Empenthrin-EZ_CONF364_water

Title:	Empenthrin-EZ_CONF364_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459259
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_CONF364_water
O	-0.717723	-0.683663	0.660878
O	-0.742502	1.109642	1.993019
C	2.159666	-1.120289	1.547974
C	2.146506	-0.374285	0.249697
C	1.341776	0.153558	1.433023
C	1.503827	-2.479472	1.610817
C	3.367818	-1.022566	2.449561
C	3.290466	0.411818	-0.246863
C	-0.126101	0.247109	1.406589
C	3.687422	0.463650	-1.522330
C	3.001103	-0.288759	-2.631729
C	4.876576	1.279443	-1.927885
C	-2.135255	-0.584756	0.446026
C	-2.442564	0.474064	-0.588252
C	-2.558490	-1.910135	0.003026
C	-1.700037	0.352033	-1.883961
C	-3.322421	1.424997	-0.272992
C	-3.809252	2.542802	-1.134627
C	-2.938382	-2.985029	-0.373466
C	-5.313191	2.448419	-1.377494
H	1.549000	-0.849171	-0.520899
H	1.776679	1.005439	1.943923
H	2.269682	-3.249643	1.502140
H	1.017481	-2.638911	2.575081
H	0.769162	-2.646283	0.827365
H	3.792266	-0.020369	2.487015
H	3.100829	-1.302788	3.470068
H	4.150478	-1.705010	2.112963
H	3.844372	0.988096	0.487991
H	3.350480	0.046831	-3.607696
H	3.198475	-1.361289	-2.574457
H	1.917490	-0.162264	-2.614742
H	4.597262	2.038581	-2.663066
H	5.339945	1.783548	-1.080009
H	5.635770	0.654702	-2.406092
H	-2.644054	-0.354868	1.386615
H	-2.138695	0.962716	-2.668959
H	-0.657416	0.661246	-1.779329
H	-1.688144	-0.678987	-2.241618
H	-3.767895	1.390332	0.718663
H	-3.281032	2.575646	-2.087652
H	-3.591684	3.488571	-0.629449
H	-3.280211	-3.940412	-0.704536
H	-5.866155	2.436061	-0.437054
H	-5.668996	3.299055	-1.959293
H	-5.567838	1.539693	-1.923840

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	1.331329
O1	C13	1.437129
O2	C9	1.211534
C3	C6	1.510448
C3	C7	1.510642
C3	C4	1.497404
C3	C5	1.518171
C4	H21	1.084596
C4	C8	1.474169
C4	C5	1.525277
C5	H22	1.084371
C5	C9	1.471093
C6	H24	1.091677
C6	H23	1.091562
C6	H25	1.086902
C7	H26	1.089017
C7	H27	1.091440
C7	H28	1.091597
C8	H29	1.085780
C8	C10	1.336816
C10	C12	1.498025
C10	C11	1.505961
C11	H31	1.092042
C11	H32	1.091103
C11	H30	1.089585
C12	H34	1.089829
C12	H33	1.093068
C12	H35	1.093325
C13	C15	1.460139
C13	H36	1.093816
C13	C14	1.511711
C14	C16	1.498366
C14	C17	1.333346
C15	C19	1.200609
C16	H38	1.092529
C16	H39	1.091358
C16	H37	1.087003
C17	C18	1.492953
C17	H40	1.087671
C18	H42	1.094084
C18	C20	1.526344
C18	H41	1.090115
C19	H43	1.067338
C20	H45	1.090261
C20	H46	1.090469
C20	H44	1.091031

Solvation input


CPCM Dielectric	-0.02708108Eh
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	-851.99614755	Eh
Nuclear Repulsion	1561.77218057	Eh
Electronic Energy	-2413.76832812	Eh
One Electron Energy	-4256.97291595	Eh
Two Electron Energy	1843.20458783	Eh
Potential Energy	-1699.98509467	Eh
Kinetic Energy	847.98894713	Eh
Virial Ratio	2.00472553
Dispersion correction	-0.021034668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.87829	-7.33422	0.54408
y	3.79424	-4.47032	-0.67608
z	-11.24256	10.10917	-1.13339
μ [Debye]			3.62834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99614755	Eh
Final Single Point Energy	-852.01718222
CPCM Dielectric	-0.02708108	Eh
Nuclear Repulsion	1561.77218057	Eh
Dispersion correction	-0.021034668	Eh

Report data

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