cinmethylin_CONF3_octanol

Title:	cinmethylin_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375197
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_CONF3_octanol
O	2.250261	0.017100	-0.987423
O	-0.021139	-1.771724	-0.506988
C	1.894438	0.965114	0.020234
C	2.278080	-1.153856	-0.174806
C	0.855027	-1.166644	0.415868
C	0.612940	0.346123	0.612367
C	3.023401	0.769386	1.045561
C	3.243737	-0.751281	0.957943
C	1.769518	2.366622	-0.560588
C	2.692343	-2.371888	-0.958857
C	0.816108	2.444299	-1.749007
C	1.353490	3.357045	0.522976
C	-1.248087	-2.218172	0.025237
C	-2.224724	-1.116365	0.349651
C	-2.743420	-0.285891	-0.655989
C	-2.605231	-0.910666	1.670865
C	-3.621651	0.730746	-0.292231
C	-2.353825	-0.450750	-2.095852
C	-3.486491	0.103940	2.020145
C	-3.991442	0.932441	1.031423
H	0.828435	-1.718120	1.364379
H	-0.270951	0.668423	0.062934
H	0.460903	0.616470	1.657628
H	2.749208	1.107862	2.044463
H	3.916390	1.321513	0.743304
H	4.271617	-0.993200	0.682727
H	3.027902	-1.276053	1.889758
H	2.767289	2.654392	-0.913524
H	2.675197	-3.253715	-0.316580
H	2.038587	-2.564329	-1.808597
H	3.711004	-2.259483	-1.333626
H	1.102507	1.768775	-2.555232
H	-0.212837	2.212608	-1.464525
H	0.812781	3.455257	-2.160948
H	0.356701	3.133651	0.909527
H	1.324338	4.372182	0.123449
H	2.044786	3.362717	1.367290
H	-1.076221	-2.823678	0.925109
H	-1.673216	-2.888512	-0.727133
H	-2.201065	-1.556297	2.442517
H	-4.024562	1.379533	-1.061468
H	-1.333141	-0.111295	-2.280135
H	-2.404328	-1.491249	-2.420186
H	-3.010809	0.126433	-2.745140
H	-3.770496	0.246010	3.055077
H	-4.676275	1.732141	1.283943

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	1.425573
O1	C3	1.428535
O2	C13	1.409958
O2	C5	1.409061
C3	C7	1.537583
C3	C9	1.522230
C3	C6	1.541431
C4	C5	1.540824
C4	C8	1.541973
C4	C10	1.506636
C5	H21	1.097500
C5	C6	1.544565
C6	H23	1.090309
C6	H22	1.089503
C7	H24	1.089749
C7	H25	1.092535
C7	C8	1.539043
C8	H27	1.090986
C8	H26	1.091241
C9	H28	1.096778
C9	C11	1.525570
C9	C12	1.525820
C10	H29	1.091069
C10	H31	1.091218
C10	H30	1.089261
C11	H34	1.091670
C11	H32	1.090117
C11	H33	1.092400
C12	H36	1.091318
C12	H37	1.091233
C12	H35	1.092206
C13	H38	1.098155
C13	C14	1.507661
C13	H39	1.093687
C14	C16	1.390217
C14	C15	1.403583
C15	C18	1.500723
C15	C17	1.391819
C16	C19	1.388539
C16	H40	1.084268
C17	H41	1.083968
C17	C20	1.389059
C18	H42	1.091323
C18	H43	1.091046
C18	H44	1.089194
C19	H45	1.082556
C19	C20	1.385266
C20	H46	1.082720

Solvation input


CPCM Dielectric	-0.01934453Eh
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	-852.12157440	Eh
Nuclear Repulsion	1706.32698135	Eh
Electronic Energy	-2558.44855575	Eh
One Electron Energy	-4547.36679281	Eh
Two Electron Energy	1988.91823707	Eh
Potential Energy	-1700.17977794	Eh
Kinetic Energy	848.05820354	Eh
Virial Ratio	2.00479138
Dispersion correction	-0.025580712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.15964	-7.32915	-0.16951
y	6.90023	-6.88882	0.01141
z	-1.27769	2.54272	1.26503
μ [Debye]			3.24431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.1215744	Eh
Final Single Point Energy	-852.14715511
CPCM Dielectric	-0.01934453	Eh
Nuclear Repulsion	1706.32698135	Eh
Dispersion correction	-0.025580712	Eh

Report data

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