cinmethylin_CONF97_octanol

Title:	cinmethylin_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375178
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_CONF97_octanol
O	2.513076	-0.021620	-0.717023
O	-0.213721	-1.193501	-0.859654
C	2.067751	1.192757	-0.110743
C	1.968374	-0.941362	0.225749
C	0.469312	-0.571520	0.209988
C	0.549728	0.950389	-0.001690
C	2.657891	1.084798	1.307448
C	2.549320	-0.430569	1.558970
C	2.464427	2.399531	-0.948506
C	2.312581	-2.366795	-0.115864
C	1.970925	3.689041	-0.300401
C	3.962826	2.475686	-1.224316
C	-1.247508	-2.078986	-0.480430
C	-2.435385	-1.365686	0.112298
C	-3.234588	-0.516512	-0.669178
C	-2.724425	-1.525615	1.463516
C	-4.297043	0.144310	-0.059085
C	-2.973017	-0.315528	-2.133174
C	-3.785890	-0.858407	2.060340
C	-4.573515	-0.016658	1.292585
H	0.002150	-0.831333	1.164760
H	0.049460	1.223956	-0.934214
H	0.081499	1.516362	0.803396
H	2.103656	1.681684	2.031714
H	3.696588	1.417164	1.336432
H	3.528851	-0.877136	1.739160
H	1.916719	-0.685784	2.410416
H	1.952810	2.293649	-1.912957
H	1.939867	-2.659171	-1.097178
H	3.393198	-2.516616	-0.104671
H	1.881620	-3.043789	0.623059
H	0.892976	3.679881	-0.130997
H	2.457291	3.869027	0.660980
H	2.189057	4.546752	-0.938816
H	4.180839	3.321590	-1.878307
H	4.339065	1.579773	-1.718097
H	4.541275	2.622007	-0.310040
H	-0.882495	-2.832549	0.228331
H	-1.531611	-2.615446	-1.389333
H	-2.104649	-2.185454	2.060238
H	-4.923489	0.797859	-0.655203
H	-3.757361	0.285655	-2.591022
H	-2.023741	0.189743	-2.313254
H	-2.931966	-1.264462	-2.671565
H	-3.990837	-0.994931	3.114507
H	-5.405670	0.512835	1.739272

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	C4	1.425288
O1	C3	1.428496
O2	C5	1.413339
O2	C13	1.413015
C3	C7	1.539866
C3	C9	1.521677
C3	C6	1.541113
C4	C8	1.541391
C4	C10	1.505668
C4	C5	1.544091
C5	C6	1.538662
C5	H21	1.094227
C6	H23	1.089829
C6	H22	1.093027
C7	H25	1.090962
C7	C8	1.539931
C7	H24	1.089959
C8	H26	1.091500
C8	H27	1.090999
C9	C12	1.525474
C9	H28	1.096872
C9	C11	1.525261
C10	H30	1.091011
C10	H29	1.089668
C10	H31	1.090897
C11	H32	1.091218
C11	H34	1.091249
C11	H33	1.092337
C12	H35	1.091232
C12	H36	1.089970
C12	H37	1.091748
C13	H38	1.097011
C13	H39	1.092981
C13	C14	1.507042
C14	C16	1.391011
C14	C15	1.403754
C15	C18	1.500699
C15	C17	1.392016
C16	H40	1.084245
C16	C19	1.388551
C17	H41	1.083936
C17	C20	1.389014
C18	H43	1.090345
C18	H42	1.089147
C18	H44	1.091799
C19	H45	1.082548
C19	C20	1.385042
C20	H46	1.082762

Solvation input


CPCM Dielectric	-0.02011815Eh
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	-852.12162216	Eh
Nuclear Repulsion	1662.33325425	Eh
Electronic Energy	-2514.45487641	Eh
One Electron Energy	-4459.22439211	Eh
Two Electron Energy	1944.76951570	Eh
Potential Energy	-1700.17919485	Eh
Kinetic Energy	848.05757269	Eh
Virial Ratio	2.00479219
Dispersion correction	-0.023705336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.19268	-11.74831	-0.55562
y	8.36064	-8.27101	0.08963
z	-0.73892	1.87928	1.14036
μ [Debye]			3.23235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12162216	Eh
Final Single Point Energy	-852.14532749
CPCM Dielectric	-0.02011815	Eh
Nuclear Repulsion	1662.33325425	Eh
Dispersion correction	-0.023705336	Eh

Report data

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