pendimethalin_CONF19_octanol

Title:	pendimethalin_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378371
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H19N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pendimethalin_CONF19_octanol
O	0.491950	2.482174	-1.154311
O	0.531788	2.749544	0.966633
O	0.109925	-2.860243	-1.347099
O	-1.676772	-3.505400	-0.392906
N	1.069644	-0.459570	-0.776344
N	0.192323	2.157783	-0.030975
N	-0.893744	-2.631188	-0.691247
C	2.348560	0.090431	-0.318697
C	3.291323	0.089425	-1.521944
C	2.882572	-0.713558	0.867452
C	-0.185866	-0.257811	-0.327423
C	-0.669975	0.994795	0.123244
C	-1.166570	-1.287190	-0.271190
C	-1.942235	1.244324	0.612836
C	4.633475	0.753259	-1.258772
C	1.990083	-0.659979	2.097980
C	-2.856042	0.176462	0.681086
C	-2.447788	-1.052829	0.224225
C	-2.373752	2.615138	1.040169
C	-4.246838	0.357901	1.211326
H	2.248762	1.120166	0.014413
H	3.446404	-0.942028	-1.856320
H	2.790597	0.609202	-2.342416
H	3.866656	-0.316729	1.127902
H	3.040472	-1.752083	0.558929
H	1.190672	-1.375608	-1.186016
H	5.238006	0.206269	-0.534893
H	5.214052	0.814439	-2.179994
H	4.506648	1.771539	-0.885638
H	1.034307	-1.161480	1.942155
H	2.472474	-1.151965	2.943667
H	1.782739	0.370010	2.395917
H	-3.152174	-1.872210	0.250242
H	-2.090131	2.804788	2.076972
H	-1.955633	3.412949	0.428069
H	-3.454408	2.711874	0.979122
H	-4.764430	-0.598948	1.258755
H	-4.245939	0.781659	2.216723
H	-4.844334	1.019972	0.581351

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	N6	1.207017
O2	N6	1.208569
O3	N7	1.220639
O4	N7	1.210945
N5	H26	1.010745
N5	C8	1.465458
N5	C11	1.348533
N6	C12	1.455982
N7	C13	1.434299
C8	C9	1.528596
C8	H21	1.086865
C8	C10	1.529221
C9	C15	1.520298
C9	H23	1.092735
C9	H22	1.095332
C10	H24	1.092579
C10	C16	1.521054
C10	H25	1.094830
C11	C13	1.422872
C11	C12	1.416504
C12	C14	1.385861
C13	C18	1.393514
C14	C19	1.499317
C14	C17	1.407136
C15	H27	1.090255
C15	H28	1.090625
C15	H29	1.091883
C16	H31	1.090843
C16	H30	1.090547
C16	H32	1.092078
C17	C20	1.499463
C17	C18	1.373517
C18	H33	1.080843
C19	H34	1.091498
C19	H36	1.086693
C19	H35	1.089033
C20	H38	1.091052
C20	H39	1.091883
C20	H37	1.088904

Solvation input


CPCM Dielectric	-0.02219440Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-971.91005730	Eh
Nuclear Repulsion	1699.21539871	Eh
Electronic Energy	-2671.12545600	Eh
One Electron Energy	-4697.90637461	Eh
Two Electron Energy	2026.78091860	Eh
Potential Energy	-1939.81009828	Eh
Kinetic Energy	967.90004099	Eh
Virial Ratio	2.00414301
Dispersion correction	-0.020525122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.55887	-12.24374	-0.68486
y	5.80680	-4.96285	0.84395
z	7.65384	-6.62987	1.02397
μ [Debye]			3.79554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-971.9100573	Eh
Final Single Point Energy	-971.93058242
CPCM Dielectric	-0.0221944	Eh
Nuclear Repulsion	1699.21539871	Eh
Dispersion correction	-0.020525122	Eh

Report data

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