cinmethylin_CONF194_octanol

Title:	cinmethylin_CONF194_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375214
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_CONF194_octanol
O	1.986480	0.954337	-0.887929
O	-0.457799	-0.239004	0.366939
C	2.653414	1.103952	0.365812
C	1.703341	-0.441671	-0.814731
C	0.912986	-0.542876	0.511594
C	1.596591	0.556003	1.341687
C	3.782268	0.060279	0.264300
C	3.095491	-1.046478	-0.557629
C	3.053245	2.553324	0.606838
C	1.015223	-0.927426	-2.064054
C	3.724526	2.705959	1.968718
C	3.940420	3.127595	-0.493474
C	-1.298551	-1.358398	0.280196
C	-2.721585	-0.931439	0.049153
C	-3.715280	-1.918489	-0.035204
C	-3.071914	0.407266	-0.085659
C	-5.032358	-1.530381	-0.254864
C	-3.368828	-3.371320	0.106225
C	-4.393532	0.777852	-0.302512
C	-5.377953	-0.192102	-0.388063
H	1.028691	-1.535729	0.961373
H	0.871096	1.333155	1.594774
H	2.022813	0.181194	2.271651
H	4.116563	-0.279060	1.244521
H	4.652603	0.458354	-0.258970
H	3.610318	-1.217915	-1.504757
H	3.042091	-2.005690	-0.040894
H	2.123780	3.135189	0.624332
H	1.630259	-0.724528	-2.941778
H	0.861949	-2.005678	-2.017095
H	0.045854	-0.451437	-2.214849
H	3.083660	2.372610	2.786242
H	4.655880	2.138076	2.022671
H	3.971536	3.751589	2.158945
H	3.487762	3.037170	-1.480672
H	4.917429	2.641467	-0.526643
H	4.118250	4.188827	-0.314443
H	-1.236780	-1.951612	1.205405
H	-0.990128	-2.033441	-0.529513
H	-2.313758	1.175555	-0.022446
H	-5.801206	-2.291464	-0.322164
H	-2.921016	-3.589240	1.078678
H	-4.253243	-3.998725	0.005479
H	-2.649672	-3.693414	-0.650625
H	-4.647464	1.825408	-0.403763
H	-6.410364	0.086183	-0.557556

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	1.427954
O1	C4	1.426311
O2	C5	1.411494
O2	C13	1.402651
C3	C9	1.522707
C3	C6	1.539303
C3	C7	1.540737
C4	C8	1.539472
C4	C10	1.506742
C4	C5	1.547269
C5	H21	1.096105
C5	C6	1.537500
C6	H23	1.089486
C6	H22	1.092868
C7	H25	1.090760
C7	H24	1.089834
C7	C8	1.540176
C8	H26	1.091553
C8	H27	1.090850
C9	H28	1.096712
C9	C12	1.525632
C9	C11	1.525986
C10	H31	1.090404
C10	H30	1.090103
C10	H29	1.090796
C11	H34	1.091120
C11	H32	1.090952
C11	H33	1.092164
C12	H37	1.090820
C12	H36	1.091773
C12	H35	1.089787
C13	C14	1.503563
C13	H38	1.100786
C13	H39	1.098379
C14	C16	1.390337
C14	C15	1.403144
C15	C18	1.500250
C15	C17	1.390530
C16	C19	1.389616
C16	H40	1.081233
C17	H41	1.083930
C17	C20	1.388585
C18	H42	1.092561
C18	H43	1.089026
C18	H44	1.092590
C19	H45	1.082639
C19	C20	1.384635
C20	H46	1.082609

Solvation input


CPCM Dielectric	-0.02084224Eh
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	-852.12342794	Eh
Nuclear Repulsion	1621.89475225	Eh
Electronic Energy	-2474.01818018	Eh
One Electron Energy	-4378.27148046	Eh
Two Electron Energy	1904.25330028	Eh
Potential Energy	-1700.17388878	Eh
Kinetic Energy	848.05046084	Eh
Virial Ratio	2.00480274
Dispersion correction	-0.022160364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.02823	-15.31854	0.70969
y	0.49113	-1.90959	-1.41846
z	2.04082	-1.35581	0.68501
μ [Debye]			4.39145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12342794	Eh
Final Single Point Energy	-852.1455883
CPCM Dielectric	-0.02084224	Eh
Nuclear Repulsion	1621.89475225	Eh
Dispersion correction	-0.022160364	Eh

Report data

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