cinmethylin_CONF198_octanol

Title:	cinmethylin_CONF198_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375211
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
cinmethylin_CONF198_octanol
O	2.146243	0.098679	-1.061882
O	-0.501216	-0.326848	0.299373
C	2.502207	1.183164	-0.203475
C	1.879197	-0.884673	-0.063370
C	0.807964	-0.184752	0.805729
C	1.255666	1.282628	0.693005
C	3.639269	0.578159	0.642042
C	3.186922	-0.889950	0.747467
C	2.820101	2.435464	-1.007291
C	1.502447	-2.205613	-0.681213
C	3.164072	3.597041	-0.080636
C	3.927985	2.223412	-2.034587
C	-1.289481	-1.289336	0.971394
C	-2.683139	-1.238770	0.417127
C	-3.541747	-0.171091	0.720342
C	-3.123195	-2.257810	-0.420210
C	-4.820235	-0.169548	0.169842
C	-3.117960	0.944951	1.630202
C	-4.402327	-2.245971	-0.959577
C	-5.253129	-1.193730	-0.662299
H	0.849600	-0.550077	1.838543
H	0.476936	1.870740	0.199888
H	1.455633	1.740713	1.661296
H	3.735283	1.068816	1.610635
H	4.603767	0.659394	0.139293
H	3.911868	-1.564217	0.287738
H	3.037140	-1.227852	1.773953
H	1.905829	2.702314	-1.551184
H	2.305682	-2.570886	-1.323459
H	1.339558	-2.955675	0.093265
H	0.595345	-2.136232	-1.282548
H	3.340377	4.507270	-0.656357
H	2.361838	3.814395	0.626247
H	4.070804	3.398549	0.495290
H	4.887463	2.003334	-1.562584
H	4.065364	3.128118	-2.629604
H	3.702555	1.412478	-2.727336
H	-1.298723	-1.082951	2.050334
H	-0.881218	-2.299438	0.850519
H	-2.452345	-3.077652	-0.650517
H	-5.492686	0.648699	0.399929
H	-3.916237	1.676391	1.750467
H	-2.859498	0.576351	2.625602
H	-2.242212	1.471599	1.250130
H	-4.727844	-3.051139	-1.605747
H	-6.254304	-1.166989	-1.073797

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	C3	1.428174
O1	C4	1.426647
O2	C5	1.410865
O2	C13	1.413986
C3	C7	1.540727
C3	C9	1.521654
C3	C6	1.538647
C4	C10	1.506172
C4	C8	1.538710
C4	C5	1.546856
C5	H21	1.096312
C5	C6	1.538294
C6	H22	1.093371
C6	H23	1.089686
C7	H25	1.090693
C7	H24	1.090016
C7	C8	1.539830
C8	H27	1.091002
C8	H26	1.091574
C9	C12	1.525683
C9	H28	1.096778
C9	C11	1.525210
C10	H30	1.090386
C10	H29	1.091371
C10	H31	1.090528
C11	H32	1.091355
C11	H34	1.092361
C11	H33	1.091103
C12	H37	1.090107
C12	H36	1.091518
C12	H35	1.091705
C13	H38	1.098541
C13	H39	1.096173
C13	C14	1.500684
C14	C16	1.390405
C14	C15	1.403241
C15	C18	1.500996
C15	C17	1.391971
C16	H40	1.084077
C16	C19	1.388249
C17	H41	1.083817
C17	C20	1.388814
C18	H43	1.092470
C18	H42	1.089364
C18	H44	1.090297
C19	H45	1.082494
C19	C20	1.385442
C20	H46	1.082773

Solvation input


CPCM Dielectric	-0.02179205Eh
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	-852.12278336	Eh
Nuclear Repulsion	1630.77009550	Eh
Electronic Energy	-2482.89287886	Eh
One Electron Energy	-4396.20095991	Eh
Two Electron Energy	1913.30808106	Eh
Potential Energy	-1700.18025689	Eh
Kinetic Energy	848.05747353	Eh
Virial Ratio	2.00479367
Dispersion correction	-0.022732287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.48851	-15.10119	0.38732
y	8.47433	-8.58351	-0.10917
z	2.54028	-1.03773	1.50255
μ [Debye]			3.95378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12278336	Eh
Final Single Point Energy	-852.14551564
CPCM Dielectric	-0.02179205	Eh
Nuclear Repulsion	1630.7700955	Eh
Dispersion correction	-0.022732287	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License