cinmethylin_CONF4_water

Title:	cinmethylin_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375136
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_CONF4_water
O	2.163389	0.023178	-1.038474
O	-0.012379	-1.836188	-0.418286
C	1.864468	0.943606	0.017137
C	2.289790	-1.161651	-0.249492
C	0.918940	-1.225476	0.449427
C	0.656826	0.274949	0.700263
C	3.080410	0.764873	0.938806
C	3.329566	-0.747318	0.811221
C	1.646258	2.352189	-0.514957
C	2.685918	-2.356128	-1.078436
C	0.577485	2.433773	-1.600717
C	1.309475	3.299004	0.633679
C	-1.234372	-2.220508	0.178135
C	-2.200461	-1.084325	0.403349
C	-2.671416	-0.307370	-0.666170
C	-2.622898	-0.795921	1.696819
C	-3.534418	0.750499	-0.391678
C	-2.247241	-0.562378	-2.083323
C	-3.492398	0.255391	1.955672
C	-3.942040	1.038753	0.904245
H	0.977264	-1.799540	1.382255
H	-0.277042	0.588646	0.236512
H	0.590225	0.517333	1.761043
H	2.881361	1.084040	1.961253
H	3.929119	1.344957	0.569240
H	4.337889	-0.960848	0.452822
H	3.197812	-1.290238	1.748115
H	2.597128	2.678912	-0.952830
H	3.673171	-2.206613	-1.518137
H	2.742489	-3.242459	-0.445052
H	1.984014	-2.563917	-1.884855
H	0.801465	1.795305	-2.455601
H	-0.410011	2.157708	-1.223180
H	0.501755	3.456752	-1.973142
H	0.359733	3.033882	1.103539
H	1.216716	4.323386	0.270305
H	2.077325	3.297305	1.408687
H	-1.047786	-2.731405	1.131298
H	-1.676969	-2.959794	-0.495395
H	-2.257970	-1.401752	2.518430
H	-3.896441	1.359730	-1.211879
H	-2.943887	-0.100197	-2.782256
H	-1.257800	-0.146004	-2.287949
H	-2.201370	-1.627052	-2.317916
H	-3.809155	0.462047	2.969822
H	-4.613881	1.867748	1.087024

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	1.429087
O1	C3	1.432081
O2	C13	1.413042
O2	C5	1.411825
C3	C6	1.540183
C3	C9	1.521462
C3	C7	1.536208
C4	C5	1.540062
C4	C8	1.542050
C4	C10	1.506931
C5	C6	1.543664
C5	H21	1.096868
C6	H23	1.090156
C6	H22	1.088844
C7	H25	1.092421
C7	H24	1.089443
C7	C8	1.537881
C8	H27	1.090822
C8	H26	1.091220
C9	H28	1.096647
C9	C12	1.526187
C9	C11	1.525715
C10	H29	1.091036
C10	H30	1.090852
C10	H31	1.089108
C11	H33	1.092655
C11	H34	1.091293
C11	H32	1.090245
C12	H37	1.090978
C12	H36	1.090873
C12	H35	1.092277
C13	C14	1.508297
C13	H38	1.097429
C13	H39	1.093654
C14	C16	1.390933
C14	C15	1.403328
C15	C18	1.501092
C15	C17	1.392553
C16	H40	1.084089
C16	C19	1.388630
C17	H41	1.083952
C17	C20	1.388763
C18	H42	1.089695
C18	H44	1.091178
C18	H43	1.092809
C19	H45	1.082378
C19	C20	1.386121
C20	H46	1.082595

Solvation input


CPCM Dielectric	-0.02430387Eh
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	-852.11019360	Eh
Nuclear Repulsion	1712.09889601	Eh
Electronic Energy	-2564.20908960	Eh
One Electron Energy	-4559.15517990	Eh
Two Electron Energy	1994.94609030	Eh
Potential Energy	-1700.16297062	Eh
Kinetic Energy	848.05277703	Eh
Virial Ratio	2.00478439
Dispersion correction	-0.025937169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.14484	-7.20559	-0.06074
y	6.67543	-6.65638	0.01904
z	-1.00057	2.42612	1.42554
μ [Debye]			3.62705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.1101936	Eh
Final Single Point Energy	-852.13613076
CPCM Dielectric	-0.02430387	Eh
Nuclear Repulsion	1712.09889601	Eh
Dispersion correction	-0.025937169	Eh

Report data

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