pendimethalin_CONF27_octanol

Title:	pendimethalin_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378367
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_CONF27_octanol
O	0.415943	2.693183	-1.064721
O	0.593093	2.702752	1.066822
O	0.057951	-2.660167	-1.666015
O	-1.708813	-3.374336	-0.723751
N	1.043626	-0.308978	-0.916587
N	0.184318	2.238701	0.029460
N	-0.935024	-2.479651	-0.981390
C	2.295233	0.215765	-0.357526
C	3.443986	-0.312417	-1.222767
C	2.443263	-0.129428	1.125185
C	-0.217324	-0.142343	-0.454726
C	-0.689384	1.073028	0.092555
C	-1.203412	-1.165103	-0.469990
C	-1.958458	1.297778	0.601372
C	3.772966	-1.791643	-1.072915
C	3.672273	0.507392	1.754702
C	-2.883883	0.239408	0.579892
C	-2.484899	-0.957401	0.034129
C	-2.366767	2.633330	1.146395
C	-4.276808	0.396970	1.110936
H	2.339377	1.299682	-0.470368
H	3.210235	-0.087105	-2.266644
H	4.333745	0.274491	-0.988349
H	2.473500	-1.215574	1.245902
H	1.557543	0.205572	1.670952
H	1.161774	-1.184429	-1.402639
H	4.545754	-2.074979	-1.788199
H	4.154629	-2.027144	-0.078884
H	2.918405	-2.445032	-1.258003
H	3.661280	1.592777	1.632843
H	3.709803	0.299696	2.824627
H	4.601299	0.135298	1.320651
H	-3.196723	-1.769952	-0.004616
H	-2.097167	2.717685	2.200785
H	-1.919820	3.474684	0.619066
H	-3.443697	2.762427	1.078364
H	-4.810205	-0.551392	1.071436
H	-4.280796	0.734401	2.148452
H	-4.856311	1.120157	0.533486

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	1.207243
O2	N6	1.207709
O3	N7	1.219548
O4	N7	1.210615
N5	H26	1.008276
N5	C8	1.467796
N5	C11	1.353173
N6	C12	1.458125
N7	C13	1.435827
C8	H21	1.090669
C8	C10	1.529543
C8	C9	1.532074
C9	H22	1.093199
C9	C15	1.522758
C9	H23	1.091368
C10	H24	1.093252
C10	C16	1.520624
C10	H25	1.092971
C11	C13	1.420789
C11	C12	1.414031
C12	C14	1.385625
C13	C18	1.392654
C14	C19	1.499155
C14	C17	1.406065
C15	H28	1.090516
C15	H27	1.090464
C15	H29	1.091535
C16	H32	1.090845
C16	H31	1.090544
C16	H30	1.092260
C17	C20	1.499024
C17	C18	1.374553
C18	H33	1.080941
C19	H35	1.088905
C19	H34	1.091576
C19	H36	1.086772
C20	H38	1.091016
C20	H39	1.091912
C20	H37	1.088790

Solvation input


CPCM Dielectric	-0.02154946Eh
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	-971.90988909	Eh
Nuclear Repulsion	1696.07908154	Eh
Electronic Energy	-2667.98897062	Eh
One Electron Energy	-4691.68290252	Eh
Two Electron Energy	2023.69393190	Eh
Potential Energy	-1939.80153182	Eh
Kinetic Energy	967.89164274	Eh
Virial Ratio	2.00415155
Dispersion correction	-0.020498160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.02207	-13.77259	-0.75053
y	2.55256	-1.80907	0.74349
z	8.92916	-7.80926	1.11991
μ [Debye]			3.91326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-971.90988909	Eh
Final Single Point Energy	-971.93038725
CPCM Dielectric	-0.02154946	Eh
Nuclear Repulsion	1696.07908154	Eh
Dispersion correction	-0.020498160	Eh

Report data

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