pendimethalin_CONF6_water

Title:	pendimethalin_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378355
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_CONF6_water
O	0.632682	2.529161	-1.044954
O	0.659180	2.687422	1.087021
O	0.184454	-2.829141	-1.383818
O	-1.635709	-3.461724	-0.485705
N	1.160287	-0.443390	-0.760709
N	0.312050	2.156534	0.058208
N	-0.834742	-2.591802	-0.754525
C	2.430104	0.017838	-0.185868
C	3.500435	-0.095596	-1.267475
C	2.810442	-0.800234	1.049499
C	-0.105206	-0.238180	-0.329841
C	-0.579473	1.008921	0.143721
C	-1.102798	-1.250726	-0.325740
C	-1.860055	1.269923	0.602686
C	3.288015	0.816876	-2.463908
C	1.845127	-0.672402	2.217329
C	-2.798442	0.220321	0.601069
C	-2.397880	-1.004736	0.128685
C	-2.280521	2.628966	1.074058
C	-4.206749	0.421856	1.072490
H	2.380532	1.062506	0.113027
H	4.461891	0.134482	-0.803356
H	3.564437	-1.138506	-1.595732
H	3.801282	-0.463500	1.365874
H	2.918278	-1.851014	0.763780
H	1.274891	-1.355092	-1.182009
H	3.272633	1.866066	-2.165153
H	4.095833	0.696022	-3.186364
H	2.353751	0.602740	-2.983588
H	1.681593	0.371966	2.488500
H	0.873489	-1.120036	2.006567
H	2.242960	-1.178826	3.097001
H	-3.120187	-1.808454	0.107673
H	-1.773935	3.448686	0.569227
H	-3.345448	2.774453	0.913479
H	-2.098538	2.731973	2.145346
H	-4.752428	1.121749	0.436627
H	-4.750445	-0.521166	1.061898
H	-4.242277	0.814896	2.089318

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	1.207734
O2	N6	1.208635
O3	N7	1.221106
O4	N7	1.212673
N5	H26	1.010855
N5	C8	1.468199
N5	C11	1.352491
N6	C12	1.455727
N7	C13	1.433246
C8	C9	1.525893
C8	H21	1.087716
C8	C10	1.529716
C9	H22	1.092126
C9	C15	1.519598
C9	H23	1.095222
C10	H24	1.093273
C10	C16	1.520527
C10	H25	1.094259
C11	C13	1.421427
C11	C12	1.415786
C12	C14	1.385157
C13	C18	1.394364
C14	C19	1.498660
C14	C17	1.407919
C15	H28	1.090467
C15	H27	1.091004
C15	H29	1.090308
C16	H32	1.090211
C16	H31	1.090356
C16	H30	1.091321
C17	C20	1.498727
C17	C18	1.372720
C18	H33	1.080801
C19	H36	1.091506
C19	H35	1.086748
C19	H34	1.087853
C20	H39	1.090725
C20	H37	1.091759
C20	H38	1.088581

Solvation input


CPCM Dielectric	-0.02643230Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-971.90211114	Eh
Nuclear Repulsion	1711.78336355	Eh
Electronic Energy	-2683.68547469	Eh
One Electron Energy	-4723.11012768	Eh
Two Electron Energy	2039.42465299	Eh
Potential Energy	-1939.80553685	Eh
Kinetic Energy	967.90342571	Eh
Virial Ratio	2.00413129
Dispersion correction	-0.021178291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.43371	-9.24441	-0.81070
y	5.49014	-4.62407	0.86606
z	5.93523	-4.81897	1.11626
μ [Debye]			4.14036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-971.90211114	Eh
Final Single Point Energy	-971.92328943
CPCM Dielectric	-0.0264323	Eh
Nuclear Repulsion	1711.78336355	Eh
Dispersion correction	-0.021178291	Eh

Report data

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