cinmethylin_CONF222_water

Title:	cinmethylin_CONF222_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375143
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_CONF222_water
O	2.068335	0.750965	-0.979828
O	-0.379712	-0.554180	0.071742
C	2.657454	0.941267	0.310243
C	1.832092	-0.655094	-0.900469
C	0.980170	-0.776133	0.374057
C	1.583767	0.344569	1.244992
C	3.823390	-0.066669	0.291340
C	3.226415	-1.206277	-0.552993
C	3.033886	2.401937	0.544574
C	1.228853	-1.197451	-2.169922
C	3.991588	2.943469	-0.517049
C	1.823149	3.328653	0.642587
C	-1.249395	-0.964027	1.109120
C	-2.666628	-0.722146	0.678903
C	-3.282038	-1.539991	-0.280699
C	-3.372432	0.341532	1.230533
C	-4.593450	-1.256639	-0.652467
C	-2.570579	-2.712103	-0.890822
C	-4.681740	0.609883	0.854707
C	-5.292201	-0.193956	-0.094528
H	1.097881	-1.769348	0.824046
H	0.810440	1.073746	1.489717
H	2.007692	-0.012399	2.183112
H	4.102755	-0.373923	1.298811
H	4.713883	0.346632	-0.180953
H	3.802269	-1.371169	-1.465036
H	3.173109	-2.159523	-0.026687
H	3.554170	2.423042	1.508752
H	0.300198	-0.695389	-2.439059
H	1.925275	-1.091299	-3.002752
H	1.015110	-2.260802	-2.056254
H	3.508976	3.021863	-1.492678
H	4.323740	3.945111	-0.241381
H	4.886426	2.333704	-0.636081
H	1.200269	3.274210	-0.252155
H	2.152420	4.363645	0.746309
H	1.191417	3.110624	1.502986
H	-1.046468	-0.409595	2.033971
H	-1.088253	-2.026557	1.336225
H	-2.888182	0.967194	1.971243
H	-5.078556	-1.884231	-1.390608
H	-2.276225	-3.440389	-0.132136
H	-3.210128	-3.225335	-1.607294
H	-1.661075	-2.415024	-1.413302
H	-5.216201	1.439522	1.298513
H	-6.312078	-0.000101	-0.401075

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	1.430929
O1	C4	1.427974
O2	C5	1.410651
O2	C13	1.414382
C3	C9	1.526489
C3	C6	1.543570
C3	C7	1.541330
C4	C10	1.506506
C4	C8	1.539051
C4	C5	1.537803
C5	H21	1.096732
C5	C6	1.542346
C6	H23	1.089591
C6	H22	1.090699
C7	H25	1.089429
C7	H24	1.089701
C7	C8	1.538825
C8	H26	1.091155
C8	H27	1.090191
C9	H28	1.095801
C9	C12	1.527839
C9	C11	1.528886
C10	H30	1.090815
C10	H31	1.090560
C10	H29	1.089450
C11	H33	1.090690
C11	H34	1.089365
C11	H32	1.091289
C12	H37	1.089453
C12	H36	1.091048
C12	H35	1.091562
C13	H39	1.098414
C13	H38	1.097235
C13	C14	1.500714
C14	C16	1.390635
C14	C15	1.403010
C15	C17	1.392229
C15	C18	1.500757
C16	C19	1.388361
C16	H40	1.083791
C17	H41	1.083537
C17	C20	1.388828
C18	H44	1.090155
C18	H43	1.088927
C18	H42	1.092085
C19	H45	1.082087
C19	C20	1.385593
C20	H46	1.082451

Solvation input


CPCM Dielectric	-0.02750209Eh
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	-852.11037261	Eh
Nuclear Repulsion	1639.79031486	Eh
Electronic Energy	-2491.90068748	Eh
One Electron Energy	-4414.62600315	Eh
Two Electron Energy	1922.72531567	Eh
Potential Energy	-1700.17542697	Eh
Kinetic Energy	848.06505435	Eh
Virial Ratio	2.00477006
Dispersion correction	-0.022711249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.10908	-13.47898	0.63010
y	2.81275	-3.87150	-1.05874
z	-0.48817	1.76655	1.27838
μ [Debye]			4.51283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11037261	Eh
Final Single Point Energy	-852.13308386
CPCM Dielectric	-0.02750209	Eh
Nuclear Repulsion	1639.79031486	Eh
Dispersion correction	-0.022711249	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License