cinmethylin_CONF205_octanol

Title:	cinmethylin_CONF205_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375208
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_CONF205_octanol
O	2.088441	0.134544	-1.070721
O	-0.323907	-0.778972	0.428090
C	2.544072	1.010036	-0.039588
C	1.957173	-1.056760	-0.298677
C	1.013087	-0.616840	0.836978
C	1.428732	0.858418	1.013618
C	3.776408	0.264248	0.514878
C	3.359212	-1.203134	0.317034
C	2.799181	2.418761	-0.569755
C	1.504879	-2.220342	-1.142054
C	3.799837	2.436436	-1.724911
C	1.525125	3.144137	-1.000678
C	-1.265272	-0.463378	1.430829
C	-2.645028	-0.718192	0.897308
C	-3.191231	0.090610	-0.111013
C	-3.386435	-1.779605	1.404032
C	-4.469853	-0.202075	-0.576991
C	-2.436074	1.254892	-0.682912
C	-4.663045	-2.056644	0.933804
C	-5.203859	-1.264142	-0.065188
H	1.189985	-1.209852	1.744208
H	0.583557	1.510550	0.789644
H	1.767782	1.098581	2.021420
H	3.965847	0.524196	1.556675
H	4.682703	0.494536	-0.044528
H	4.022065	-1.713490	-0.384119
H	3.351026	-1.786478	1.238430
H	3.238121	2.976884	0.265591
H	1.379978	-3.109362	-0.522413
H	0.557868	-2.027824	-1.645438
H	2.251273	-2.453524	-1.903196
H	4.750947	1.966626	-1.474350
H	3.403128	1.933564	-2.608535
H	4.021361	3.465960	-2.011136
H	0.835652	3.318403	-0.174727
H	0.988489	2.591086	-1.774350
H	1.772379	4.123274	-1.414755
H	-1.168942	0.583723	1.748610
H	-1.092562	-1.077535	2.325049
H	-2.956611	-2.400015	2.182020
H	-4.901477	0.416381	-1.355334
H	-3.037695	1.786403	-1.419268
H	-2.158325	1.974143	0.091193
H	-1.513651	0.941721	-1.172320
H	-5.225486	-2.885687	1.343714
H	-6.196849	-1.466381	-0.446531

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	1.425654
O1	C3	1.427348
O2	C13	1.411118
O2	C5	1.407490
C3	C6	1.541497
C3	C9	1.526651
C3	C7	1.543465
C4	C8	1.538258
C4	C10	1.506578
C4	C5	1.540954
C5	H21	1.098191
C5	C6	1.542838
C6	H23	1.090091
C6	H22	1.090762
C7	H24	1.090322
C7	H25	1.089651
C7	C8	1.538312
C8	H27	1.090563
C8	H26	1.091537
C9	C12	1.528098
C9	H28	1.096345
C9	C11	1.528401
C10	H29	1.090831
C10	H31	1.091245
C10	H30	1.089628
C11	H34	1.091292
C11	H32	1.090006
C11	H33	1.091352
C12	H37	1.091469
C12	H36	1.091976
C12	H35	1.089925
C13	H38	1.098492
C13	C14	1.501100
C13	H39	1.098475
C14	C16	1.390342
C14	C15	1.403285
C15	C17	1.392004
C15	C18	1.500961
C16	H40	1.083938
C16	C19	1.388380
C17	H41	1.083792
C17	C20	1.388774
C18	H44	1.090165
C18	H42	1.089345
C18	H43	1.092568
C19	H45	1.082441
C19	C20	1.385108
C20	H46	1.082752

Solvation input


CPCM Dielectric	-0.02081429Eh
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	-852.12143379	Eh
Nuclear Repulsion	1652.11059837	Eh
Electronic Energy	-2504.23203216	Eh
One Electron Energy	-4438.97688133	Eh
Two Electron Energy	1934.74484917	Eh
Potential Energy	-1700.17605965	Eh
Kinetic Energy	848.05462586	Eh
Virial Ratio	2.00479546
Dispersion correction	-0.023386843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.62344	-13.06749	0.55595
y	9.14359	-8.82921	0.31439
z	-2.89268	4.24945	1.35677
μ [Debye]			3.81163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12143379	Eh
Final Single Point Energy	-852.14482063
CPCM Dielectric	-0.02081429	Eh
Nuclear Repulsion	1652.11059837	Eh
Dispersion correction	-0.023386843	Eh

Report data

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