Empenthrin-EZ_CONF129_water

Title:	Empenthrin-EZ_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413151
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_CONF129_water
O	-0.984171	-0.597686	-0.321075
O	-0.054392	0.028672	1.621707
C	2.128161	1.225375	-0.303709
C	2.614533	-0.069934	0.268081
C	1.250040	-0.014933	-0.385038
C	1.790105	2.353895	0.638671
C	2.701574	1.701181	-1.615541
C	3.679919	-0.875903	-0.374892
C	0.036589	-0.173735	0.432899
C	4.921499	-1.032729	0.093464
C	5.434781	-0.381396	1.340129
C	5.915475	-1.896904	-0.620840
C	-2.277843	-0.793031	0.282397
C	-3.253347	0.191247	-0.316371
C	-2.659740	-2.179811	0.029024
C	-3.492595	0.071184	-1.789306
C	-3.837918	1.070269	0.500083
C	-4.864596	2.095490	0.141907
C	-2.994064	-3.314019	-0.180327
C	-6.263176	1.649153	0.562071
H	2.588320	-0.108743	1.352884
H	1.181171	-0.450535	-1.375748
H	1.499236	2.015441	1.630418
H	2.665001	2.995616	0.759278
H	0.983794	2.972452	0.239862
H	2.887063	0.886651	-2.315121
H	2.022766	2.406155	-2.098759
H	3.649368	2.216988	-1.447602
H	3.415017	-1.377295	-1.301433
H	5.734103	-1.132072	2.075905
H	6.330134	0.205189	1.119842
H	4.713924	0.283039	1.812674
H	5.493446	-2.360626	-1.512107
H	6.792965	-1.319091	-0.922226
H	6.281945	-2.693031	0.032378
H	-2.216127	-0.640156	1.361889
H	-2.556919	0.088931	-2.350614
H	-3.986074	-0.873456	-2.028933
H	-4.119822	0.871726	-2.174531
H	-3.586165	1.023092	1.556554
H	-4.857136	2.315124	-0.926115
H	-4.620204	3.030404	0.652329
H	-3.292355	-4.322288	-0.363859
H	-6.561073	0.745596	0.029054
H	-6.308832	1.434770	1.630728
H	-7.000651	2.423336	0.347775

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	1.337969
O1	C13	1.440807
O2	C9	1.209343
C3	C5	1.521866
C3	C6	1.508615
C3	C7	1.508674
C3	C4	1.497106
C4	C5	1.513747
C4	H21	1.085813
C4	C8	1.482581
C5	H22	1.084435
C5	C9	1.471972
C6	H24	1.091694
C6	H23	1.087528
C6	H25	1.091695
C7	H28	1.092050
C7	H26	1.089623
C7	H27	1.091452
C8	H29	1.086299
C8	C10	1.336216
C10	C11	1.497286
C10	C12	1.498338
C11	H30	1.092920
C11	H32	1.088305
C11	H31	1.092824
C12	H35	1.093075
C12	H33	1.089726
C12	H34	1.093019
C13	C14	1.509614
C13	H36	1.092009
C13	C15	1.460549
C14	C17	1.334541
C14	C16	1.497061
C15	C19	1.200845
C16	H38	1.092377
C16	H37	1.091270
C16	H39	1.087511
C17	H40	1.087077
C17	C18	1.494468
C18	H41	1.090397
C18	H42	1.092851
C18	C20	1.527017
C19	H43	1.067365
C20	H46	1.090482
C20	H45	1.090904
C20	H44	1.090534

Solvation input


CPCM Dielectric	-0.02437159Eh
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	-851.99834095	Eh
Nuclear Repulsion	1514.92458901	Eh
Electronic Energy	-2366.92292995	Eh
One Electron Energy	-4163.47851485	Eh
Two Electron Energy	1796.55558490	Eh
Potential Energy	-1699.97891035	Eh
Kinetic Energy	847.98056940	Eh
Virial Ratio	2.00473805
Dispersion correction	-0.019404191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.62886	-6.53298	0.09588
y	10.22755	-9.83719	0.39036
z	-4.02265	3.02896	-0.99369
μ [Debye]			2.72458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99834095	Eh
Final Single Point Energy	-852.01774514
CPCM Dielectric	-0.02437159	Eh
Nuclear Repulsion	1514.92458901	Eh
Dispersion correction	-0.019404191	Eh

Report data

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