cinmethylin_CONF105_water

Title:	cinmethylin_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375173
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_CONF105_water
O	2.128677	-0.090349	-1.121147
O	-0.291154	-0.790594	0.438686
C	2.546955	0.951592	-0.233807
C	2.014099	-1.145502	-0.164738
C	1.032844	-0.550892	0.860863
C	1.426760	0.940104	0.821638
C	3.800898	0.337819	0.413077
C	3.406789	-1.147542	0.490550
C	2.772159	2.256586	-0.982854
C	1.610770	-2.446564	-0.809056
C	1.547479	2.725021	-1.763204
C	3.245649	3.344554	-0.023873
C	-1.262873	-0.343816	1.364100
C	-2.622661	-0.664338	0.817980
C	-3.155947	0.060240	-0.258588
C	-3.349588	-1.712456	1.371249
C	-4.411438	-0.298042	-0.742083
C	-2.409023	1.202918	-0.884013
C	-4.601636	-2.057647	0.880733
C	-5.132140	-1.345943	-0.183220
H	1.184281	-0.994140	1.853402
H	0.580472	1.550346	0.498678
H	1.755248	1.321221	1.787984
H	4.020540	0.775260	1.386281
H	4.676118	0.489288	-0.222323
H	4.090638	-1.774481	-0.083573
H	3.383078	-1.539084	1.507771
H	3.579192	2.072178	-1.701760
H	0.679292	-2.365927	-1.367973
H	2.387107	-2.792583	-1.492647
H	1.479626	-3.215415	-0.047062
H	1.202655	1.981551	-2.481761
H	0.710597	2.967096	-1.105106
H	1.785789	3.630258	-2.323978
H	2.482603	3.582120	0.720250
H	3.466150	4.263866	-0.568095
H	4.153197	3.057641	0.508534
H	-1.168511	0.734444	1.545211
H	-1.120191	-0.839302	2.333395
H	-2.927756	-2.265606	2.202143
H	-4.834483	0.256880	-1.571008
H	-1.466099	0.880527	-1.326929
H	-3.000588	1.669887	-1.669940
H	-2.167733	1.975294	-0.150916
H	-5.154055	-2.874813	1.325706
H	-6.106055	-1.601597	-0.580478

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	C4	1.428704
O1	C3	1.431073
O2	C5	1.410199
O2	C13	1.414298
C3	C6	1.539134
C3	C9	1.521446
C3	C7	1.538684
C4	C10	1.506845
C4	C8	1.539153
C4	C5	1.538922
C5	H21	1.097513
C5	C6	1.542653
C6	H23	1.089486
C6	H22	1.092200
C7	C8	1.538708
C7	H24	1.089368
C7	H25	1.092102
C8	H26	1.091017
C8	H27	1.090232
C9	H28	1.096419
C9	C11	1.525850
C9	C12	1.525618
C10	H30	1.090745
C10	H31	1.090397
C10	H29	1.089285
C11	H32	1.089943
C11	H34	1.091198
C11	H33	1.091817
C12	H37	1.090605
C12	H35	1.091969
C12	H36	1.090840
C13	H38	1.097429
C13	H39	1.097906
C13	C14	1.500002
C14	C16	1.390353
C14	C15	1.402999
C15	C17	1.392261
C15	C18	1.501587
C16	C19	1.388304
C16	H40	1.083652
C17	H41	1.083523
C17	C20	1.389185
C18	H42	1.090512
C18	H43	1.088894
C18	H44	1.091887
C19	H45	1.082094
C19	C20	1.385624
C20	H46	1.082443

Solvation input


CPCM Dielectric	-0.02663367Eh
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	-852.11322772	Eh
Nuclear Repulsion	1653.99519795	Eh
Electronic Energy	-2506.10842567	Eh
One Electron Energy	-4442.88251134	Eh
Two Electron Energy	1936.77408567	Eh
Potential Energy	-1700.18349508	Eh
Kinetic Energy	848.07026736	Eh
Virial Ratio	2.00476725
Dispersion correction	-0.023542241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.79531	-12.23406	0.56125
y	10.41431	-9.85270	0.56162
z	-0.94931	2.38652	1.43721
μ [Debye]			4.17350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.11322772	Eh
Final Single Point Energy	-852.13676996
CPCM Dielectric	-0.02663367	Eh
Nuclear Repulsion	1653.99519795	Eh
Dispersion correction	-0.023542241	Eh

Report data

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