cinmethylin_CONF94_octanol

Title:	cinmethylin_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375181
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_CONF94_octanol
O	1.944112	0.120828	-0.902790
O	-0.901679	1.026184	-0.504602
C	2.471772	1.111936	-0.019065
C	0.998233	-0.474846	-0.016059
C	0.135675	0.735120	0.408472
C	1.193543	1.857016	0.404830
C	2.938938	0.267981	1.180318
C	1.874313	-0.843527	1.196333
C	3.514282	1.969475	-0.720675
C	0.296725	-1.638074	-0.663728
C	4.061442	3.034643	0.224533
C	4.653452	1.156231	-1.326530
C	-2.204687	1.061258	0.046185
C	-2.769334	-0.310040	0.304175
C	-3.225541	-1.109697	-0.754564
C	-2.783142	-0.816159	1.599319
C	-3.667947	-2.398609	-0.474312
C	-3.246460	-0.602292	-2.167224
C	-3.225889	-2.105101	1.866599
C	-3.665302	-2.900537	0.821011
H	-0.277801	0.570564	1.408123
H	0.927488	2.613885	-0.337537
H	1.286294	2.357649	1.368821
H	2.970013	0.847501	2.103245
H	3.937277	-0.141673	1.020005
H	2.323213	-1.827521	1.049664
H	1.301290	-0.886482	2.123774
H	2.999495	2.485005	-1.540622
H	1.019509	-2.405290	-0.947931
H	-0.406669	-2.094027	0.033673
H	-0.254742	-1.348115	-1.557628
H	4.595993	2.590655	1.067311
H	4.765573	3.684262	-0.298273
H	3.274013	3.673244	0.628425
H	5.330502	1.812888	-1.877180
H	4.297367	0.399672	-2.026802
H	5.249089	0.651436	-0.563095
H	-2.822590	1.605829	-0.671500
H	-2.216234	1.644401	0.975310
H	-2.439705	-0.190217	2.415418
H	-4.020092	-3.024810	-1.285861
H	-3.509309	-1.397456	-2.864683
H	-3.980208	0.197561	-2.295103
H	-2.281760	-0.198302	-2.476285
H	-3.224166	-2.482570	2.881200
H	-4.010833	-3.909382	1.008857

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	1.428877
O1	C4	1.426817
O2	C13	1.415071
O2	C5	1.412277
C3	C9	1.521334
C3	C6	1.539058
C3	C7	1.539163
C4	C8	1.540564
C4	C5	1.545397
C4	C10	1.504888
C5	H21	1.094232
C5	C6	1.541995
C6	H22	1.093044
C6	H23	1.090190
C7	H25	1.090962
C7	H24	1.090231
C7	C8	1.539199
C8	H26	1.091452
C8	H27	1.091030
C9	C11	1.525577
C9	C12	1.525167
C9	H28	1.096855
C10	H31	1.089610
C10	H30	1.090424
C10	H29	1.091700
C11	H34	1.091322
C11	H32	1.092312
C11	H33	1.091390
C12	H35	1.092159
C12	H37	1.091986
C12	H36	1.090669
C13	H39	1.097024
C13	C14	1.505272
C13	H38	1.092444
C14	C16	1.390592
C14	C15	1.403034
C15	C17	1.391243
C15	C18	1.501168
C16	H40	1.084329
C16	C19	1.388825
C17	C20	1.389173
C17	H41	1.083857
C18	H43	1.092934
C18	H44	1.090584
C18	H42	1.089874
C19	H45	1.082544
C19	C20	1.385300
C20	H46	1.082795

Solvation input


CPCM Dielectric	-0.01976859Eh
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	-852.12040166	Eh
Nuclear Repulsion	1671.99664321	Eh
Electronic Energy	-2524.11704487	Eh
One Electron Energy	-4478.63552855	Eh
Two Electron Energy	1954.51848368	Eh
Potential Energy	-1700.17693992	Eh
Kinetic Energy	848.05653826	Eh
Virial Ratio	2.00479197
Dispersion correction	-0.024899202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.94908	-14.23143	-0.28234
y	4.96363	-4.79966	0.16398
z	-0.61702	1.87886	1.26185
μ [Debye]			3.31299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12040166	Eh
Final Single Point Energy	-852.14530086
CPCM Dielectric	-0.01976859	Eh
Nuclear Repulsion	1671.99664321	Eh
Dispersion correction	-0.024899202	Eh

Report data

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