Empenthrin-EZ_CONF229_water

Title:	Empenthrin-EZ_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459233
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_CONF229_water
O	-1.077177	-0.369691	-0.161912
O	0.033342	-0.928315	1.706572
C	2.045966	1.179634	0.437090
C	2.591453	-0.214998	0.364559
C	1.194063	0.058201	-0.140065
C	1.718287	1.763279	1.788386
C	2.540528	2.205948	-0.551678
C	3.634449	-0.603131	-0.614425
C	0.027018	-0.469962	0.587951
C	4.903103	-0.904175	-0.323215
C	5.476276	-0.874128	1.060181
C	5.867812	-1.304021	-1.398216
C	-2.333456	-0.867735	0.345303
C	-3.323657	0.274739	0.317240
C	-2.689834	-2.034783	-0.451958
C	-3.091001	1.276458	1.407928
C	-4.293672	0.328867	-0.595464
C	-5.341044	1.382838	-0.754286
C	-2.969206	-3.012862	-1.089630
C	-5.232931	2.084196	-2.106012
H	2.631998	-0.724389	1.322402
H	1.069106	0.096403	-1.216941
H	1.486826	1.009065	2.537373
H	2.572485	2.334103	2.156821
H	0.870347	2.448722	1.724179
H	1.821806	3.020779	-0.653927
H	3.482439	2.637837	-0.207412
H	2.711124	1.786995	-1.542597
H	3.327667	-0.641234	-1.655878
H	6.356155	-0.226752	1.092574
H	4.776148	-0.516595	1.813174
H	5.817052	-1.868141	1.361546
H	5.401580	-1.322505	-2.383134
H	6.716785	-0.616822	-1.438217
H	6.283639	-2.295934	-1.203392
H	-2.205413	-1.190600	1.382832
H	-2.038038	1.558079	1.477945
H	-3.660973	2.191784	1.267026
H	-3.367521	0.857385	2.378830
H	-4.352928	-0.472387	-1.327509
H	-5.299939	2.119305	0.048310
H	-6.322749	0.905088	-0.683052
H	-3.222055	-3.875129	-1.665752
H	-6.041402	2.803978	-2.236390
H	-4.288733	2.622046	-2.196955
H	-5.288990	1.370668	-2.929389

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	1.338505
O1	C13	1.443451
O2	C9	1.208900
C3	C4	1.499272
C3	C6	1.507984
C3	C7	1.508501
C3	C5	1.521992
C4	C5	1.510623
C4	C8	1.482193
C4	H21	1.085627
C5	H22	1.084774
C5	C9	1.473417
C6	H23	1.087839
C6	H24	1.091439
C6	H25	1.092226
C7	H27	1.091899
C7	H28	1.089286
C7	H26	1.091314
C8	C10	1.336007
C8	H29	1.086366
C10	C11	1.497736
C10	C12	1.498722
C11	H30	1.092855
C11	H32	1.093166
C11	H31	1.088581
C12	H34	1.092977
C12	H35	1.093051
C12	H33	1.089852
C13	H36	1.094122
C13	C14	1.512128
C13	C15	1.457612
C14	C17	1.332999
C14	C16	1.499056
C15	C19	1.200547
C16	H39	1.093040
C16	H37	1.092220
C16	H38	1.087448
C17	H40	1.086926
C17	C18	1.494345
C18	H42	1.094104
C18	C20	1.526681
C18	H41	1.090061
C19	H43	1.067405
C20	H46	1.090970
C20	H45	1.090442
C20	H44	1.090280

Solvation input


CPCM Dielectric	-0.02512064Eh
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	-851.99835367	Eh
Nuclear Repulsion	1519.83449115	Eh
Electronic Energy	-2371.83284482	Eh
One Electron Energy	-4173.20224650	Eh
Two Electron Energy	1801.36940168	Eh
Potential Energy	-1699.96840856	Eh
Kinetic Energy	847.97005489	Eh
Virial Ratio	2.00475052
Dispersion correction	-0.019686765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.53356	-8.49836	0.03519
y	13.43065	-12.53960	0.89105
z	-2.69855	2.02118	-0.67737
μ [Debye]			2.84640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99835367	Eh
Final Single Point Energy	-852.01804044
CPCM Dielectric	-0.02512064	Eh
Nuclear Repulsion	1519.83449115	Eh
Dispersion correction	-0.019686765	Eh

Report data

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