cinmethylin_CONF114_octanol

Title:	cinmethylin_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375231
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_CONF114_octanol
O	2.001135	0.056241	-1.092565
O	-0.361439	-0.815427	0.449927
C	2.390554	1.072290	-0.167785
C	1.947537	-1.044109	-0.187967
C	0.952133	-0.542681	0.874703
C	1.287292	0.962763	0.901776
C	3.680683	0.489734	0.436539
C	3.349518	-1.013961	0.449692
C	2.481999	2.429364	-0.849588
C	1.592981	-2.329899	-0.889123
C	2.875452	3.507561	0.155547
C	3.426662	2.438089	-2.046195
C	-1.348133	-0.447298	1.388570
C	-2.698219	-0.771543	0.819180
C	-3.214169	-0.049474	-0.267871
C	-3.439679	-1.810968	1.369073
C	-4.464223	-0.404561	-0.766684
C	-2.457135	1.089429	-0.886956
C	-4.687614	-2.151079	0.864583
C	-5.198668	-1.444704	-0.211783
H	1.132968	-1.026355	1.844060
H	0.419247	1.558403	0.605379
H	1.606721	1.313127	1.882909
H	3.888476	0.892533	1.427764
H	4.549448	0.698190	-0.189553
H	4.051512	-1.582352	-0.162917
H	3.361184	-1.454543	1.447400
H	1.475345	2.665315	-1.216303
H	0.641601	-2.268709	-1.416542
H	2.364939	-2.597759	-1.612498
H	1.524051	-3.144659	-0.166776
H	2.178536	3.566144	0.993298
H	3.873157	3.332941	0.564214
H	2.888751	4.489230	-0.320883
H	4.462505	2.258529	-1.751261
H	3.397745	3.411600	-2.539249
H	3.156516	1.690289	-2.792101
H	-1.286263	0.622684	1.629238
H	-1.199654	-0.988006	2.333203
H	-3.032991	-2.363604	2.208164
H	-4.872461	0.146324	-1.606052
H	-3.037168	1.557059	-1.681781
H	-2.224942	1.864134	-0.152332
H	-1.508895	0.764214	-1.315970
H	-5.251406	-2.961567	1.308312
H	-6.168949	-1.697154	-0.620704

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	1.428013
O1	C4	1.425461
O2	C5	1.407230
O2	C13	1.410721
C3	C9	1.521469
C3	C7	1.539159
C3	C6	1.540501
C4	C10	1.506846
C4	C8	1.540477
C4	C5	1.539976
C5	C6	1.542539
C5	H21	1.098315
C6	H22	1.093682
C6	H23	1.089684
C7	H24	1.089932
C7	C8	1.539786
C7	H25	1.090962
C8	H27	1.090720
C8	H26	1.091400
C9	H28	1.097044
C9	C12	1.524576
C9	C11	1.525651
C10	H31	1.091041
C10	H30	1.091302
C10	H29	1.089513
C11	H34	1.091255
C11	H33	1.092207
C11	H32	1.091307
C12	H36	1.091633
C12	H35	1.091878
C12	H37	1.090211
C13	H38	1.098458
C13	H39	1.098518
C13	C14	1.500691
C14	C16	1.390162
C14	C15	1.403306
C15	C17	1.391954
C15	C18	1.501155
C16	C19	1.388354
C16	H40	1.083917
C17	H41	1.083822
C17	C20	1.388964
C18	H42	1.089432
C18	H44	1.090402
C18	H43	1.092590
C19	H45	1.082427
C19	C20	1.385173
C20	H46	1.082771

Solvation input


CPCM Dielectric	-0.02083638Eh
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	-852.12399693	Eh
Nuclear Repulsion	1645.83036069	Eh
Electronic Energy	-2497.95435762	Eh
One Electron Energy	-4426.30811268	Eh
Two Electron Energy	1928.35375506	Eh
Potential Energy	-1700.18564758	Eh
Kinetic Energy	848.06165065	Eh
Virial Ratio	2.00479015
Dispersion correction	-0.023077155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.36182	-14.86969	0.49213
y	10.20989	-9.72993	0.47996
z	-1.25199	2.56744	1.31546
μ [Debye]			3.77265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12399693	Eh
Final Single Point Energy	-852.14707409
CPCM Dielectric	-0.02083638	Eh
Nuclear Repulsion	1645.83036069	Eh
Dispersion correction	-0.023077155	Eh

Report data

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