Empenthrin-EZ_CONF383_water

Title:	Empenthrin-EZ_CONF383_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459262
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF383_water
O	-0.827870	-0.778103	0.727510
O	-0.902433	1.118583	1.908125
C	2.072314	-1.064961	1.547917
C	2.019888	-0.334685	0.241956
C	1.206259	0.174388	1.430768
C	1.475808	-2.450688	1.630247
C	3.283239	-0.912250	2.439232
C	3.131160	0.484140	-0.273291
C	-0.263682	0.226746	1.393571
C	3.472424	0.610378	-1.560185
C	2.755297	-0.071197	-2.690987
C	4.653937	1.439181	-1.963665
C	-2.247194	-0.740977	0.500483
C	-2.577133	0.175958	-0.655581
C	-2.635471	-2.120203	0.219747
C	-1.932406	-0.162462	-1.964467
C	-3.402572	1.199259	-0.430626
C	-3.869585	2.227992	-1.407037
C	-2.977239	-3.243886	-0.028394
C	-3.264195	3.597182	-1.106648
H	1.429818	-0.839444	-0.514830
H	1.613559	1.049090	1.925426
H	0.749376	-2.661480	0.849978
H	2.275162	-3.187652	1.532839
H	0.997261	-2.617173	2.597240
H	3.662915	0.107817	2.475895
H	3.037142	-1.204952	3.461485
H	4.093085	-1.558766	2.096128
H	3.719746	1.022281	0.463503
H	1.688147	-0.199365	-2.510116
H	2.863972	0.496238	-3.616053
H	3.173962	-1.062870	-2.881822
H	5.379272	0.838790	-2.519512
H	4.353279	2.251391	-2.630415
H	5.165942	1.875464	-1.106267
H	-2.763596	-0.408774	1.405439
H	-2.163755	0.566157	-2.737663
H	-0.844053	-0.204169	-1.875364
H	-2.255894	-1.141197	-2.327067
H	-3.777264	1.331508	0.581642
H	-4.958748	2.298653	-1.340212
H	-3.641834	1.941989	-2.434222
H	-3.288466	-4.242102	-0.243069
H	-2.179568	3.578818	-1.217664
H	-3.657730	4.354965	-1.784663
H	-3.487814	3.916504	-0.087686

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	1.331040
O1	C13	1.437846
O2	C9	1.211669
C3	C6	1.510906
C3	C7	1.511325
C3	C4	1.497193
C3	C5	1.516496
C4	H21	1.084292
C4	C8	1.473390
C4	C5	1.527881
C5	H22	1.084289
C5	C9	1.471343
C6	H25	1.091696
C6	H24	1.091591
C6	H23	1.086718
C7	H26	1.089052
C7	H27	1.091439
C7	H28	1.091583
C8	H29	1.085769
C8	C10	1.337346
C10	C12	1.498560
C10	C11	1.502507
C11	H32	1.093213
C11	H30	1.089931
C11	H31	1.090660
C12	H35	1.089781
C12	H34	1.092994
C12	H33	1.093410
C13	H36	1.093607
C13	C15	1.460081
C13	C14	1.511990
C14	C16	1.497793
C14	C17	1.333829
C15	C19	1.200434
C16	H39	1.092724
C16	H38	1.092790
C16	H37	1.087309
C17	H40	1.087461
C17	C18	1.493242
C18	H41	1.093497
C18	H42	1.090311
C18	C20	1.526896
C19	H43	1.067419
C20	H44	1.090448
C20	H46	1.090988
C20	H45	1.090325

Solvation input


CPCM Dielectric	-0.02715719Eh
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	-851.99639444	Eh
Nuclear Repulsion	1571.86003670	Eh
Electronic Energy	-2423.85643114	Eh
One Electron Energy	-4277.17243944	Eh
Two Electron Energy	1853.31600829	Eh
Potential Energy	-1699.98200905	Eh
Kinetic Energy	847.98561461	Eh
Virial Ratio	2.00472977
Dispersion correction	-0.021212418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.96438	-10.39390	0.57048
y	5.89973	-6.63364	-0.73391
z	-11.40471	10.27052	-1.13419
μ [Debye]			3.72739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99639444	Eh
Final Single Point Energy	-852.01760686
CPCM Dielectric	-0.02715719	Eh
Nuclear Repulsion	1571.8600367	Eh
Dispersion correction	-0.021212418	Eh

Report data

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