Empenthrin-EZ_CONF126_octanol

Title:	Empenthrin-EZ_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420043
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_CONF126_octanol
O	-0.985068	-0.649067	-0.323519
O	-0.085165	0.094380	1.590032
C	2.108057	1.222762	-0.342787
C	2.597454	-0.059443	0.256874
C	1.235691	-0.021609	-0.403374
C	1.759668	2.369317	0.574047
C	2.690346	1.674728	-1.659560
C	3.670836	-0.871241	-0.365408
C	0.019125	-0.165690	0.415971
C	4.910161	-1.014492	0.112710
C	5.410952	-0.341800	1.353326
C	5.912923	-1.885549	-0.581462
C	-2.278071	-0.835437	0.281037
C	-3.245433	0.164952	-0.305926
C	-2.666981	-2.217243	0.011751
C	-3.513849	0.037062	-1.773514
C	-3.789711	1.068308	0.511823
C	-4.790663	2.122504	0.164100
C	-3.012312	-3.348427	-0.195123
C	-6.185349	1.746138	0.659812
H	2.563166	-0.080641	1.341907
H	1.170978	-0.480914	-1.383909
H	2.627001	3.023659	0.680366
H	0.946501	2.970550	0.162961
H	1.471272	2.051504	1.572878
H	3.639353	2.190303	-1.496304
H	2.878602	0.849099	-2.345332
H	2.017018	2.373484	-2.159859
H	3.414036	-1.391360	-1.284143
H	6.318765	0.227354	1.137993
H	4.692425	0.344388	1.797416
H	5.684831	-1.078248	2.113132
H	6.787611	-1.308196	-0.892931
H	6.283570	-2.667257	0.087227
H	5.498029	-2.370574	-1.465155
H	-2.210941	-0.695692	1.362402
H	-2.587259	-0.036309	-2.345215
H	-4.088904	-0.866648	-1.988331
H	-4.075185	0.879756	-2.170511
H	-3.514757	1.028694	1.563173
H	-4.822891	2.308535	-0.910138
H	-4.488807	3.063616	0.631821
H	-3.329502	-4.352923	-0.366775
H	-6.542029	0.836427	0.175104
H	-6.193527	1.572840	1.737148
H	-6.902102	2.540677	0.447974

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	1.337499
O1	C13	1.439472
O2	C9	1.207034
C3	C5	1.520905
C3	C6	1.508823
C3	C7	1.509048
C3	C4	1.497716
C4	C5	1.513855
C4	H21	1.085782
C4	C8	1.482700
C5	H22	1.084711
C5	C9	1.473811
C6	H23	1.091666
C6	H25	1.087125
C6	H24	1.091656
C7	H26	1.092284
C7	H27	1.089673
C7	H28	1.091755
C8	H29	1.086528
C8	C10	1.336055
C10	C11	1.497476
C10	C12	1.498715
C11	H32	1.093010
C11	H31	1.088279
C11	H30	1.092899
C12	H34	1.093431
C12	H35	1.090092
C12	H33	1.093357
C13	C14	1.510329
C13	H36	1.092422
C13	C15	1.460532
C14	C17	1.334543
C14	C16	1.497404
C15	C19	1.200678
C16	H38	1.092486
C16	H37	1.091235
C16	H39	1.087584
C17	H40	1.087431
C17	C18	1.494706
C18	H41	1.090703
C18	H42	1.093422
C18	C20	1.527263
C19	H43	1.067280
C20	H46	1.090826
C20	H45	1.091216
C20	H44	1.090750

Solvation input


CPCM Dielectric	-0.02036785Eh
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	-852.01139390	Eh
Nuclear Repulsion	1516.28883395	Eh
Electronic Energy	-2368.30022785	Eh
One Electron Energy	-4166.11151946	Eh
Two Electron Energy	1797.81129162	Eh
Potential Energy	-1699.98784471	Eh
Kinetic Energy	847.97645081	Eh
Virial Ratio	2.00475832
Dispersion correction	-0.019438666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.75835	-6.66415	0.09420
y	10.43680	-10.10119	0.33561
z	-3.80168	2.91166	-0.89002
μ [Debye]			2.42956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.0113939	Eh
Final Single Point Energy	-852.03083256
CPCM Dielectric	-0.02036785	Eh
Nuclear Repulsion	1516.28883395	Eh
Dispersion correction	-0.019438666	Eh

Report data

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