cinmethylin_CONF117_octanol

Title:	cinmethylin_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375229
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_CONF117_octanol
O	2.630252	0.168896	-0.823813
O	-0.346515	-0.111711	-1.197097
C	2.481030	1.084657	0.261566
C	1.827461	-0.895191	-0.317366
C	0.475982	-0.190143	-0.049225
C	0.951485	1.217530	0.347738
C	2.947753	0.240654	1.463996
C	2.469974	-1.164109	1.055342
C	3.275767	2.359526	0.019378
C	1.817581	-2.069694	-1.259685
C	2.952769	3.033121	-1.310214
C	3.084019	3.336647	1.175157
C	-1.366948	-1.075656	-1.252177
C	-2.534706	-0.770874	-0.342077
C	-3.450103	-1.783441	-0.020738
C	-2.729208	0.511171	0.162043
C	-4.524452	-1.479391	0.810629
C	-3.287572	-3.176025	-0.557637
C	-3.804920	0.798650	0.991189
C	-4.705372	-0.201275	1.321056
H	-0.062895	-0.686228	0.765139
H	0.577084	1.947457	-0.373128
H	0.600781	1.519260	1.334629
H	2.517013	0.582482	2.404928
H	4.034497	0.281094	1.566541
H	3.306923	-1.856846	0.949990
H	1.768592	-1.610144	1.762128
H	4.333456	2.070133	-0.001254
H	1.392515	-1.817990	-2.231845
H	2.832728	-2.437399	-1.420883
H	1.237720	-2.892109	-0.838758
H	1.921803	3.390389	-1.349683
H	3.597736	3.901857	-1.454716
H	3.109437	2.369704	-2.160911
H	3.344259	2.894836	2.138394
H	2.051581	3.687571	1.237894
H	3.716697	4.215774	1.041916
H	-0.978722	-2.077224	-1.033736
H	-1.710166	-1.106201	-2.291719
H	-2.033987	1.301942	-0.089363
H	-5.231672	-2.260573	1.064732
H	-2.362510	-3.642088	-0.209668
H	-4.111692	-3.815221	-0.242881
H	-3.258739	-3.194002	-1.649229
H	-3.935068	1.802244	1.376142
H	-5.546610	0.009113	1.969310

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	1.427912
O1	C4	1.425918
O2	C5	1.414307
O2	C13	1.404816
C3	C9	1.521694
C3	C7	1.541431
C3	C6	1.537722
C4	C10	1.505829
C4	C8	1.539307
C4	C5	1.547736
C5	H21	1.095298
C5	C6	1.537929
C6	H23	1.089949
C6	H22	1.092070
C7	H24	1.089833
C7	H25	1.092320
C7	C8	1.539035
C8	H26	1.091544
C8	H27	1.091068
C9	C12	1.525568
C9	H28	1.096759
C9	C11	1.525081
C10	H31	1.090773
C10	H29	1.090473
C10	H30	1.091657
C11	H34	1.090116
C11	H32	1.091828
C11	H33	1.091589
C12	H35	1.091214
C12	H36	1.092251
C12	H37	1.091283
C13	C14	1.511566
C13	H39	1.095162
C13	H38	1.096163
C14	C15	1.402320
C14	C16	1.391261
C15	C17	1.392064
C15	C18	1.501322
C16	H40	1.082523
C16	C19	1.388266
C17	H41	1.083962
C17	C20	1.388110
C18	H44	1.092121
C18	H43	1.089411
C18	H42	1.092720
C19	H45	1.082741
C19	C20	1.385452
C20	H46	1.082672

Solvation input


CPCM Dielectric	-0.02038191Eh
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	-852.12248028	Eh
Nuclear Repulsion	1650.69193879	Eh
Electronic Energy	-2502.81441907	Eh
One Electron Energy	-4435.67132715	Eh
Two Electron Energy	1932.85690808	Eh
Potential Energy	-1700.17219638	Eh
Kinetic Energy	848.04971610	Eh
Virial Ratio	2.00480251
Dispersion correction	-0.023279221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.61264	-10.91923	-0.30660
y	2.34590	-3.11180	-0.76590
z	2.09725	-1.00901	1.08824
μ [Debye]			3.47108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12248028	Eh
Final Single Point Energy	-852.1457595
CPCM Dielectric	-0.02038191	Eh
Nuclear Repulsion	1650.69193879	Eh
Dispersion correction	-0.023279221	Eh

Report data

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