cinmethylin_CONF54_octanol

Title:	cinmethylin_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375192
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_CONF54_octanol
O	2.109086	0.116360	-1.014757
O	0.057392	-1.821057	-0.214851
C	1.995062	0.935481	0.149618
C	2.351483	-1.132368	-0.372600
C	1.116566	-1.267244	0.535165
C	0.906380	0.202223	0.960824
C	3.340606	0.675271	0.849111
C	3.555088	-0.815627	0.537962
C	1.727099	2.387728	-0.218423
C	2.584417	-2.239488	-1.368120
C	0.503360	2.573465	-1.109837
C	1.606764	3.243362	1.038774
C	-1.174779	-1.907860	0.458179
C	-2.176616	-0.876611	-0.004423
C	-3.294435	-0.581929	0.788618
C	-2.019555	-0.240326	-1.231247
C	-4.212466	0.359518	0.331305
C	-3.504157	-1.257346	2.112617
C	-2.946693	0.691800	-1.676139
C	-4.046485	0.997312	-0.890122
H	1.324747	-1.915510	1.395280
H	-0.093047	0.553814	0.702064
H	1.028103	0.341919	2.034959
H	3.308636	0.892747	1.916279
H	4.126030	1.294472	0.409461
H	4.490537	-0.984251	0.002089
H	3.575505	-1.446417	1.427837
H	2.603872	2.737353	-0.776988
H	3.495315	-2.055458	-1.939714
H	2.710898	-3.190143	-0.848297
H	1.759892	-2.348599	-2.071650
H	0.578997	2.011185	-2.040686
H	-0.418140	2.272740	-0.608147
H	0.391362	3.625875	-1.377343
H	0.735184	2.962518	1.634591
H	1.491732	4.296001	0.774933
H	2.486668	3.166191	1.679133
H	-1.032942	-1.841487	1.543038
H	-1.583555	-2.908475	0.271545
H	-1.155103	-0.460642	-1.843971
H	-5.071766	0.599350	0.947051
H	-2.692323	-1.042695	2.811811
H	-4.431012	-0.926011	2.579350
H	-3.556958	-2.343824	2.014250
H	-2.803960	1.179987	-2.632045
H	-4.772727	1.728627	-1.221958

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	1.424936
O1	C3	1.428191
O2	C13	1.406680
O2	C5	1.411057
C3	C6	1.543033
C3	C7	1.538664
C3	C9	1.521933
C4	C8	1.542113
C4	C5	1.538587
C4	C10	1.506995
C5	C6	1.544246
C5	H21	1.096989
C6	H23	1.089999
C6	H22	1.090609
C7	H24	1.089571
C7	H25	1.092517
C7	C8	1.538048
C8	H26	1.091173
C8	H27	1.090958
C9	H28	1.096797
C9	C12	1.525495
C9	C11	1.525337
C10	H29	1.091019
C10	H30	1.090852
C10	H31	1.089358
C11	H33	1.091463
C11	H34	1.091636
C11	H32	1.090119
C12	H35	1.092485
C12	H37	1.090984
C12	H36	1.091281
C13	C14	1.510348
C13	H39	1.096887
C13	H38	1.096103
C14	C16	1.390908
C14	C15	1.401881
C15	C18	1.501048
C15	C17	1.392206
C16	C19	1.387938
C16	H40	1.082242
C17	C20	1.387881
C17	H41	1.084001
C18	H42	1.092713
C18	H43	1.089350
C18	H44	1.092199
C19	H45	1.082800
C19	C20	1.385894
C20	H46	1.082758

Solvation input


CPCM Dielectric	-0.01949770Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-852.12031127	Eh
Nuclear Repulsion	1693.37507908	Eh
Electronic Energy	-2545.49539035	Eh
One Electron Energy	-4521.46321283	Eh
Two Electron Energy	1975.96782248	Eh
Potential Energy	-1700.17504532	Eh
Kinetic Energy	848.05473405	Eh
Virial Ratio	2.00479400
Dispersion correction	-0.025089602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.40153	-6.25932	0.14221
y	5.79409	-5.89386	-0.09977
z	6.53495	-4.82182	1.71314
μ [Debye]			4.37678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12031127	Eh
Final Single Point Energy	-852.14540088
CPCM Dielectric	-0.0194977	Eh
Nuclear Repulsion	1693.37507908	Eh
Dispersion correction	-0.025089602	Eh

Report data

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