cinmethylin_CONF51_water

Title:	cinmethylin_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375135
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_CONF51_water
O	2.093933	0.138372	-1.019479
O	0.048097	-1.784192	-0.156954
C	2.037167	0.944650	0.161957
C	2.343580	-1.123950	-0.399540
C	1.144874	-1.249711	0.556721
C	0.965663	0.218451	0.998961
C	3.401362	0.652063	0.809193
C	3.587568	-0.834180	0.460452
C	1.784061	2.406679	-0.174982
C	2.523403	-2.220760	-1.417050
C	0.523261	2.638322	-1.001311
C	1.741436	3.244477	1.099216
C	-1.170318	-1.830844	0.546454
C	-2.192262	-0.852237	0.022156
C	-3.403371	-0.695298	0.711741
C	-1.965353	-0.122366	-1.138792
C	-4.343128	0.206962	0.223109
C	-3.683218	-1.479446	1.959601
C	-2.913538	0.774354	-1.614790
C	-4.106423	0.942934	-0.930783
H	1.378943	-1.906106	1.402902
H	-0.036463	0.584256	0.770390
H	1.120347	0.349595	2.069470
H	3.403650	0.845185	1.881209
H	4.180422	1.271735	0.359770
H	4.494619	-0.999850	-0.122589
H	3.642066	-1.483042	1.335201
H	2.642115	2.745001	-0.767926
H	2.680921	-3.174804	-0.913073
H	1.663699	-2.326408	-2.077342
H	3.402462	-2.027024	-2.033055
H	0.447675	3.692156	-1.274542
H	0.517167	2.064560	-1.928076
H	-0.380402	2.386941	-0.443391
H	0.899729	2.961616	1.734975
H	1.623963	4.301391	0.855872
H	2.653361	3.146566	1.689292
H	-1.013556	-1.665151	1.619169
H	-1.572280	-2.847653	0.459285
H	-1.032623	-0.236380	-1.674847
H	-5.276932	0.334840	0.758046
H	-2.972853	-1.242222	2.755000
H	-4.682304	-1.269843	2.338769
H	-3.613803	-2.555676	1.787256
H	-2.714394	1.338325	-2.517036
H	-4.851256	1.641506	-1.289664

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	1.428322
O1	C3	1.431467
O2	C13	1.407656
O2	C5	1.413479
C3	C6	1.541448
C3	C9	1.521552
C3	C7	1.538034
C4	C8	1.539824
C4	C5	1.538554
C4	C10	1.506869
C5	C6	1.543759
C5	H21	1.096205
C6	H23	1.089548
C6	H22	1.091015
C7	H25	1.092204
C7	H24	1.089275
C7	C8	1.537924
C8	H26	1.090928
C8	H27	1.090494
C9	H28	1.096495
C9	C12	1.525550
C9	C11	1.525154
C10	H31	1.090752
C10	H29	1.090415
C10	H30	1.089146
C11	H34	1.091363
C11	H32	1.091299
C11	H33	1.090015
C12	H35	1.092095
C12	H36	1.090909
C12	H37	1.090589
C13	C14	1.508950
C13	H39	1.096847
C13	H38	1.096698
C14	C16	1.389964
C14	C15	1.402477
C15	C18	1.500119
C15	C17	1.391394
C16	C19	1.389149
C16	H40	1.081822
C17	C20	1.388939
C17	H41	1.083744
C18	H44	1.092150
C18	H43	1.088979
C18	H42	1.092499
C19	H45	1.082483
C19	C20	1.385373
C20	H46	1.082393

Solvation input


CPCM Dielectric	-0.02448907Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-852.10994341	Eh
Nuclear Repulsion	1689.09341631	Eh
Electronic Energy	-2541.20335972	Eh
One Electron Energy	-4513.05090723	Eh
Two Electron Energy	1971.84754752	Eh
Potential Energy	-1700.17252778	Eh
Kinetic Energy	848.06258437	Eh
Virial Ratio	2.00477248
Dispersion correction	-0.024956558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.56731	-6.34475	0.22257
y	5.61829	-5.73472	-0.11643
z	6.47365	-4.58634	1.88731
μ [Debye]			4.83946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10994341	Eh
Final Single Point Energy	-852.13489997
CPCM Dielectric	-0.02448907	Eh
Nuclear Repulsion	1689.09341631	Eh
Dispersion correction	-0.024956558	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License