cinmethylin_CONF21_water

Title:	cinmethylin_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375145
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_CONF21_water
O	2.513162	-0.044905	-0.803218
O	-0.404575	-0.185611	-1.212401
C	2.450084	1.010257	0.159657
C	1.624207	-0.962587	-0.167088
C	0.343580	-0.123176	-0.016036
C	0.933969	1.275707	0.255130
C	2.874182	0.286223	1.449417
C	2.240670	-1.099810	1.238830
C	3.331378	2.181778	-0.247600
C	1.498772	-2.253746	-0.934341
C	3.029155	2.712827	-1.645633
C	3.233189	3.303681	0.780829
C	-1.665800	0.452977	-1.144174
C	-2.615083	-0.201272	-0.174681
C	-3.116235	-1.491715	-0.402164
C	-2.982410	0.483146	0.979776
C	-3.981096	-2.044947	0.539349
C	-2.740783	-2.282603	-1.621370
C	-3.841808	-0.080860	1.912514
C	-4.341635	-1.354179	1.688974
H	-0.257369	-0.490239	0.822714
H	0.606776	1.986999	-0.506262
H	0.642979	1.679379	1.224497
H	2.518534	0.790475	2.347000
H	3.962617	0.225349	1.513100
H	2.992186	-1.890584	1.244723
H	1.494276	-1.356218	1.991075
H	4.364698	1.814745	-0.243994
H	1.171513	-2.100658	-1.961967
H	2.452824	-2.781336	-0.957377
H	0.775001	-2.906680	-0.445547
H	3.728194	3.510708	-1.899900
H	3.123085	1.944225	-2.412319
H	2.024357	3.133562	-1.714481
H	2.227441	3.727533	0.814709
H	3.918558	4.113732	0.527935
H	3.486664	2.965536	1.786377
H	-2.069535	0.422366	-2.158712
H	-1.555598	1.511965	-0.881012
H	-2.583717	1.476874	1.149975
H	-4.381351	-3.037332	0.367224
H	-1.713797	-2.645900	-1.566693
H	-3.387535	-3.150885	-1.734095
H	-2.820671	-1.691239	-2.534430
H	-4.113247	0.468202	2.804728
H	-5.014080	-1.811117	2.403628

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	1.429851
O1	C4	1.427250
O2	C5	1.412418
O2	C13	1.415323
C3	C6	1.542136
C3	C9	1.521512
C3	C7	1.538689
C4	C8	1.541253
C4	C10	1.507151
C4	C5	1.538646
C5	C6	1.542389
C5	H21	1.095160
C6	H23	1.089632
C6	H22	1.092112
C7	C8	1.538432
C7	H25	1.091994
C7	H24	1.089225
C8	H27	1.090285
C8	H26	1.090933
C9	H28	1.096575
C9	C11	1.525729
C9	C12	1.525114
C10	H29	1.089289
C10	H30	1.090457
C10	H31	1.090453
C11	H33	1.089669
C11	H34	1.091502
C11	H32	1.090835
C12	H37	1.090742
C12	H35	1.091937
C12	H36	1.090811
C13	C14	1.506352
C13	H39	1.096747
C13	H38	1.092349
C14	C16	1.391448
C14	C15	1.402906
C15	C17	1.393017
C15	C18	1.500977
C16	H40	1.084167
C16	C19	1.388045
C17	C20	1.388808
C17	H41	1.083817
C18	H42	1.090722
C18	H44	1.090767
C18	H43	1.088535
C19	H45	1.082217
C19	C20	1.386051
C20	H46	1.082453

Solvation input


CPCM Dielectric	-0.02481688Eh
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	-852.11227683	Eh
Nuclear Repulsion	1667.51660083	Eh
Electronic Energy	-2519.62887766	Eh
One Electron Energy	-4469.69072042	Eh
Two Electron Energy	1950.06184276	Eh
Potential Energy	-1700.17917176	Eh
Kinetic Energy	848.06689493	Eh
Virial Ratio	2.00477012
Dispersion correction	-0.024026932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.84748	-11.40385	-0.55636
y	5.54008	-5.23658	0.30350
z	-0.01023	1.28492	1.27469
μ [Debye]			3.61836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11227683	Eh
Final Single Point Energy	-852.13630376
CPCM Dielectric	-0.02481688	Eh
Nuclear Repulsion	1667.51660083	Eh
Dispersion correction	-0.024026932	Eh

Report data

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