Empenthrin-EZ_CONF12_octanol

Title:	Empenthrin-EZ_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420046
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_CONF12_octanol
O	-1.095769	-1.161531	-0.427183
O	-0.319766	-0.313734	1.491811
C	1.643160	1.081418	-0.582358
C	2.358358	0.028741	0.211509
C	1.056871	-0.318427	-0.470491
C	1.010917	2.237405	0.151595
C	2.176773	1.461438	-1.941369
C	3.606840	-0.608496	-0.268473
C	-0.154006	-0.579076	0.326761
C	4.816828	-0.466079	0.279877
C	5.102592	0.389770	1.475869
C	6.008143	-1.179001	-0.284471
C	-2.347211	-1.445114	0.191850
C	-3.234570	-0.223127	0.363529
C	-3.007550	-2.434549	-0.656610
C	-4.288417	-0.419595	1.407430
C	-3.053205	0.874662	-0.368097
C	-3.838364	2.146884	-0.277601
C	-3.586583	-3.234897	-1.338615
C	-3.108969	3.203879	0.548091
H	2.278387	0.156122	1.286703
H	1.130448	-0.910499	-1.376673
H	1.725253	3.060702	0.220973
H	0.134742	2.610483	-0.383988
H	0.705186	1.989108	1.165879
H	2.973483	2.202650	-1.844577
H	2.583053	0.611395	-2.489413
H	1.387892	1.902117	-2.554640
H	3.516540	-1.245977	-1.143656
H	5.919220	1.085078	1.261383
H	4.247059	0.978963	1.804402
H	5.433957	-0.221134	2.321337
H	5.747078	-1.811006	-1.133670
H	6.771015	-0.468639	-0.615085
H	6.482622	-1.810984	0.471526
H	-2.176567	-1.897991	1.176007
H	-3.832876	-0.507378	2.397655
H	-5.004949	0.397681	1.444109
H	-4.849635	-1.342320	1.237492
H	-2.237947	0.895119	-1.085815
H	-4.829752	1.976266	0.144592
H	-3.998425	2.532464	-1.287886
H	-4.088487	-3.956368	-1.945354
H	-2.978911	2.873727	1.579945
H	-2.117672	3.414067	0.141945
H	-3.665030	4.142588	0.564393

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	1.339628
O1	C13	1.424685
O2	C9	1.206327
C3	C6	1.508219
C3	C7	1.508665
C3	C5	1.521780
C3	C4	1.499954
C4	H21	1.085663
C4	C8	1.481608
C4	C5	1.509807
C5	H22	1.084956
C5	C9	1.473015
C6	H25	1.088069
C6	H23	1.092203
C6	H24	1.092574
C7	H26	1.092479
C7	H27	1.089949
C7	H28	1.092077
C8	C10	1.336054
C8	H29	1.086500
C10	C12	1.498659
C10	C11	1.498177
C11	H30	1.093773
C11	H31	1.089504
C11	H32	1.094451
C12	H35	1.093647
C12	H34	1.093569
C12	H33	1.090286
C13	C14	1.519912
C13	C15	1.461134
C13	H36	1.096714
C14	C17	1.331657
C14	C16	1.496303
C15	C19	1.200403
C16	H37	1.093512
C16	H39	1.093282
C16	H38	1.087522
C17	H40	1.086362
C17	C18	1.497736
C18	H42	1.093146
C18	H41	1.090966
C18	C20	1.526769
C19	H43	1.067970
C20	H45	1.091697
C20	H46	1.091166
C20	H44	1.091164

Solvation input


CPCM Dielectric	-0.02199036Eh
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	-852.01049536	Eh
Nuclear Repulsion	1553.87991381	Eh
Electronic Energy	-2405.89040916	Eh
One Electron Energy	-4241.25114761	Eh
Two Electron Energy	1835.36073845	Eh
Potential Energy	-1699.96973011	Eh
Kinetic Energy	847.95923475	Eh
Virial Ratio	2.00477766
Dispersion correction	-0.021196791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.30298	-10.07462	0.22836
y	15.65963	-15.31099	0.34864
z	0.96820	-1.59735	-0.62915
μ [Debye]			1.91821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01049536	Eh
Final Single Point Energy	-852.03169215
CPCM Dielectric	-0.02199036	Eh
Nuclear Repulsion	1553.87991381	Eh
Dispersion correction	-0.021196791	Eh

Report data

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