Empenthrin-EZ_CONF47_octanol

Title:	Empenthrin-EZ_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413181
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_CONF47_octanol
O	-0.789807	-0.985082	-0.276348
O	-0.186750	0.130383	1.566298
C	1.659189	1.586503	-0.569388
C	2.459862	0.697027	0.319293
C	1.231349	0.137591	-0.365009
C	0.862921	2.712902	0.040777
C	2.182867	1.908662	-1.947936
C	3.812352	0.214363	-0.065545
C	0.043428	-0.209693	0.431246
C	4.286336	-1.014239	0.156001
C	3.497181	-2.097871	0.824343
C	5.669665	-1.403376	-0.267916
C	-2.000762	-1.389678	0.356537
C	-3.059309	-0.299860	0.408077
C	-2.492240	-2.541117	-0.396834
C	-4.104411	-0.561636	1.446819
C	-3.012962	0.747470	-0.412959
C	-3.964391	1.902149	-0.455112
C	-2.935102	-3.482749	-0.995164
C	-3.358500	3.155478	0.171773
H	2.319441	0.883250	1.382062
H	1.402756	-0.509627	-1.217874
H	-0.024892	2.936295	-0.554944
H	0.539924	2.509863	1.059856
H	1.472626	3.618490	0.068064
H	2.863090	2.762376	-1.912511
H	2.720655	1.074276	-2.398519
H	1.361585	2.170985	-2.617767
H	4.464494	0.938345	-0.547040
H	2.551003	-1.752714	1.237301
H	3.281287	-2.909134	0.123254
H	4.072788	-2.543105	1.639740
H	6.272073	-1.714274	0.589639
H	5.643602	-2.256959	-0.950904
H	6.192804	-0.588952	-0.769387
H	-1.787926	-1.720220	1.380338
H	-3.667995	-0.518305	2.448192
H	-4.923758	0.152487	1.411987
H	-4.534888	-1.559983	1.335633
H	-2.186947	0.822325	-1.114880
H	-4.907380	1.666906	0.039924
H	-4.210279	2.112306	-1.499781
H	-3.328255	-4.316524	-1.532650
H	-4.040721	4.003016	0.090017
H	-3.142459	3.001502	1.230083
H	-2.424495	3.436059	-0.318635

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	1.425010
O1	C9	1.340223
O2	C9	1.207053
C3	C7	1.509443
C3	C6	1.508350
C3	C4	1.490637
C3	C5	1.524521
C4	C8	1.486706
C4	H21	1.088060
C4	C5	1.513434
C5	H22	1.084274
C5	C9	1.471660
C6	H24	1.088152
C6	H25	1.092051
C6	H23	1.092245
C7	H26	1.092147
C7	H27	1.090156
C7	H28	1.091783
C8	H29	1.086865
C8	C10	1.335367
C10	C11	1.497900
C10	C12	1.498243
C11	H31	1.093748
C11	H32	1.092899
C11	H30	1.088541
C12	H34	1.093506
C12	H35	1.090153
C12	H33	1.093139
C13	C14	1.520158
C13	C15	1.461140
C13	H36	1.096688
C14	C16	1.496579
C14	C17	1.331596
C15	C19	1.200332
C16	H37	1.093199
C16	H39	1.092872
C16	H38	1.087435
C17	H40	1.086553
C17	C18	1.496756
C18	H42	1.093600
C18	C20	1.526736
C18	H41	1.090701
C19	H43	1.067071
C20	H46	1.091600
C20	H44	1.091068
C20	H45	1.091056

Solvation input


CPCM Dielectric	-0.02102785Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-852.00963880	Eh
Nuclear Repulsion	1572.26806875	Eh
Electronic Energy	-2424.27770756	Eh
One Electron Energy	-4278.04771248	Eh
Two Electron Energy	1853.77000492	Eh
Potential Energy	-1699.97414431	Eh
Kinetic Energy	847.96450550	Eh
Virial Ratio	2.00477040
Dispersion correction	-0.021783778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.61722	-5.50898	0.10825
y	11.06410	-11.11137	-0.04728
z	-1.59241	0.87791	-0.71450
μ [Debye]			1.84077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.0096388	Eh
Final Single Point Energy	-852.03142258
CPCM Dielectric	-0.02102785	Eh
Nuclear Repulsion	1572.26806875	Eh
Dispersion correction	-0.021783778	Eh

Report data

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