cinmethylin_CONF66_octanol

Title:	cinmethylin_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375190
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_CONF66_octanol
O	2.698837	-0.367350	-0.303195
O	-0.185944	-0.922979	-0.906035
C	2.500657	1.030921	-0.100748
C	1.710100	-0.855960	0.599002
C	0.428452	-0.153916	0.105956
C	0.999384	1.184026	-0.411834
C	2.678748	1.167141	1.424447
C	2.108543	-0.172562	1.920346
C	3.476548	1.850535	-0.933178
C	1.683933	-2.361999	0.640016
C	3.428994	1.527681	-2.422963
C	3.260697	3.342200	-0.697946
C	-1.465642	-0.467249	-1.267623
C	-2.536445	-0.784788	-0.247522
C	-3.702554	-0.009898	-0.178443
C	-2.388252	-1.873839	0.606840
C	-4.675774	-0.344009	0.760556
C	-3.919646	1.160160	-1.094479
C	-3.365691	-2.193616	1.538115
C	-4.514793	-1.422434	1.618580
H	-0.269486	-0.007340	0.937868
H	0.829158	1.274061	-1.487502
H	0.554331	2.055749	0.067195
H	2.154365	2.032670	1.828768
H	3.735185	1.273461	1.680993
H	2.866480	-0.764364	2.436448
H	1.263668	-0.062456	2.601151
H	4.480630	1.599336	-0.569943
H	1.504172	-2.802853	-0.340012
H	2.629308	-2.752932	1.019064
H	0.895912	-2.705036	1.311895
H	3.613209	0.472225	-2.624298
H	2.467892	1.791217	-2.869098
H	4.194550	2.096248	-2.954090
H	3.337800	3.609890	0.357013
H	2.281066	3.669573	-1.053122
H	4.010833	3.926539	-1.233314
H	-1.710138	-0.956577	-2.215895
H	-1.449838	0.609193	-1.477075
H	-1.493921	-2.481923	0.550154
H	-5.576395	0.256067	0.821475
H	-3.885586	0.868329	-2.146134
H	-4.890757	1.620852	-0.916559
H	-3.161355	1.934236	-0.955923
H	-3.227737	-3.042147	2.196341
H	-5.284254	-1.657957	2.342982

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	1.426682
O1	C4	1.424886
O2	C13	1.405725
O2	C5	1.411760
C3	C6	1.540791
C3	C7	1.541588
C3	C9	1.522193
C4	C10	1.506825
C4	C8	1.540045
C4	C5	1.542265
C5	C6	1.544072
C5	H21	1.095755
C6	H23	1.089698
C6	H22	1.092769
C7	H25	1.092327
C7	C8	1.538133
C7	H24	1.089768
C8	H27	1.090611
C8	H26	1.091357
C9	H28	1.096914
C9	C12	1.525448
C9	C11	1.525108
C10	H30	1.090981
C10	H29	1.089551
C10	H31	1.090905
C11	H34	1.091531
C11	H33	1.091881
C11	H32	1.090164
C12	H35	1.091119
C12	H36	1.092245
C12	H37	1.091226
C13	C14	1.512632
C13	H38	1.094733
C13	H39	1.096744
C14	C16	1.392095
C14	C15	1.401798
C15	C17	1.393021
C15	C18	1.501761
C16	C19	1.387414
C16	H40	1.082962
C17	H41	1.083938
C17	C20	1.387487
C18	H43	1.089472
C18	H44	1.092427
C18	H42	1.091927
C19	H45	1.082727
C19	C20	1.386229
C20	H46	1.082728

Solvation input


CPCM Dielectric	-0.01978143Eh
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	-852.12249396	Eh
Nuclear Repulsion	1652.71595181	Eh
Electronic Energy	-2504.83844577	Eh
One Electron Energy	-4439.72674476	Eh
Two Electron Energy	1934.88829899	Eh
Potential Energy	-1700.16614810	Eh
Kinetic Energy	848.04365414	Eh
Virial Ratio	2.00480971
Dispersion correction	-0.023296218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.42145	-10.11415	-0.69270
y	11.21235	-10.01900	1.19335
z	-2.56715	3.16152	0.59436
μ [Debye]			3.81878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.12249396	Eh
Final Single Point Energy	-852.14579018
CPCM Dielectric	-0.01978143	Eh
Nuclear Repulsion	1652.71595181	Eh
Dispersion correction	-0.023296218	Eh

Report data

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