pendimethalin_CONF11_octanol

Title:	pendimethalin_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378372
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_CONF11_octanol
O	0.635453	2.842494	0.489193
O	0.792117	1.505806	2.149536
O	0.040900	-3.131081	-0.495007
O	-1.916026	-3.173196	-1.322902
N	1.100258	-0.818313	0.204707
N	0.361317	1.816797	1.066066
N	-1.024879	-2.590697	-0.745211
C	2.344961	-0.089140	-0.038568
C	2.971879	-0.603868	-1.336630
C	3.293978	-0.246259	1.152232
C	-0.174901	-0.396992	0.108111
C	-0.600286	0.913767	0.443784
C	-1.236737	-1.231500	-0.342616
C	-1.895615	1.396137	0.337413
C	2.114234	-0.372904	-2.569596
C	4.412572	0.783690	1.166280
C	-2.898312	0.529661	-0.137417
C	-2.543523	-0.759139	-0.451486
C	-2.258483	2.795136	0.736183
C	-4.323952	0.972834	-0.279186
H	2.132317	0.966996	-0.200288
H	3.934987	-0.105097	-1.469013
H	3.194275	-1.670484	-1.226658
H	3.712904	-1.257451	1.139961
H	2.725456	-0.165388	2.079383
H	1.199394	-1.814235	0.066854
H	1.181782	-0.938474	-2.534912
H	1.860155	0.682424	-2.688074
H	2.644242	-0.684050	-3.470763
H	4.009620	1.797470	1.214810
H	5.053478	0.645172	2.037843
H	5.051348	0.721561	0.284255
H	-3.311597	-1.436157	-0.797758
H	-2.094041	3.485730	-0.093461
H	-3.310090	2.857790	1.002916
H	-1.698646	3.165564	1.593309
H	-4.927492	0.181947	-0.722149
H	-4.773794	1.222923	0.683779
H	-4.415985	1.853456	-0.916939

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	1.208299
O2	N6	1.206736
O3	N7	1.220861
O4	N7	1.211270
N5	H26	1.010293
N5	C8	1.462929
N5	C11	1.346430
N6	C12	1.458554
N7	C13	1.433312
C8	H21	1.089401
C8	C10	1.530792
C8	C9	1.530665
C9	H23	1.095091
C9	C15	1.519574
C9	H22	1.092646
C10	H25	1.090581
C10	H24	1.094604
C10	C16	1.520607
C11	C12	1.418350
C11	C13	1.423747
C12	C14	1.386316
C13	C18	1.393796
C14	C19	1.499296
C14	C17	1.407709
C15	H29	1.090790
C15	H27	1.091118
C15	H28	1.091930
C16	H32	1.090808
C16	H31	1.090674
C16	H30	1.092005
C17	C18	1.373142
C17	C20	1.499650
C18	H33	1.080831
C19	H36	1.088715
C19	H35	1.086715
C19	H34	1.091911
C20	H38	1.091881
C20	H39	1.091189
C20	H37	1.089027

Solvation input


CPCM Dielectric	-0.02202020Eh
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	-971.91073904	Eh
Nuclear Repulsion	1697.75279956	Eh
Electronic Energy	-2669.66353860	Eh
One Electron Energy	-4695.00292690	Eh
Two Electron Energy	2025.33938829	Eh
Potential Energy	-1939.80494666	Eh
Kinetic Energy	967.89420762	Eh
Virial Ratio	2.00414976
Dispersion correction	-0.020466689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.30471	-12.02076	-0.71606
y	8.86323	-7.60730	1.25593
z	-3.87402	3.61487	-0.25916
μ [Debye]			3.73329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-971.91073904	Eh
Final Single Point Energy	-971.93120573
CPCM Dielectric	-0.0220202	Eh
Nuclear Repulsion	1697.75279956	Eh
Dispersion correction	-0.020466689	Eh

Report data

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