cinmethylin_CONF118_octanol

Title:	cinmethylin_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/266914
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

46
cinmethylin_CONF118_octanol
O	2.302256	0.195817	-0.950616
O	-0.027851	-1.681915	-0.910714
C	1.784454	1.056373	0.063891
C	2.208898	-1.040183	-0.248745
C	0.714992	-1.095676	0.134168
C	0.419966	0.403068	0.356335
C	2.713491	0.756893	1.254790
C	2.992255	-0.743009	1.044610
C	1.706671	2.495561	-0.425646
C	2.734867	-2.191338	-1.066852
C	1.087598	3.391878	0.641977
C	3.052125	3.052523	-0.880734
C	-1.282335	-2.203396	-0.524861
C	-2.324597	-1.137676	-0.280618
C	-2.921506	-0.935595	0.969111
C	-2.669184	-0.309068	-1.347026
C	-3.844631	0.102400	1.106862
C	-2.601745	-1.797938	2.158823
C	-3.584926	0.718594	-1.196442
C	-4.174609	0.926872	0.042795
H	0.578986	-1.684855	1.049557
H	-0.321381	0.756502	-0.361945
H	0.045548	0.623910	1.355698
H	2.241470	0.977495	2.212083
H	3.634583	1.339007	1.202956
H	4.056134	-0.932972	0.891507
H	2.668992	-1.368225	1.877838
H	1.034235	2.496179	-1.292315
H	3.801348	-2.073256	-1.261374
H	2.602597	-3.127886	-0.523977
H	2.224458	-2.288007	-2.024722
H	0.988890	4.414704	0.274494
H	0.090648	3.057713	0.933384
H	1.703851	3.429323	1.543127
H	2.923159	4.053621	-1.295019
H	3.513933	2.438912	-1.654560
H	3.760574	3.137374	-0.054448
H	-1.170021	-2.853638	0.349284
H	-1.604815	-2.842375	-1.350682
H	-2.203487	-0.469893	-2.313021
H	-4.309421	0.268279	2.071952
H	-2.867807	-2.843085	1.991198
H	-1.539844	-1.775070	2.410283
H	-3.151054	-1.462120	3.037897
H	-3.836580	1.351598	-2.037867
H	-4.891276	1.726797	0.180904

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	1.427550
O1	C4	1.424442
O2	C13	1.412287
O2	C5	1.409706
C3	C6	1.540830
C3	C7	1.539818
C3	C9	1.522156
C4	C5	1.543197
C4	C8	1.541015
C4	C10	1.507017
C5	C6	1.543578
C5	H21	1.097072
C6	H22	1.091072
C6	H23	1.089810
C7	C8	1.539997
C7	H25	1.090850
C7	H24	1.089899
C8	H26	1.091497
C8	H27	1.090717
C9	C12	1.525634
C9	C11	1.525272
C9	H28	1.096944
C10	H30	1.090564
C10	H29	1.090488
C10	H31	1.089668
C11	H34	1.092356
C11	H32	1.091311
C11	H33	1.091097
C12	H37	1.091718
C12	H35	1.091083
C12	H36	1.090226
C13	C14	1.510538
C13	H38	1.095244
C13	H39	1.092826
C14	C15	1.399628
C14	C16	1.393757
C15	C18	1.503761
C15	C17	1.395911
C16	C19	1.384683
C16	H40	1.084382
C17	C20	1.385957
C17	H41	1.083948
C18	H43	1.091508
C18	H42	1.091430
C18	H44	1.089626
C19	C20	1.388097
C19	H45	1.082599
C20	H46	1.082851

Solvation input


CPCM Dielectric	-0.02033880Eh
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	-852.11972762	Eh
Nuclear Repulsion	1683.99459236	Eh
Electronic Energy	-2536.11431998	Eh
One Electron Energy	-4502.55648657	Eh
Two Electron Energy	1966.44216659	Eh
Potential Energy	-1700.17666487	Eh
Kinetic Energy	848.05693725	Eh
Virial Ratio	2.00479070
Dispersion correction	-0.024409448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.52075	-9.96526	-0.44450
y	5.93155	-6.16626	-0.23472
z	6.81539	-5.24679	1.56861
μ [Debye]			4.18681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11972762	Eh
CPCM Dielectric	-0.0203388	Eh
Nuclear Repulsion	1683.99459236	Eh
Dispersion correction	-0.024409448	Eh

Report data

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