cinmethylin_CONF99_water

Title:	cinmethylin_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375117
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_CONF99_water
O	1.838890	0.228566	-0.976977
O	-0.899111	1.108489	-0.178520
C	2.486833	1.085070	-0.032180
C	0.988651	-0.480397	-0.073616
C	0.200285	0.666960	0.594978
C	1.283753	1.762346	0.650607
C	3.080036	0.076434	0.966735
C	1.987908	-1.008597	0.975804
C	3.447928	2.038246	-0.727180
C	0.198645	-1.548755	-0.782244
C	4.113527	2.963219	0.286658
C	4.499588	1.324693	-1.570624
C	-2.165185	1.036394	0.456342
C	-2.744247	-0.352245	0.460185
C	-3.266546	-0.915518	-0.713158
C	-2.712896	-1.106641	1.628207
C	-3.714514	-2.232477	-0.678728
C	-3.344058	-0.131157	-1.990728
C	-3.174356	-2.416428	1.653452
C	-3.665590	-2.984166	0.488942
H	-0.137292	0.369287	1.592522
H	0.960667	2.635088	0.077941
H	1.501660	2.093788	1.665333
H	3.254623	0.521561	1.945640
H	4.031280	-0.324368	0.614156
H	2.384017	-1.976490	0.665466
H	1.521759	-1.148123	1.952010
H	2.844059	2.658906	-1.400132
H	-0.436123	-2.080020	-0.072909
H	-0.440156	-1.142371	-1.565876
H	0.870110	-2.279834	-1.234580
H	4.753254	3.687071	-0.220421
H	3.385743	3.527369	0.871764
H	4.742694	2.405892	0.983940
H	5.174526	0.724359	-0.957868
H	5.111802	2.055215	-2.100876
H	4.056283	0.668600	-2.319485
H	-2.815651	1.723439	-0.089339
H	-2.099422	1.410465	1.484476
H	-2.315089	-0.661521	2.533122
H	-4.115746	-2.677390	-1.581826
H	-3.752942	-0.738039	-2.797151
H	-3.984653	0.747212	-1.883488
H	-2.366010	0.230067	-2.310592
H	-3.137741	-2.988781	2.571294
H	-4.021906	-4.006363	0.487118

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	1.430409
O1	C4	1.428844
O2	C13	1.418165
O2	C5	1.414892
C3	C7	1.538528
C3	C9	1.521602
C3	C6	1.540228
C4	C8	1.542333
C4	C5	1.544334
C4	C10	1.505872
C5	H21	1.094377
C5	C6	1.541709
C6	H23	1.089498
C6	H22	1.092707
C7	H25	1.090788
C7	H24	1.089437
C7	C8	1.539519
C8	H26	1.090884
C8	H27	1.090752
C9	C12	1.525301
C9	C11	1.525275
C9	H28	1.096695
C10	H31	1.090848
C10	H29	1.090105
C10	H30	1.089630
C11	H33	1.091001
C11	H34	1.092093
C11	H32	1.091028
C12	H36	1.090704
C12	H35	1.091518
C12	H37	1.089849
C13	H39	1.096044
C13	C14	1.504542
C13	H38	1.092202
C14	C16	1.390817
C14	C15	1.402429
C15	C17	1.391489
C15	C18	1.501138
C16	C19	1.388929
C16	H40	1.084091
C17	H41	1.083753
C17	C20	1.389562
C18	H42	1.088949
C18	H43	1.092426
C18	H44	1.090584
C19	H45	1.082295
C19	C20	1.385540
C20	H46	1.082521

Solvation input


CPCM Dielectric	-0.02494416Eh
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	-852.10993855	Eh
Nuclear Repulsion	1672.43005206	Eh
Electronic Energy	-2524.53999061	Eh
One Electron Energy	-4479.70737932	Eh
Two Electron Energy	1955.16738871	Eh
Potential Energy	-1700.17091201	Eh
Kinetic Energy	848.06097346	Eh
Virial Ratio	2.00477438
Dispersion correction	-0.024925434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.04974	-14.18576	-0.13602
y	5.10371	-5.12844	-0.02474
z	-0.99975	2.43680	1.43705
μ [Debye]			3.66955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10993855	Eh
Final Single Point Energy	-852.13486398
CPCM Dielectric	-0.02494416	Eh
Nuclear Repulsion	1672.43005206	Eh
Dispersion correction	-0.024925434	Eh

Report data

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