cinmethylin_CONF21_octanol

Title:	cinmethylin_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375204
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_CONF21_octanol
O	2.518345	-0.043225	-0.782522
O	-0.411681	-0.179738	-1.209623
C	2.448092	1.018386	0.169576
C	1.614818	-0.950132	-0.155754
C	0.337175	-0.101447	-0.018318
C	0.933958	1.299721	0.230721
C	2.838113	0.302042	1.476256
C	2.218303	-1.089575	1.254607
C	3.351350	2.173897	-0.236007
C	1.490351	-2.238686	-0.927061
C	3.077154	2.690171	-1.645422
C	3.257167	3.311685	0.775210
C	-1.677781	0.444482	-1.150299
C	-2.622173	-0.212981	-0.176820
C	-3.124259	-1.502720	-0.408999
C	-2.973573	0.458850	0.989341
C	-3.965851	-2.070114	0.544236
C	-2.789399	-2.265392	-1.657896
C	-3.813992	-0.117825	1.932084
C	-4.308958	-1.392045	1.707003
H	-0.263692	-0.451510	0.828256
H	0.628345	1.990454	-0.558536
H	0.624999	1.733061	1.182089
H	2.451434	0.808192	2.360524
H	3.924165	0.246716	1.577549
H	2.979157	-1.871848	1.260518
H	1.470917	-1.360084	2.001441
H	4.379025	1.791156	-0.213709
H	1.161305	-2.080159	-1.953486
H	2.447099	-2.761882	-0.956079
H	0.771465	-2.899316	-0.441231
H	3.811348	3.451518	-1.914443
H	3.138795	1.902510	-2.396056
H	2.091822	3.153442	-1.727597
H	2.258819	3.754509	0.789314
H	3.959579	4.107333	0.521699
H	3.491192	2.985912	1.789885
H	-2.078673	0.401290	-2.165884
H	-1.582008	1.508203	-0.897037
H	-2.576619	1.452980	1.163270
H	-4.363372	-3.063799	0.371824
H	-1.718056	-2.439361	-1.759261
H	-3.283430	-3.236599	-1.666318
H	-3.108638	-1.728555	-2.554856
H	-4.072532	0.422034	2.834081
H	-4.964061	-1.860940	2.430447

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	1.427741
O1	C4	1.425370
O2	C5	1.409299
O2	C13	1.412862
C3	C6	1.541262
C3	C9	1.521702
C3	C7	1.540350
C4	C8	1.540375
C4	C10	1.506910
C4	C5	1.539976
C5	C6	1.543192
C5	H21	1.095570
C6	H23	1.090110
C6	H22	1.092446
C7	C8	1.539445
C7	H25	1.092168
C7	H24	1.089788
C8	H27	1.090652
C8	H26	1.091277
C9	H28	1.096861
C9	C11	1.525835
C9	C12	1.525120
C10	H29	1.089473
C10	H30	1.090845
C10	H31	1.090532
C11	H33	1.089799
C11	H34	1.091903
C11	H32	1.091358
C12	H37	1.091083
C12	H35	1.092241
C12	H36	1.091195
C13	C14	1.507248
C13	H39	1.097641
C13	H38	1.092700
C14	C16	1.390960
C14	C15	1.403362
C15	C17	1.392433
C15	C18	1.501181
C16	H40	1.084490
C16	C19	1.388388
C17	C20	1.389074
C17	H41	1.084047
C18	H42	1.090099
C18	H44	1.092998
C18	H43	1.089670
C19	H45	1.082538
C19	C20	1.385384
C20	H46	1.082771

Solvation input


CPCM Dielectric	-0.01936285Eh
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	-852.12310605	Eh
Nuclear Repulsion	1666.93216581	Eh
Electronic Energy	-2519.05527186	Eh
One Electron Energy	-4468.33971290	Eh
Two Electron Energy	1949.28444104	Eh
Potential Energy	-1700.17706287	Eh
Kinetic Energy	848.05395683	Eh
Virial Ratio	2.00479822
Dispersion correction	-0.023986740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.82068	-11.35291	-0.53223
y	5.62536	-5.34699	0.27837
z	-0.16111	1.28263	1.12152
μ [Debye]			3.23375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12310605	Eh
Final Single Point Energy	-852.14709279
CPCM Dielectric	-0.01936285	Eh
Nuclear Repulsion	1666.93216581	Eh
Dispersion correction	-0.023986740	Eh

Report data

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