cinmethylin_CONF101_octanol

Title:	cinmethylin_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375239
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_CONF101_octanol
O	1.869821	0.113790	-0.991098
O	-0.772634	1.077295	0.053593
C	2.612120	0.898212	-0.058273
C	1.047007	-0.598277	-0.070263
C	0.360501	0.546771	0.709434
C	1.492757	1.594987	0.736128
C	3.220539	-0.184663	0.851276
C	2.084065	-1.221979	0.886253
C	3.618024	1.786324	-0.776432
C	0.167789	-1.587801	-0.786639
C	2.988779	2.674873	-1.844574
C	4.406665	2.627883	0.221679
C	-2.001732	0.965654	0.745570
C	-2.657651	-0.377914	0.577672
C	-3.251532	-0.735021	-0.641807
C	-2.628377	-1.296357	1.620547
C	-3.778533	-2.015145	-0.777673
C	-3.323939	0.231248	-1.787787
C	-3.162262	-2.570432	1.475017
C	-3.732863	-2.931667	0.265324
H	0.087030	0.211531	1.715286
H	1.156765	2.506512	0.238583
H	1.796831	1.865732	1.747363
H	3.486098	0.196331	1.837155
H	4.126749	-0.599107	0.403214
H	2.413714	-2.191062	0.507850
H	1.677297	-1.388548	1.884913
H	4.326025	1.114136	-1.276541
H	-0.455242	-2.131042	-0.076547
H	-0.487370	-1.107835	-1.512906
H	0.778917	-2.321312	-1.316443
H	3.763767	3.245161	-2.360711
H	2.453103	2.100675	-2.600702
H	2.291403	3.398302	-1.417636
H	3.765568	3.344853	0.739569
H	5.182455	3.199768	-0.290468
H	4.902638	2.016879	0.977481
H	-2.643993	1.757221	0.351927
H	-1.863842	1.176800	1.812825
H	-2.173304	-1.011875	2.562763
H	-4.236011	-2.301488	-1.717590
H	-2.341260	0.610123	-2.069342
H	-3.761893	-0.237217	-2.668449
H	-3.939171	1.099943	-1.542273
H	-3.126331	-3.273719	2.297204
H	-4.149093	-3.922093	0.130848

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	1.427056
O1	C4	1.425482
O2	C5	1.412649
O2	C13	1.414913
C3	C9	1.521952
C3	C7	1.539504
C3	C6	1.539332
C4	C8	1.542536
C4	C5	1.546077
C4	C10	1.505117
C5	H21	1.094948
C5	C6	1.543202
C6	H22	1.091476
C6	H23	1.090119
C7	C8	1.539097
C7	H24	1.089787
C7	H25	1.092584
C8	H26	1.091320
C8	H27	1.091113
C9	C12	1.525255
C9	C11	1.525253
C9	H28	1.096910
C10	H31	1.091883
C10	H30	1.089525
C10	H29	1.089729
C11	H32	1.091894
C11	H34	1.091769
C11	H33	1.090129
C12	H35	1.092365
C12	H37	1.091124
C12	H36	1.091420
C13	H38	1.092718
C13	H39	1.096645
C13	C14	1.504525
C14	C15	1.402622
C14	C16	1.389958
C15	C18	1.500729
C15	C17	1.391009
C16	H40	1.084340
C16	C19	1.389057
C17	H41	1.083846
C17	C20	1.389223
C18	H42	1.090173
C18	H44	1.092437
C18	H43	1.089417
C19	H45	1.082541
C19	C20	1.385436
C20	H46	1.082716

Solvation input


CPCM Dielectric	-0.01976171Eh
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	-852.12000976	Eh
Nuclear Repulsion	1676.85987571	Eh
Electronic Energy	-2528.97988547	Eh
One Electron Energy	-4488.42554427	Eh
Two Electron Energy	1959.44565880	Eh
Potential Energy	-1700.18071280	Eh
Kinetic Energy	848.06070304	Eh
Virial Ratio	2.00478658
Dispersion correction	-0.025008256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.22390	-12.23832	-0.01442
y	6.90978	-7.03199	-0.12221
z	-1.51091	2.79880	1.28789
μ [Debye]			3.28846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12000976	Eh
Final Single Point Energy	-852.14501802
CPCM Dielectric	-0.01976171	Eh
Nuclear Repulsion	1676.85987571	Eh
Dispersion correction	-0.025008256	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License