cinmethylin_CONF220_octanol

Title:	cinmethylin_CONF220_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375202
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_CONF220_octanol
O	2.092692	0.810051	-0.992358
O	-0.432970	-0.433180	0.078802
C	2.703229	0.931031	0.292223
C	1.759102	-0.575120	-0.941966
C	0.925749	-0.680159	0.350997
C	1.583294	0.414288	1.218565
C	3.786568	-0.168302	0.255192
C	3.119298	-1.227663	-0.638646
C	3.212631	2.348551	0.544606
C	1.096532	-1.036866	-2.213396
C	4.159955	2.835107	-0.552797
C	2.094847	3.372657	0.730313
C	-1.288759	-0.759153	1.153822
C	-2.714654	-0.666047	0.691894
C	-3.260278	-1.632432	-0.167180
C	-3.503765	0.396889	1.116932
C	-4.584127	-1.489928	-0.573414
C	-2.461688	-2.815299	-0.630426
C	-4.825077	0.523380	0.709634
C	-5.364744	-0.424821	-0.144101
H	1.029291	-1.679184	0.794286
H	0.851425	1.195196	1.431958
H	1.963869	0.048222	2.172401
H	4.022052	-0.531244	1.256075
H	4.717489	0.189102	-0.184376
H	3.677585	-1.377317	-1.564640
H	3.015633	-2.203137	-0.162236
H	3.780962	2.297096	1.480743
H	1.779588	-0.939083	-3.059035
H	0.823810	-2.090305	-2.134525
H	0.193243	-0.471905	-2.441853
H	3.634467	2.995245	-1.495888
H	4.604434	3.789336	-0.265139
H	4.983649	2.147295	-0.744177
H	1.498268	3.188740	1.623795
H	1.418557	3.390701	-0.126683
H	2.516519	4.374236	0.833590
H	-1.131544	-0.082828	2.003956
H	-1.070152	-1.773362	1.517256
H	-3.076666	1.138249	1.782593
H	-5.014783	-2.231023	-1.236685
H	-2.134547	-3.432157	0.209721
H	-3.050980	-3.450676	-1.290531
H	-1.564412	-2.518388	-1.173180
H	-5.423867	1.355845	1.056342
H	-6.392402	-0.341903	-0.474916

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	1.427424
O1	C4	1.425665
O2	C5	1.407553
O2	C13	1.412197
C3	C9	1.527269
C3	C6	1.542526
C3	C7	1.543868
C4	C10	1.506235
C4	C8	1.538814
C4	C5	1.541838
C5	H21	1.097851
C5	C6	1.543650
C6	H23	1.090250
C6	H22	1.091323
C7	H25	1.089758
C7	H24	1.090388
C7	C8	1.538324
C8	H26	1.091579
C8	H27	1.090533
C9	H28	1.096358
C9	C12	1.527325
C9	C11	1.529200
C10	H29	1.091436
C10	H30	1.091023
C10	H31	1.089635
C11	H33	1.091266
C11	H34	1.090038
C11	H32	1.091422
C12	H37	1.091620
C12	H35	1.089973
C12	H36	1.091850
C13	H39	1.099315
C13	H38	1.097661
C13	C14	1.501740
C14	C16	1.390391
C14	C15	1.403429
C15	C17	1.392088
C15	C18	1.500506
C16	C19	1.388437
C16	H40	1.084035
C17	H41	1.083796
C17	C20	1.388570
C18	H44	1.089882
C18	H43	1.089361
C18	H42	1.092420
C19	H45	1.082476
C19	C20	1.385348
C20	H46	1.082772

Solvation input


CPCM Dielectric	-0.02156267Eh
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	-852.12141843	Eh
Nuclear Repulsion	1636.93394574	Eh
Electronic Energy	-2489.05536417	Eh
One Electron Energy	-4408.59702394	Eh
Two Electron Energy	1919.54165977	Eh
Potential Energy	-1700.16438996	Eh
Kinetic Energy	848.04297153	Eh
Virial Ratio	2.00480925
Dispersion correction	-0.022719654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.74856	-14.17909	0.56947
y	2.70208	-3.67274	-0.97065
z	-0.16005	1.32128	1.16123
μ [Debye]			4.11026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12141843	Eh
Final Single Point Energy	-852.14413809
CPCM Dielectric	-0.02156267	Eh
Nuclear Repulsion	1636.93394574	Eh
Dispersion correction	-0.022719654	Eh

Report data

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