cinmethylin_CONF106_water

Title:	cinmethylin_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/266789
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

46
cinmethylin_CONF106_water
O	1.928308	0.221695	-0.934640
O	0.035406	-1.858454	-0.245350
C	1.829235	0.940822	0.298752
C	2.285364	-1.055256	-0.404741
C	1.098653	-1.340626	0.530337
C	0.847990	0.066807	1.109209
C	3.227379	0.728976	0.898559
C	3.504666	-0.725925	0.479425
C	1.367277	2.370761	0.064628
C	2.553282	-2.061271	-1.494676
C	1.255521	3.119462	1.388522
C	2.254984	3.139361	-0.908605
C	-1.214205	-1.949474	0.394222
C	-2.203039	-0.912997	-0.083236
C	-3.461632	-0.837520	0.530804
C	-1.899732	-0.050092	-1.130701
C	-4.374215	0.111897	0.080899
C	-3.821014	-1.756841	1.660473
C	-2.821592	0.892195	-1.568926
C	-4.063752	0.975900	-0.961082
H	1.365811	-2.064187	1.309277
H	-0.181435	0.395971	0.958458
H	1.044978	0.109628	2.179959
H	3.241947	0.876370	1.977817
H	3.956918	1.413036	0.462489
H	4.425186	-0.809491	-0.099714
H	3.591276	-1.409931	1.324465
H	0.361994	2.309904	-0.370156
H	2.790711	-3.030562	-1.055608
H	1.703897	-2.194157	-2.163346
H	3.411193	-1.755572	-2.094685
H	0.590079	2.617533	2.092280
H	2.229572	3.229375	1.869441
H	0.858619	4.122544	1.226113
H	3.256372	3.299456	-0.504551
H	1.827178	4.123308	-1.107087
H	2.359293	2.632344	-1.867902
H	-1.107291	-1.891819	1.484528
H	-1.620729	-2.947182	0.189423
H	-0.928751	-0.095764	-1.605376
H	-5.344874	0.175893	0.558663
H	-4.842625	-1.585197	1.996136
H	-3.739858	-2.807024	1.371698
H	-3.163211	-1.616657	2.521281
H	-2.563988	1.557866	-2.382698
H	-4.788822	1.708251	-1.292173

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	1.431159
O1	C4	1.427896
O2	C5	1.414330
O2	C13	1.406721
C3	C6	1.543886
C3	C7	1.536051
C3	C9	1.520837
C4	C8	1.541722
C4	C5	1.537560
C4	C10	1.507251
C5	C6	1.542333
C5	H21	1.096203
C6	H22	1.091234
C6	H23	1.089561
C7	C8	1.539253
C7	H25	1.091019
C7	H24	1.089374
C8	H26	1.090753
C8	H27	1.090623
C9	C12	1.525107
C9	C11	1.525037
C9	H28	1.096966
C10	H31	1.090630
C10	H29	1.090265
C10	H30	1.089143
C11	H33	1.091851
C11	H34	1.090909
C11	H32	1.090881
C12	H35	1.091635
C12	H36	1.091130
C12	H37	1.090045
C13	C14	1.509981
C13	H38	1.097051
C13	H39	1.096643
C14	C15	1.402426
C14	C16	1.390605
C15	C18	1.500153
C15	C17	1.391623
C16	C19	1.389162
C16	H40	1.081761
C17	C20	1.388745
C17	H41	1.083759
C18	H44	1.092404
C18	H43	1.092182
C18	H42	1.088954
C19	C20	1.385439
C19	H45	1.082452
C20	H46	1.082444

Solvation input


CPCM Dielectric	-0.02420237Eh
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	-852.10923225	Eh
Nuclear Repulsion	1683.95472078	Eh
Electronic Energy	-2536.06395302	Eh
One Electron Energy	-4502.75001974	Eh
Two Electron Energy	1966.68606672	Eh
Potential Energy	-1700.16804320	Eh
Kinetic Energy	848.05881095	Eh
Virial Ratio	2.00477611
Dispersion correction	-0.024320263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.52846	-8.38892	0.13954
y	5.93555	-6.17205	-0.23651
z	6.63913	-4.78238	1.85675
μ [Debye]			4.77081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10923225	Eh
CPCM Dielectric	-0.02420237	Eh
Nuclear Repulsion	1683.95472078	Eh
Dispersion correction	-0.024320263	Eh

Report data

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