Empenthrin-EZ_CONF262_octanol

Title:	Empenthrin-EZ_CONF262_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413207
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_CONF262_octanol
O	-0.769514	0.010975	0.097652
O	0.300385	-0.526188	1.991308
C	2.347986	1.587580	0.757815
C	2.879866	0.195977	0.716412
C	1.494590	0.469892	0.171778
C	1.994894	2.196525	2.091744
C	2.853983	2.596926	-0.243850
C	3.977022	-0.211731	-0.199225
C	0.316990	-0.067240	0.874739
C	4.052817	-1.386695	-0.829538
C	3.009724	-2.455121	-0.713166
C	5.209936	-1.722150	-1.720142
C	-2.017341	-0.517169	0.585135
C	-3.090174	0.454204	0.163404
C	-2.159528	-1.878040	0.079218
C	-2.919843	1.832535	0.731627
C	-4.093604	0.108136	-0.640420
C	-5.192039	1.028308	-1.090717
C	-2.246371	-3.004275	-0.327292
C	-6.141308	0.367031	-2.078309
H	2.873496	-0.310151	1.679434
H	1.394735	0.497653	-0.907661
H	2.865552	2.713055	2.501502
H	1.195355	2.933567	1.989948
H	1.680623	1.459806	2.828798
H	2.116015	3.386111	-0.400044
H	3.770111	3.071038	0.115131
H	3.069787	2.151166	-1.215155
H	4.787850	0.499606	-0.333031
H	2.524139	-2.629539	-1.677600
H	3.465611	-3.405732	-0.424315
H	2.232731	-2.226821	0.014206
H	4.870507	-1.952056	-2.733829
H	5.931582	-0.907650	-1.783701
H	5.735597	-2.611712	-1.363089
H	-1.993180	-0.555433	1.679028
H	-2.270357	2.449820	0.106050
H	-3.872658	2.353456	0.820852
H	-2.469044	1.802954	1.725836
H	-4.139140	-0.912199	-1.010953
H	-4.762325	1.926618	-1.544006
H	-5.758409	1.382329	-0.222793
H	-2.319132	-4.006245	-0.687883
H	-6.626625	-0.506938	-1.640439
H	-6.925685	1.056619	-2.391546
H	-5.614929	0.037884	-2.975871

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	1.338085
O1	C13	1.440017
O2	C9	1.207326
C3	C4	1.490359
C3	C5	1.523467
C3	C6	1.508262
C3	C7	1.509353
C4	C5	1.513488
C4	H21	1.087942
C4	C8	1.486058
C5	H22	1.084403
C5	C9	1.472891
C6	H25	1.088471
C6	H23	1.092131
C6	H24	1.092179
C7	H28	1.090278
C7	H26	1.091699
C7	H27	1.092218
C8	C10	1.335507
C8	H29	1.086898
C10	C11	1.497705
C10	C12	1.498209
C11	H31	1.093128
C11	H32	1.088535
C11	H30	1.093777
C12	H34	1.090056
C12	H35	1.093219
C12	H33	1.093449
C13	C15	1.458814
C13	H36	1.094829
C13	C14	1.507446
C14	C17	1.331453
C14	C16	1.500562
C15	C19	1.200499
C16	H37	1.092803
C16	H39	1.092038
C16	H38	1.089576
C17	C18	1.502013
C17	H40	1.086486
C18	H42	1.095170
C18	H41	1.094114
C18	C20	1.521097
C19	H43	1.067363
C20	H45	1.090365
C20	H46	1.091343
C20	H44	1.091368

Solvation input


CPCM Dielectric	-0.02005844Eh
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	-852.00967170	Eh
Nuclear Repulsion	1537.16021295	Eh
Electronic Energy	-2389.16988465	Eh
One Electron Energy	-4207.80408448	Eh
Two Electron Energy	1818.63419983	Eh
Potential Energy	-1699.97776839	Eh
Kinetic Energy	847.96809668	Eh
Virial Ratio	2.00476619
Dispersion correction	-0.020162473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.85948	-1.99240	-0.13291
y	7.69007	-7.06081	0.62926
z	-7.81897	6.87476	-0.94421
μ [Debye]			2.90385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.0096717	Eh
Final Single Point Energy	-852.02983418
CPCM Dielectric	-0.02005844	Eh
Nuclear Repulsion	1537.16021295	Eh
Dispersion correction	-0.020162473	Eh

Report data

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