cinmethylin_CONF91_water

Title:	cinmethylin_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375121
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_CONF91_water
O	1.911237	0.069182	-0.966642
O	-0.769737	1.087740	-0.132949
C	2.606925	0.891137	-0.025317
C	1.033803	-0.599874	-0.059572
C	0.312847	0.582426	0.624850
C	1.449863	1.622499	0.679171
C	3.159079	-0.155289	0.958450
C	2.015380	-1.184396	0.976360
C	3.650147	1.753285	-0.719259
C	0.185486	-1.619469	-0.772445
C	3.080015	2.587285	-1.861934
C	4.361894	2.647927	0.290253
C	-2.034470	1.052895	0.506676
C	-2.665237	-0.312655	0.491124
C	-3.223879	-0.831898	-0.685593
C	-2.642224	-1.093032	1.641963
C	-3.722880	-2.130648	-0.670802
C	-3.284332	-0.020784	-1.947430
C	-3.147776	-2.386617	1.646241
C	-3.682620	-2.908881	0.479663
H	-0.029856	0.295170	1.623578
H	1.152145	2.520512	0.134702
H	1.701379	1.922833	1.695867
H	3.374524	0.267473	1.938803
H	4.084045	-0.590621	0.574825
H	2.358336	-2.169969	0.658416
H	1.553634	-1.303294	1.957174
H	4.394743	1.069018	-1.143556
H	-0.473399	-2.124495	-0.066235
H	-0.433266	-1.172254	-1.549696
H	0.817444	-2.379142	-1.234586
H	3.879974	3.140655	-2.355614
H	2.592919	1.976450	-2.621650
H	2.354616	3.322120	-1.508166
H	5.158425	3.213115	-0.195714
H	4.817044	2.075357	1.099559
H	3.676190	3.371035	0.736984
H	-2.660842	1.773308	-0.024029
H	-1.949711	1.407217	1.540445
H	-2.213522	-0.682223	2.549017
H	-4.155320	-2.540449	-1.576142
H	-2.297302	0.316971	-2.265896
H	-3.715022	-0.599622	-2.763130
H	-3.897844	0.874175	-1.819723
H	-3.115223	-2.980657	2.550304
H	-4.077810	-3.916541	0.462571

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	1.430274
O1	C4	1.428392
O2	C5	1.414775
O2	C13	1.417704
C3	C9	1.520910
C3	C7	1.538726
C3	C6	1.539476
C4	C8	1.542178
C4	C5	1.544683
C4	C10	1.505790
C5	H21	1.094266
C5	C6	1.541917
C6	H22	1.091563
C6	H23	1.089556
C7	C8	1.538645
C7	H24	1.089145
C7	H25	1.091899
C8	H26	1.090899
C8	H27	1.090570
C9	C11	1.525225
C9	C12	1.525150
C9	H28	1.096664
C10	H31	1.090893
C10	H29	1.089914
C10	H30	1.089484
C11	H32	1.090813
C11	H34	1.091484
C11	H33	1.089748
C12	H36	1.090859
C12	H37	1.092082
C12	H35	1.090900
C13	H38	1.092238
C13	H39	1.096087
C13	C14	1.504272
C14	C16	1.390665
C14	C15	1.402269
C15	C17	1.391392
C15	C18	1.501264
C16	H40	1.084111
C16	C19	1.388871
C17	H41	1.083781
C17	C20	1.389546
C18	H42	1.090746
C18	H44	1.092546
C18	H43	1.088997
C19	H45	1.082254
C19	C20	1.385540
C20	H46	1.082518

Solvation input


CPCM Dielectric	-0.02498315Eh
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	-852.10990775	Eh
Nuclear Repulsion	1679.10117074	Eh
Electronic Energy	-2531.21107849	Eh
One Electron Energy	-4493.07555919	Eh
Two Electron Energy	1961.86448070	Eh
Potential Energy	-1700.18060366	Eh
Kinetic Energy	848.07069591	Eh
Virial Ratio	2.00476282
Dispersion correction	-0.025091303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.05728	-12.15163	-0.09435
y	6.63346	-6.70529	-0.07183
z	-1.46917	2.90943	1.44026
μ [Debye]			3.67323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.10990775	Eh
Final Single Point Energy	-852.13499905
CPCM Dielectric	-0.02498315	Eh
Nuclear Repulsion	1679.10117074	Eh
Dispersion correction	-0.025091303	Eh

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