0.796795	0.882467	2.045365
C	2.162116	-1.152686	1.517354
C	2.172683	-0.408441	0.215442
C	1.327189	0.107232	1.367801
C	1.511026	-2.513973	1.567761
C	3.346769	-1.042588	2.447671
C	3.317756	0.404476	-0.239063
C	-0.146612	0.154168	1.333356
C	3.825609	0.445422	-1.475483
C	3.322356	-0.356818	-2.636577
C	4.981811	1.344125	-1.798897
C	-2.126093	-0.637146	0.285310
C	-2.533076	0.484644	-0.643839
C	-2.500126	-1.948525	-0.236718
C	-1.928481	0.451598	-2.013435
C	-3.379203	1.407403	-0.183248
C	-3.936651	2.585199	-0.913591
C	-2.854949	-3.017364	-0.652909
C	-5.434201	2.434514	-1.168214
H	1.608488	-0.896880	-0.570387
H	1.729046	0.964854	1.896842
H	2.271042	-3.285566	1.428292
H	1.044215	-2.690106	2.539376
H	0.756054	-2.664607	0.799490
H	3.060781	-1.319011	3.464507
H	4.143080	-1.720493	2.132826
H	3.765477	-0.037898	2.489918
H	3.776196	1.042064	0.511534
H	2.951763	0.300611	-3.427911
H	4.134944	-0.939891	-3.078038
H	2.523284	-1.050611	-2.382454
H	4.721682	2.045943	-2.596158
H	5.309263	1.924461	-0.936055
H	5.838158	0.769654	-2.162696
H	-2.604545	-0.506336	1.260026
H	-2.326973	1.229412	-2.660673
H	-0.844722	0.582937	-1.978535
H	-2.114728	-0.506414	-2.504595
H	-3.736440	1.297505	0.838126
H	-3.418991	2.756741	-1.857771
H	-3.769269	3.479271	-0.305641
H	-3.171896	-3.963030	-1.032599
H	-5.836251	3.321094	-1.660428
H	-5.640704	1.574977	-1.807279
H	-5.985921	2.295792	-0.236876

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	1.332997
O1	C13	1.438386
O2	C9	1.208352
C3	C6	1.509822
C3	C7	1.510303
C3	C4	1.499662
C3	C5	1.518836
C4	H21	1.083705
C4	C8	1.476008
C4	C5	1.519444
C5	H22	1.084845
C5	C9	1.474950
C6	H24	1.092232
C6	H23	1.091985
C6	H25	1.087618
C7	H28	1.089267
C7	H26	1.091858
C7	H27	1.092151
C8	H29	1.086316
C8	C10	1.337283
C10	C12	1.499689
C10	C11	1.498330
C11	H32	1.088321
C11	H31	1.093234
C11	H30	1.093509
C12	H34	1.090189
C12	H33	1.093545
C12	H35	1.093479
C13	C15	1.460181
C13	H36	1.093663
C13	C14	1.512404
C14	C16	1.497471
C14	C17	1.334001
C15	C19	1.200638
C16	H38	1.092246
C16	H39	1.092572
C16	H37	1.087524
C17	C18	1.493771
C17	H40	1.087612
C18	H42	1.094068
C18	C20	1.526498
C18	H41	1.090355
C19	H43	1.067194
C20	H44	1.090845
C20	H45	1.090803
C20	H46	1.091343

Solvation input


CPCM Dielectric	-0.02228013Eh
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	-852.01066879	Eh
Nuclear Repulsion	1552.69462219	Eh
Electronic Energy	-2404.70529098	Eh
One Electron Energy	-4238.75674206	Eh
Two Electron Energy	1834.05145109	Eh
Potential Energy	-1699.98019025	Eh
Kinetic Energy	847.96952146	Eh
Virial Ratio	2.00476568
Dispersion correction	-0.020482933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.84127	-7.35679	0.48449
y	4.44084	-4.92053	-0.47969
z	-10.09499	9.02728	-1.06771
μ [Debye]			3.22001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01066879	Eh
Final Single Point Energy	-852.03115172
CPCM Dielectric	-0.02228013	Eh
Nuclear Repulsion	1552.69462219	Eh
Dispersion correction	-0.020482933	Eh

Report data

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