cinmethylin_CONF146_water

Title:	cinmethylin_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375157
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_CONF146_water
O	2.433515	-0.088561	-1.017745
O	-0.283853	-0.620015	0.097473
C	2.713553	0.989711	-0.119540
C	2.084786	-1.080257	-0.052270
C	0.953758	-0.394090	0.735301
C	1.406104	1.079705	0.689689
C	3.785300	0.371969	0.796573
C	3.320599	-1.093268	0.865032
C	3.149694	2.236232	-0.874749
C	1.756160	-2.402081	-0.695771
C	2.142842	2.697961	-1.923352
C	3.461818	3.366048	0.101243
C	-1.379093	-0.164834	0.847971
C	-2.677628	-0.613179	0.237824
C	-3.874416	-0.236788	0.867169
C	-2.725406	-1.391909	-0.913062
C	-5.083369	-0.656147	0.322720
C	-3.856198	0.601087	2.111036
C	-3.942319	-1.803723	-1.443461
C	-5.126138	-1.435455	-0.825817
H	0.903560	-0.780171	1.760871
H	0.662722	1.690500	0.172355
H	1.553760	1.511408	1.678998
H	3.825660	0.855662	1.771944
H	4.775347	0.459099	0.343992
H	4.075522	-1.772790	0.466869
H	3.082113	-1.429023	1.874469
H	4.080650	1.978657	-1.393454
H	2.634534	-2.812961	-1.195559
H	1.445770	-3.120241	0.063810
H	0.955302	-2.324408	-1.430774
H	1.925658	1.925965	-2.661556
H	1.197569	3.007080	-1.473917
H	2.537371	3.560069	-2.463529
H	2.570885	3.680131	0.649172
H	3.838744	4.238868	-0.433637
H	4.219472	3.080482	0.831919
H	-1.373047	0.931837	0.929385
H	-1.314562	-0.542075	1.880027
H	-1.813315	-1.690771	-1.411482
H	-6.007535	-0.367469	0.809405
H	-4.866115	0.790882	2.471475
H	-3.303205	0.116846	2.919048
H	-3.379032	1.568784	1.939998
H	-3.958906	-2.411199	-2.339138
H	-6.078659	-1.750808	-1.231655

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	1.431036
O1	C4	1.427310
O2	C13	1.403562
O2	C5	1.410513
C3	C6	1.540251
C3	C9	1.521307
C3	C7	1.539321
C4	C10	1.506422
C4	C8	1.539106
C4	C5	1.539584
C5	C6	1.542326
C5	H21	1.096983
C6	H23	1.089450
C6	H22	1.092393
C7	H25	1.092069
C7	H24	1.089466
C7	C8	1.538686
C8	H27	1.090216
C8	H26	1.090960
C9	H28	1.096394
C9	C11	1.525291
C9	C12	1.525276
C10	H30	1.090440
C10	H29	1.090941
C10	H31	1.089787
C11	H34	1.091180
C11	H32	1.089996
C11	H33	1.091370
C12	H36	1.090864
C12	H37	1.090631
C12	H35	1.092079
C13	H39	1.100734
C13	H38	1.099705
C13	C14	1.503159
C14	C16	1.390411
C14	C15	1.403584
C15	C18	1.499857
C15	C17	1.390631
C16	C19	1.389889
C16	H40	1.081504
C17	C20	1.388628
C17	H41	1.083642
C18	H44	1.092419
C18	H42	1.088977
C18	H43	1.092325
C19	H45	1.082377
C19	C20	1.385111
C20	H46	1.082335

Solvation input


CPCM Dielectric	-0.02614502Eh
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	-852.11290086	Eh
Nuclear Repulsion	1627.40287863	Eh
Electronic Energy	-2479.51577950	Eh
One Electron Energy	-4389.44763216	Eh
Two Electron Energy	1909.93185266	Eh
Potential Energy	-1700.17091425	Eh
Kinetic Energy	848.05801339	Eh
Virial Ratio	2.00478138
Dispersion correction	-0.022056295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.47214	-11.14937	0.32277
y	9.74183	-9.14473	0.59710
z	4.36285	-2.50824	1.85461
μ [Debye]			5.01983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11290086	Eh
Final Single Point Energy	-852.13495716
CPCM Dielectric	-0.02614502	Eh
Nuclear Repulsion	1627.40287863	Eh
Dispersion correction	-0.022056295	Eh

Report data

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