cinmethylin_CONF225_octanol

Title:	cinmethylin_CONF225_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/266848
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

46
cinmethylin_CONF225_octanol
O	2.298007	0.403108	-1.016460
O	-0.303710	-0.663526	-0.006392
C	2.655174	1.015763	0.223008
C	2.040416	-0.914833	-0.537696
C	0.986112	-0.675348	0.559043
C	1.421209	0.704143	1.094569
C	3.791914	0.104740	0.732742
C	3.355257	-1.263597	0.182264
C	3.012092	2.488559	0.037107
C	1.653671	-1.852402	-1.651725
C	4.135500	2.692771	-0.979477
C	1.815258	3.354020	-0.355325
C	-1.327728	-0.670666	0.948834
C	-2.675488	-0.685700	0.282575
C	-3.821520	-0.837502	1.077730
C	-2.811171	-0.542640	-1.093887
C	-5.069792	-0.850084	0.464186
C	-3.711566	-0.987683	2.566266
C	-4.065792	-0.557938	-1.690583
C	-5.199965	-0.713601	-0.911273
H	1.038931	-1.459273	1.325508
H	0.621983	1.427876	0.927763
H	1.651194	0.707452	2.160124
H	3.869125	0.130865	1.820082
H	4.762873	0.396550	0.333656
H	4.080096	-1.652414	-0.535193
H	3.221305	-2.025150	0.951398
H	3.374112	2.833839	1.012568
H	1.421995	-2.839238	-1.249035
H	0.782919	-1.505344	-2.206865
H	2.478048	-1.970784	-2.356599
H	3.824838	2.408078	-1.986150
H	4.420325	3.745451	-1.014799
H	5.037405	2.130210	-0.738502
H	1.339031	2.991994	-1.268510
H	2.137864	4.379855	-0.541101
H	1.053695	3.400147	0.422830
H	-1.261269	0.206439	1.611100
H	-1.228606	-1.549365	1.604474
H	-1.936609	-0.417338	-1.717686
H	-5.956085	-0.969112	1.076613
H	-3.192973	-0.142429	3.024622
H	-4.695482	-1.057796	3.028536
H	-3.155477	-1.886278	2.844793
H	-4.150704	-0.448245	-2.764371
H	-6.181944	-0.728103	-1.366858

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	1.428004
O1	C4	1.425671
O2	C5	1.408367
O2	C13	1.400400
C3	C7	1.543363
C3	C6	1.542529
C3	C9	1.526787
C4	C5	1.540048
C4	C8	1.539086
C4	C10	1.506542
C5	C6	1.542431
C5	H21	1.097632
C6	H22	1.091043
C6	H23	1.090097
C7	C8	1.538194
C7	H24	1.090391
C7	H25	1.089580
C8	H26	1.091474
C8	H27	1.090630
C9	C11	1.528787
C9	C12	1.528214
C9	H28	1.096267
C10	H31	1.091082
C10	H29	1.090724
C10	H30	1.089421
C11	H32	1.091307
C11	H33	1.091104
C11	H34	1.089943
C12	H35	1.091678
C12	H36	1.091295
C12	H37	1.089785
C13	C14	1.503524
C13	H38	1.101057
C13	H39	1.100818
C14	C15	1.403105
C14	C16	1.390512
C15	C18	1.500128
C15	C17	1.390963
C16	C19	1.389372
C16	H40	1.081520
C17	C20	1.388330
C17	H41	1.083859
C18	H44	1.092834
C18	H42	1.092467
C18	H43	1.089358
C19	C20	1.384884
C19	H45	1.082711
C20	H46	1.082613

Solvation input


CPCM Dielectric	-0.02065889Eh
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	-852.12191432	Eh
Nuclear Repulsion	1628.52412965	Eh
Electronic Energy	-2480.64604397	Eh
One Electron Energy	-4391.63633638	Eh
Two Electron Energy	1910.99029241	Eh
Potential Energy	-1700.16702307	Eh
Kinetic Energy	848.04510875	Eh
Virial Ratio	2.00480730
Dispersion correction	-0.021970686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.60206	-12.15501	0.44705
y	5.75453	-6.03769	-0.28316
z	4.15943	-2.39481	1.76463
μ [Debye]			4.68266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12191432	Eh
CPCM Dielectric	-0.02065889	Eh
Nuclear Repulsion	1628.52412965	Eh
Dispersion correction	-0.021970686	Eh

Report data

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