Empenthrin-EZ_CONF57_water

Title:	Empenthrin-EZ_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419896
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_CONF57_water
O	-1.076731	-1.185948	-0.325815
O	-0.356450	-0.012864	1.442352
C	1.712756	1.011871	-0.693848
C	2.379764	0.023215	0.213384
C	1.073045	-0.347138	-0.449341
C	1.113894	2.259774	-0.092695
C	2.275959	1.229945	-2.076214
C	3.605101	-0.707209	-0.187288
C	-0.160771	-0.475793	0.342187
C	4.820380	-0.547637	0.344605
C	5.140766	0.427239	1.435080
C	5.985844	-1.353820	-0.143462
C	-2.395537	-1.303189	0.245724
C	-3.219606	-0.084365	-0.099531
C	-2.963358	-2.528163	-0.307783
C	-3.520609	0.114436	-1.553377
C	-3.600712	0.722410	0.892174
C	-4.370251	1.997554	0.778059
C	-3.464832	-3.526690	-0.746497
C	-3.470112	3.208552	1.014565
H	2.298526	0.265786	1.268478
H	1.141040	-1.033581	-1.286465
H	1.830834	3.079029	-0.172135
H	0.211116	2.562289	-0.627817
H	0.862959	2.153323	0.960178
H	2.637535	0.309869	-2.533607
H	1.517831	1.653165	-2.737539
H	3.110655	1.932960	-2.038073
H	3.493204	-1.429402	-0.991074
H	5.586114	-0.082334	2.293051
H	5.883708	1.150683	1.089344
H	4.276697	0.987300	1.787787
H	5.702430	-2.050979	-0.931706
H	6.775258	-0.705714	-0.532991
H	6.433352	-1.928751	0.671337
H	-2.324664	-1.414492	1.331040
H	-4.209213	-0.648708	-1.923161
H	-3.968179	1.084778	-1.754551
H	-2.616042	0.041796	-2.159572
H	-3.299087	0.459886	1.903008
H	-5.165872	1.994291	1.527696
H	-4.860392	2.087257	-0.191571
H	-3.906478	-4.418308	-1.132625
H	-2.687661	3.268872	0.256591
H	-4.044387	4.134732	0.977952
H	-2.983626	3.158295	1.989682

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	1.337733
O1	C13	1.442100
O2	C9	1.209527
C3	C7	1.508539
C3	C6	1.509067
C3	C5	1.521814
C3	C4	1.498469
C4	H21	1.085663
C4	C8	1.481725
C4	C5	1.511251
C5	H22	1.084714
C5	C9	1.471520
C6	H25	1.087585
C6	H23	1.091555
C6	H24	1.092190
C7	H28	1.091972
C7	H26	1.089259
C7	H27	1.091432
C8	C10	1.336142
C8	H29	1.086350
C10	C12	1.498815
C10	C11	1.497386
C11	H31	1.093100
C11	H32	1.088433
C11	H30	1.092755
C12	H35	1.093026
C12	H34	1.093137
C12	H33	1.089809
C13	C15	1.459230
C13	H36	1.093308
C13	C14	1.511232
C14	C16	1.497930
C14	C17	1.334019
C15	C19	1.200418
C16	H38	1.087361
C16	H37	1.092385
C16	H39	1.091325
C17	H40	1.087052
C17	C18	1.493722
C18	H42	1.090168
C18	C20	1.527318
C18	H41	1.093151
C19	H43	1.067300
C20	H46	1.090893
C20	H45	1.090386
C20	H44	1.091051

Solvation input


CPCM Dielectric	-0.02513578Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-851.99930546	Eh
Nuclear Repulsion	1544.78097974	Eh
Electronic Energy	-2396.78028520	Eh
One Electron Energy	-4223.30187800	Eh
Two Electron Energy	1826.52159279	Eh
Potential Energy	-1699.98401562	Eh
Kinetic Energy	847.98471016	Eh
Virial Ratio	2.00473428
Dispersion correction	-0.020600288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.93620	-10.72841	0.20778
y	15.65466	-15.27727	0.37739
z	-2.92298	2.02539	-0.89759
μ [Debye]			2.53067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99930546	Eh
Final Single Point Energy	-852.01990575
CPCM Dielectric	-0.02513578	Eh
Nuclear Repulsion	1544.78097974	Eh
Dispersion correction	-0.020600288	Eh

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