cinmethylin_CONF207_octanol

Title:	cinmethylin_CONF207_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375207
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_CONF207_octanol
O	1.656606	1.163615	-0.631136
O	-0.346630	-0.519480	0.729176
C	2.624300	1.007112	0.406268
C	1.443206	-0.212839	-0.935500
C	1.010534	-0.773410	0.438971
C	1.890876	0.066040	1.381086
C	3.719636	0.184682	-0.293331
C	2.871999	-0.722669	-1.204044
C	3.026029	2.353189	0.990431
C	0.486873	-0.368577	-2.089207
C	4.107328	2.171239	2.051196
C	3.473665	3.358125	-0.066207
C	-1.241332	-1.547529	0.395415
C	-2.610143	-0.993364	0.108289
C	-3.642127	-1.881431	-0.230534
C	-2.868128	0.372283	0.151427
C	-4.901856	-1.369294	-0.522904
C	-3.394087	-3.359648	-0.287427
C	-4.133295	0.867176	-0.140650
C	-5.153892	-0.004277	-0.481796
H	1.220642	-1.846270	0.516831
H	1.261598	0.632890	2.071879
H	2.569249	-0.543683	1.977412
H	4.335506	-0.370551	0.414206
H	4.386850	0.820958	-0.877312
H	3.130744	-0.589208	-2.255882
H	2.978710	-1.784941	-0.978583
H	2.137493	2.763231	1.485404
H	0.370081	-1.420450	-2.353437
H	-0.500913	0.039607	-1.872059
H	0.872920	0.146051	-2.971379
H	3.805637	1.473272	2.834094
H	5.038400	1.802025	1.615569
H	4.332170	3.122548	2.536322
H	2.703972	3.542817	-0.815791
H	4.376117	3.031174	-0.586817
H	3.704350	4.316866	0.402426
H	-1.299322	-2.277326	1.217249
H	-0.899116	-2.112951	-0.480452
H	-2.080315	1.066696	0.409287
H	-5.699053	-2.052556	-0.791929
H	-3.053184	-3.752938	0.673233
H	-4.299539	-3.900743	-0.559580
H	-2.626453	-3.615661	-1.022007
H	-4.313184	1.934211	-0.103693
H	-6.141559	0.371709	-0.716957

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	C4	1.425764
O1	C3	1.427281
O2	C5	1.410884
O2	C13	1.403130
C3	C7	1.538048
C3	C6	1.540713
C3	C9	1.521366
C4	C8	1.540614
C4	C10	1.506608
C4	C5	1.546162
C5	H21	1.096009
C5	C6	1.538590
C6	H23	1.089751
C6	H22	1.092934
C7	H24	1.090040
C7	H25	1.091355
C7	C8	1.539861
C8	H27	1.091165
C8	H26	1.091386
C9	H28	1.096644
C9	C12	1.525372
C9	C11	1.525626
C10	H30	1.090637
C10	H31	1.091834
C10	H29	1.090823
C11	H34	1.091279
C11	H32	1.091377
C11	H33	1.092238
C12	H37	1.091795
C12	H36	1.091948
C12	H35	1.090144
C13	C14	1.504388
C13	H39	1.097250
C13	H38	1.100626
C14	C16	1.390471
C14	C15	1.403016
C15	C18	1.499962
C15	C17	1.390928
C16	C19	1.389559
C16	H40	1.081365
C17	H41	1.083856
C17	C20	1.388698
C18	H42	1.092593
C18	H43	1.089355
C18	H44	1.092892
C19	H45	1.082723
C19	C20	1.384713
C20	H46	1.082660

Solvation input


CPCM Dielectric	-0.02075382Eh
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	-852.12227875	Eh
Nuclear Repulsion	1635.85271775	Eh
Electronic Energy	-2487.97499651	Eh
One Electron Energy	-4406.26636358	Eh
Two Electron Energy	1918.29136707	Eh
Potential Energy	-1700.17404350	Eh
Kinetic Energy	848.05176474	Eh
Virial Ratio	2.00479984
Dispersion correction	-0.022775339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.51145	-14.66912	0.84233
y	0.68042	-2.19125	-1.51083
z	0.01621	0.03884	0.05505
μ [Debye]			4.39896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12227875	Eh
Final Single Point Energy	-852.14505409
CPCM Dielectric	-0.02075382	Eh
Nuclear Repulsion	1635.85271775	Eh
Dispersion correction	-0.022775339	Eh

Report data

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