pretilachlor_CONF741_octanol

Title:	pretilachlor_CONF741_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366311
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF741_octanol
Cl	-2.807511	-2.366768	1.323917
O	3.515274	-0.232313	-0.613133
O	0.586657	-2.574341	1.370877
N	-0.032035	-0.616026	0.436881
C	-1.026562	0.391572	0.242826
C	-1.940773	0.237586	-0.809059
C	-1.061640	1.513712	1.079544
C	1.131809	-0.625759	-0.446413
C	-1.903403	-0.923369	-1.767540
C	-0.062797	1.753537	2.180281
C	2.434338	-0.298204	0.284060
C	-2.911312	1.218077	-0.990778
C	-2.057096	2.464724	0.868440
C	-0.200065	-1.643903	1.297940
C	-2.977252	2.320370	-0.155434
C	-1.367219	-0.527762	-3.141409
C	0.911362	2.874977	1.826725
C	3.696008	1.025290	-1.230810
C	-1.426081	-1.626583	2.191954
C	4.909687	0.964052	-2.134835
C	4.778096	-0.036043	-3.273541
H	1.217729	-1.596033	-0.941996
H	0.950100	0.116703	-1.222565
H	-2.917923	-1.311586	-1.883987
H	-1.311489	-1.746859	-1.369646
H	-0.598211	2.022674	3.094207
H	0.495686	0.846747	2.411611
H	2.326246	0.638935	0.843236
H	2.667676	-1.081319	1.006753
H	-3.632274	1.106867	-1.792504
H	-2.109723	3.329141	1.520174
H	-3.748041	3.066360	-0.301887
H	-1.982661	0.245639	-3.603410
H	-1.361652	-1.387821	-3.812623
H	-0.346695	-0.147343	-3.084567
H	1.439719	2.668717	0.894486
H	1.658212	3.000601	2.611797
H	0.395187	3.828273	1.705435
H	2.813255	1.315406	-1.817862
H	3.839259	1.802623	-0.467288
H	-1.730744	-0.635672	2.516356
H	-1.226017	-2.240453	3.065937
H	5.063676	1.967066	-2.541421
H	5.796690	0.738478	-1.535888
H	4.674780	-1.058659	-2.910453
H	5.656130	-0.009290	-3.919898
H	3.907949	0.184148	-3.895152

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.791567
O2	C11	1.406314
O2	C18	1.412712
O3	C14	1.220642
N4	C8	1.461108
N4	C14	1.351365
N4	C5	1.428984
C5	C6	1.402125
C5	C7	1.400188
C6	C12	1.391521
C6	C9	1.505954
C7	C10	1.505598
C7	C13	1.392811
C8	H22	1.092894
C8	C11	1.528877
C8	H23	1.089348
C9	H25	1.089412
C9	C16	1.526930
C9	H24	1.092485
C10	H26	1.092869
C10	C17	1.526963
C10	H27	1.089810
C11	H28	1.096627
C11	H29	1.090872
C12	C15	1.384629
C12	H30	1.083937
C13	H31	1.083856
C13	C15	1.384140
C14	C19	1.517457
C15	H32	1.082620
C16	H35	1.090605
C16	H34	1.090991
C16	H33	1.091038
C17	H37	1.090827
C17	H36	1.091226
C17	H38	1.090835
C18	H40	1.098969
C18	C20	1.514605
C18	H39	1.099113
C19	H42	1.086604
C19	H41	1.086260
C20	H43	1.093189
C20	H44	1.093799
C20	C21	1.521236
C21	H45	1.090069
C21	H46	1.090613
C21	H47	1.091806

Solvation input


CPCM Dielectric	-0.02813754Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.99599558	Eh
Nuclear Repulsion	1953.13756787	Eh
Electronic Energy	-3282.13356346	Eh
One Electron Energy	-5697.18540971	Eh
Two Electron Energy	2415.05184626	Eh
Potential Energy	-2653.23878042	Eh
Kinetic Energy	1324.24278484	Eh
Virial Ratio	2.00358938
Dispersion correction	-0.026708296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.49148	-25.04892	-0.55743
y	18.75696	-16.08674	2.67022
z	-16.37704	16.22528	-0.15177
μ [Debye]			6.94420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99599558	Eh
Final Single Point Energy	-1329.02270388
CPCM Dielectric	-0.02813754	Eh
Nuclear Repulsion	1953.13756787	Eh
Dispersion correction	-0.026708296	Eh

Report data

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