cinmethylin_CONF220_water

Title:	cinmethylin_CONF220_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375144
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_CONF220_water
O	2.078214	0.802966	-0.993702
O	-0.428720	-0.425594	0.081348
C	2.701891	0.919021	0.289233
C	1.754578	-0.587644	-0.946454
C	0.929048	-0.696925	0.348325
C	1.600214	0.380719	1.224503
C	3.794529	-0.167532	0.227268
C	3.119447	-1.233094	-0.653207
C	3.194828	2.339573	0.552485
C	1.088780	-1.052905	-2.215246
C	4.132333	2.848476	-0.542764
C	2.065211	3.347745	0.754395
C	-1.284055	-0.732130	1.165552
C	-2.707148	-0.645783	0.696570
C	-3.245035	-1.620818	-0.157551
C	-3.498237	0.423379	1.102505
C	-4.564459	-1.480219	-0.579051
C	-2.442200	-2.806562	-0.606255
C	-4.814913	0.548154	0.679539
C	-5.347286	-0.408452	-0.169990
H	1.018336	-1.701519	0.780210
H	0.872689	1.154387	1.473900
H	2.002540	-0.007164	2.159974
H	4.053392	-0.528937	1.222268
H	4.711168	0.200871	-0.232343
H	3.667441	-1.387599	-1.584170
H	3.021558	-2.204895	-0.169132
H	3.767022	2.283832	1.485424
H	1.769270	-0.957044	-3.062504
H	0.819405	-2.106324	-2.130433
H	0.182841	-0.492462	-2.443741
H	3.603950	3.003432	-1.484944
H	4.556903	3.809668	-0.250462
H	4.968161	2.176554	-0.735454
H	1.475528	3.146831	1.648347
H	1.384478	3.365751	-0.098766
H	2.475679	4.352560	0.865201
H	-1.125948	-0.037937	2.000143
H	-1.064047	-1.738626	1.546430
H	-3.075474	1.170158	1.764515
H	-4.989120	-2.228917	-1.237271
H	-2.038713	-3.364606	0.241258
H	-3.055514	-3.492821	-1.188687
H	-1.593346	-2.516359	-1.226772
H	-5.415122	1.385883	1.009740
H	-6.370770	-0.327307	-0.512837

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	1.431211
O1	C4	1.428555
O2	C5	1.410117
O2	C13	1.414588
C3	C9	1.526518
C3	C6	1.542139
C3	C7	1.542172
C4	C10	1.506515
C4	C8	1.538007
C4	C5	1.539446
C5	H21	1.097135
C5	C6	1.542553
C6	H23	1.089691
C6	H22	1.090896
C7	H25	1.089583
C7	H24	1.089793
C7	C8	1.538309
C8	H26	1.091266
C8	H27	1.090095
C9	H28	1.095850
C9	C12	1.527486
C9	C11	1.528878
C10	H29	1.090918
C10	H30	1.090618
C10	H31	1.089510
C11	H33	1.090683
C11	H34	1.089595
C11	H32	1.091285
C12	H37	1.091061
C12	H35	1.089607
C12	H36	1.091607
C13	H39	1.098411
C13	C14	1.500864
C13	H38	1.097016
C14	C16	1.390580
C14	C15	1.403402
C15	C17	1.392232
C15	C18	1.500623
C16	H40	1.083819
C16	C19	1.388562
C17	H41	1.083577
C17	C20	1.388825
C18	H44	1.090785
C18	H43	1.089189
C18	H42	1.092013
C19	C20	1.385718
C19	H45	1.082161
C20	H46	1.082427

Solvation input


CPCM Dielectric	-0.02746904Eh
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	-852.11054403	Eh
Nuclear Repulsion	1638.55240095	Eh
Electronic Energy	-2490.66294498	Eh
One Electron Energy	-4412.08569090	Eh
Two Electron Energy	1921.42274592	Eh
Potential Energy	-1700.16877477	Eh
Kinetic Energy	848.05823074	Eh
Virial Ratio	2.00477834
Dispersion correction	-0.022773668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.69609	-14.06174	0.63434
y	2.64560	-3.71551	-1.06991
z	-0.10077	1.38530	1.28453
μ [Debye]			4.54485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11054403	Eh
Final Single Point Energy	-852.13331769
CPCM Dielectric	-0.02746904	Eh
Nuclear Repulsion	1638.55240095	Eh
Dispersion correction	-0.022773668	Eh

Report data

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