Empenthrin-EZ_CONF509_water

Title:	Empenthrin-EZ_CONF509_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413084
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_CONF509_water
O	-1.115621	-1.465716	-0.330662
O	-0.696145	0.709248	-0.653672
C	2.096666	-0.474620	-1.548544
C	2.216879	0.135891	-0.185640
C	1.109302	-0.857164	-0.454816
C	1.672754	0.405815	-2.697652
C	3.067422	-1.555851	-1.955037
C	3.301166	-0.236825	0.754003
C	-0.295989	-0.419543	-0.493065
C	4.323350	0.547489	1.108606
C	4.537466	1.934929	0.586363
C	5.363897	0.071860	2.076635
C	-2.534988	-1.239147	-0.289170
C	-2.943181	-0.413670	0.913952
C	-3.021121	-0.769068	-1.582586
C	-2.352006	-0.909222	2.200381
C	-3.782338	0.614634	0.798813
C	-4.287926	1.502528	1.889629
C	-3.436351	-0.437133	-2.659083
C	-3.701678	2.908477	1.768481
H	1.887115	1.169185	-0.137099
H	1.255611	-1.852762	-0.050185
H	2.560328	0.789215	-3.204473
H	1.092883	-0.154960	-3.433170
H	1.084551	1.265582	-2.385270
H	2.656036	-2.150631	-2.772423
H	4.002267	-1.114287	-2.305845
H	3.307491	-2.236772	-1.139308
H	3.253052	-1.236361	1.176788
H	5.508670	2.006780	0.090151
H	3.779882	2.254925	-0.126426
H	4.557567	2.659552	1.404205
H	5.165627	-0.939356	2.431123
H	6.356893	0.081930	1.620001
H	5.419066	0.730769	2.946951
H	-2.928749	-2.249815	-0.140477
H	-2.900500	-0.550902	3.068339
H	-2.350700	-2.000034	2.240795
H	-1.315347	-0.585165	2.320903
H	-4.127849	0.885250	-0.195115
H	-4.065985	1.099166	2.877921
H	-5.377014	1.567034	1.816529
H	-3.808074	-0.120585	-3.608469
H	-4.106148	3.568680	2.536276
H	-2.616720	2.892246	1.877500
H	-3.930375	3.351053	0.797822

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	C13	1.437935
O1	C9	1.338899
O2	C9	1.208341
C3	C5	1.522323
C3	C7	1.508862
C3	C4	1.498226
C3	C6	1.508415
C4	H21	1.085724
C4	C5	1.511734
C4	C8	1.482405
C5	H22	1.084596
C5	C9	1.472351
C6	H24	1.091653
C6	H23	1.091628
C6	H25	1.087550
C7	H27	1.091778
C7	H28	1.089358
C7	H26	1.091385
C8	H29	1.086340
C8	C10	1.336320
C10	C11	1.497856
C10	C12	1.498680
C11	H30	1.092990
C11	H32	1.092862
C11	H31	1.088301
C12	H34	1.093004
C12	H33	1.089739
C12	H35	1.093003
C13	H36	1.094809
C13	C15	1.459529
C13	C14	1.515103
C14	C16	1.499986
C14	C17	1.332235
C15	C19	1.200601
C16	H39	1.092795
C16	H38	1.091561
C16	H37	1.087470
C17	H40	1.086510
C17	C18	1.494608
C18	C20	1.528089
C18	H42	1.093443
C18	H41	1.090266
C19	H43	1.067574
C20	H44	1.090400
C20	H45	1.090542
C20	H46	1.091034

Solvation input


CPCM Dielectric	-0.02882886Eh
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	-851.99645478	Eh
Nuclear Repulsion	1553.45395472	Eh
Electronic Energy	-2405.45040950	Eh
One Electron Energy	-4241.11454130	Eh
Two Electron Energy	1835.66413180	Eh
Potential Energy	-1699.97486041	Eh
Kinetic Energy	847.97840562	Eh
Virial Ratio	2.00473839
Dispersion correction	-0.020486323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.31129	-12.74384	0.56746
y	7.94700	-8.61638	-0.66938
z	7.67898	-7.26145	0.41753
μ [Debye]			2.47014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99645478	Eh
Final Single Point Energy	-852.01694111
CPCM Dielectric	-0.02882886	Eh
Nuclear Repulsion	1553.45395472	Eh
Dispersion correction	-0.020486323	Eh

Report data

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