Empenthrin-EZ_CONF386_octanol

Title:	Empenthrin-EZ_CONF386_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413191
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_CONF386_octanol
O	-0.753370	-0.426573	0.541268
O	-0.855620	1.580574	1.519569
C	2.155174	-0.431673	1.555369
C	2.102925	-0.157481	0.082389
C	1.269801	0.683993	1.021443
C	1.568283	-1.720238	2.078081
C	3.366606	0.021482	2.334045
C	3.232414	0.480808	-0.639287
C	-0.205092	0.672726	1.057566
C	4.130795	-0.169347	-1.383871
C	4.129054	-1.654626	-1.577285
C	5.230336	0.562580	-2.091211
C	-2.188829	-0.525635	0.521849
C	-2.744469	0.135239	-0.711526
C	-2.492349	-1.954063	0.545055
C	-2.322110	-0.419801	-2.040781
C	-3.588724	1.157736	-0.581162
C	-4.228150	1.887060	-1.724796
C	-2.781123	-3.119285	0.554607
C	-5.339285	2.826331	-1.280518
H	1.547147	-0.896253	-0.486876
H	1.652400	1.679979	1.219916
H	0.804176	-2.143773	1.430434
H	2.361189	-2.465897	2.167861
H	1.133649	-1.586016	3.071057
H	3.128523	0.118568	3.395187
H	4.174307	-0.708224	2.242495
H	3.752062	0.982221	1.993475
H	3.325847	1.559234	-0.545809
H	3.353151	-2.164314	-1.007914
H	3.995646	-1.911494	-2.631823
H	5.090725	-2.080125	-1.278220
H	5.182602	0.396843	-3.171056
H	5.189677	1.637792	-1.915595
H	6.211777	0.205102	-1.768159
H	-2.609193	-0.062435	1.418597
H	-1.459843	-1.081044	-1.959218
H	-3.124421	-0.997109	-2.506562
H	-2.054210	0.375191	-2.737793
H	-3.839749	1.499992	0.419773
H	-4.621028	1.169751	-2.451746
H	-3.463863	2.457443	-2.264453
H	-3.038948	-4.155082	0.570020
H	-6.138700	2.285459	-0.771425
H	-4.965973	3.587463	-0.593320
H	-5.782153	3.342160	-2.132983

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	1.439004
O1	C9	1.332528
O2	C9	1.208644
C3	C7	1.509720
C3	C4	1.499194
C3	C6	1.509327
C3	C5	1.521076
C4	H21	1.085696
C4	C5	1.511290
C4	C8	1.484579
C5	H22	1.085247
C5	C9	1.475378
C6	H25	1.092210
C6	H24	1.092139
C6	H23	1.087515
C7	H26	1.091848
C7	H28	1.089763
C7	H27	1.092352
C8	H29	1.086495
C8	C10	1.335738
C10	C11	1.497820
C10	C12	1.498345
C11	H32	1.093298
C11	H31	1.093540
C11	H30	1.089032
C12	H34	1.090218
C12	H35	1.093334
C12	H33	1.093532
C13	C14	1.505558
C13	H36	1.093351
C13	C15	1.460503
C14	C16	1.501125
C14	C17	1.332389
C15	C19	1.200510
C16	H39	1.090692
C16	H37	1.089678
C16	H38	1.092675
C17	H40	1.087209
C17	C18	1.499559
C18	H41	1.094231
C18	H42	1.095765
C18	C20	1.521261
C19	H43	1.067514
C20	H44	1.091230
C20	H46	1.090371
C20	H45	1.091295

Solvation input


CPCM Dielectric	-0.02150526Eh
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	-852.00851011	Eh
Nuclear Repulsion	1546.40441837	Eh
Electronic Energy	-2398.41292848	Eh
One Electron Energy	-4226.23409945	Eh
Two Electron Energy	1827.82117097	Eh
Potential Energy	-1699.98025775	Eh
Kinetic Energy	847.97174764	Eh
Virial Ratio	2.00476049
Dispersion correction	-0.020720907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.20168	-8.61839	0.58328
y	1.10401	-2.05265	-0.94864
z	-9.20087	8.38225	-0.81862
μ [Debye]			3.51308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00851011	Eh
Final Single Point Energy	-852.02923102
CPCM Dielectric	-0.02150526	Eh
Nuclear Repulsion	1546.40441837	Eh
Dispersion correction	-0.020720907	Eh

Report data

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