cinmethylin_CONF208_octanol

Title:	cinmethylin_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375206
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_CONF208_octanol
O	1.940976	0.533910	-1.018750
O	-0.236338	-1.209462	-0.144388
C	2.216838	1.055078	0.281905
C	2.076700	-0.853451	-0.725078
C	1.050754	-1.043786	0.404844
C	1.196986	0.296200	1.156964
C	3.603275	0.460090	0.581340
C	3.478600	-0.922471	-0.085305
C	2.076395	2.570277	0.300321
C	1.894229	-1.711188	-1.950091
C	2.326195	3.119575	1.701147
C	2.972158	3.269035	-0.717698
C	-1.219266	-1.590096	0.804360
C	-2.524008	-0.921095	0.474316
C	-3.292345	-1.320782	-0.628354
C	-2.959950	0.135862	1.266822
C	-4.468344	-0.628902	-0.906219
C	-2.882181	-2.478184	-1.491969
C	-4.138736	0.811667	0.984446
C	-4.892696	0.429201	-0.113304
H	1.311787	-1.908714	1.026937
H	0.240185	0.824964	1.178496
H	1.532768	0.177611	2.187021
H	3.808539	0.406503	1.650409
H	4.400315	1.048083	0.124003
H	4.236510	-1.061895	-0.858000
H	3.574798	-1.754447	0.613744
H	1.034675	2.790279	0.036745
H	1.945903	-2.766344	-1.677668
H	0.936923	-1.539601	-2.441208
H	2.685646	-1.521485	-2.676563
H	3.353044	2.940359	2.027326
H	2.162939	4.198360	1.723342
H	1.658999	2.678451	2.443283
H	2.796095	2.917982	-1.734623
H	4.031523	3.129457	-0.494172
H	2.782662	4.343838	-0.708859
H	-0.921538	-1.299420	1.817440
H	-1.322782	-2.682656	0.812264
H	-2.365412	0.436142	2.122395
H	-5.066153	-0.926840	-1.759875
H	-1.884450	-2.346893	-1.910760
H	-2.869535	-3.413273	-0.927230
H	-3.573937	-2.610146	-2.322966
H	-4.461003	1.629559	1.616084
H	-5.811694	0.948814	-0.353779

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	1.424582
O1	C3	1.428082
O2	C5	1.409152
O2	C13	1.418151
C3	C9	1.521805
C3	C7	1.538142
C3	C6	1.543283
C4	C8	1.542529
C4	C10	1.506541
C4	C5	1.538024
C5	H21	1.096922
C5	C6	1.543577
C6	H22	1.093400
C6	H23	1.089876
C7	H25	1.090947
C7	H24	1.089914
C7	C8	1.539946
C8	H27	1.090921
C8	H26	1.091295
C9	C11	1.525268
C9	C12	1.525456
C9	H28	1.096838
C10	H29	1.090981
C10	H31	1.090912
C10	H30	1.089529
C11	H32	1.092213
C11	H33	1.091294
C11	H34	1.091103
C12	H35	1.090125
C12	H36	1.091650
C12	H37	1.091416
C13	H38	1.095201
C13	H39	1.097481
C13	C14	1.502945
C14	C16	1.391140
C14	C15	1.402131
C15	C18	1.501214
C15	C17	1.392437
C16	C19	1.387799
C16	H40	1.084273
C17	H41	1.083915
C17	C20	1.388658
C18	H43	1.092466
C18	H44	1.089264
C18	H42	1.089996
C19	H45	1.082483
C19	C20	1.385565
C20	H46	1.082766

Solvation input


CPCM Dielectric	-0.02173725Eh
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	-852.12129860	Eh
Nuclear Repulsion	1647.84844135	Eh
Electronic Energy	-2499.96973996	Eh
One Electron Energy	-4430.52305142	Eh
Two Electron Energy	1930.55331146	Eh
Potential Energy	-1700.17467830	Eh
Kinetic Energy	848.05337970	Eh
Virial Ratio	2.00479677
Dispersion correction	-0.022792581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.38623	-12.95035	0.43588
y	4.16396	-4.75449	-0.59053
z	1.49263	-0.20211	1.29052
μ [Debye]			3.77365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.1212986	Eh
Final Single Point Energy	-852.14409119
CPCM Dielectric	-0.02173725	Eh
Nuclear Repulsion	1647.84844135	Eh
Dispersion correction	-0.022792581	Eh

Report data

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