cinmethylin_CONF83_water

Title:	cinmethylin_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375124
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_CONF83_water
O	1.947806	0.040050	-0.947853
O	-0.767600	1.061487	-0.254695
C	2.603453	0.899594	-0.009851
C	1.041586	-0.602131	-0.047753
C	0.289223	0.599354	0.564815
C	1.417568	1.648519	0.625023
C	3.125798	-0.108817	1.027581
C	1.985932	-1.141540	1.044922
C	3.670994	1.743764	-0.688455
C	0.221463	-1.652831	-0.747333
C	3.144653	2.554258	-1.867975
C	4.352351	2.656148	0.326621
C	-2.049716	1.073845	0.351096
C	-2.678373	-0.290784	0.431572
C	-3.217862	-0.903717	-0.708805
C	-2.674549	-0.976782	1.641148
C	-3.714603	-2.198833	-0.598330
C	-3.266570	-0.194279	-2.030790
C	-3.176379	-2.268035	1.740264
C	-3.691028	-2.883168	0.610598
H	-0.088610	0.346975	1.559882
H	1.135704	2.526455	0.041049
H	1.628845	1.985494	1.639659
H	3.308397	0.347825	1.999765
H	4.064688	-0.553112	0.689837
H	2.341754	-2.138146	0.779688
H	1.488618	-1.223208	2.012199
H	4.427340	1.047914	-1.070221
H	-0.463577	-2.125342	-0.043097
H	-0.367987	-1.243437	-1.567347
H	0.868157	-2.433762	-1.150984
H	2.697938	1.926130	-2.638848
H	2.397573	3.287360	-1.558560
H	3.961943	3.107119	-2.334286
H	4.779720	2.097185	1.160099
H	3.655865	3.389622	0.738627
H	5.165960	3.209956	-0.144049
H	-2.662211	1.745491	-0.253804
H	-1.994317	1.511834	1.354290
H	-2.266965	-0.491881	2.520869
H	-4.129388	-2.681533	-1.475386
H	-2.282774	0.149620	-2.350353
H	-3.656771	-0.847423	-2.810031
H	-3.910876	0.686248	-1.988828
H	-3.161146	-2.787139	2.689725
H	-4.082219	-3.890868	0.667019

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	1.431271
O1	C4	1.429619
O2	C13	1.418082
O2	C5	1.414934
C3	C9	1.520779
C3	C6	1.539570
C3	C7	1.538181
C4	C8	1.541652
C4	C5	1.544298
C4	C10	1.505319
C5	H21	1.093897
C5	C6	1.541926
C6	H22	1.091442
C6	H23	1.089806
C7	H25	1.092238
C7	H24	1.089498
C7	C8	1.538217
C8	H26	1.090955
C8	H27	1.090695
C9	C11	1.524862
C9	C12	1.525474
C9	H28	1.096363
C10	H31	1.091330
C10	H29	1.090181
C10	H30	1.089715
C11	H34	1.091359
C11	H33	1.091469
C11	H32	1.090112
C12	H35	1.090766
C12	H36	1.092166
C12	H37	1.090960
C13	H39	1.096039
C13	C14	1.504626
C13	H38	1.091862
C14	C16	1.390569
C14	C15	1.402567
C15	C17	1.391503
C15	C18	1.501106
C16	C19	1.388881
C16	H40	1.084049
C17	H41	1.083639
C17	C20	1.389380
C18	H43	1.089069
C18	H44	1.091888
C18	H42	1.090065
C19	H45	1.082209
C19	C20	1.385423
C20	H46	1.082438

Solvation input


CPCM Dielectric	-0.02511005Eh
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	-852.10990276	Eh
Nuclear Repulsion	1678.01895056	Eh
Electronic Energy	-2530.12885332	Eh
One Electron Energy	-4490.91411633	Eh
Two Electron Energy	1960.78526301	Eh
Potential Energy	-1700.17786908	Eh
Kinetic Energy	848.06796631	Eh
Virial Ratio	2.00476605
Dispersion correction	-0.025037421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.04103	-12.19455	-0.15352
y	6.53063	-6.54072	-0.01009
z	-1.38538	2.83452	1.44914
μ [Debye]			3.70411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10990276	Eh
Final Single Point Energy	-852.13494018
CPCM Dielectric	-0.02511005	Eh
Nuclear Repulsion	1678.01895056	Eh
Dispersion correction	-0.025037421	Eh

Report data

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