pendimethalin_CONF19_water

Title:	pendimethalin_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378360
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_water
O	0.485502	2.487571	-1.198042
O	0.530172	2.773703	0.920030
O	0.129805	-2.849578	-1.353474
O	-1.622659	-3.508908	-0.344051
N	1.062594	-0.420102	-0.845704
N	0.182316	2.175434	-0.071415
N	-0.863218	-2.624026	-0.678855
C	2.338870	0.108565	-0.349911
C	3.314031	0.094091	-1.525636
C	2.831794	-0.705969	0.846222
C	-0.185597	-0.238976	-0.359943
C	-0.672463	1.009654	0.097105
C	-1.149903	-1.279446	-0.274472
C	-1.935884	1.247451	0.614045
C	4.666259	0.715704	-1.215001
C	1.910067	-0.649461	2.055378
C	-2.835779	0.169185	0.704622
C	-2.423632	-1.057933	0.246946
C	-2.376295	2.611321	1.051379
C	-4.217358	0.339471	1.260801
H	2.246262	1.140183	-0.019686
H	3.448246	-0.937429	-1.868132
H	2.853697	0.639573	-2.352574
H	3.812125	-0.320250	1.134656
H	2.987243	-1.744158	0.536112
H	1.189322	-1.341765	-1.240489
H	5.231951	0.142149	-0.480768
H	5.274598	0.770911	-2.118208
H	4.556057	1.732116	-0.832006
H	0.960806	-1.156964	1.882166
H	2.376170	-1.133582	2.914100
H	1.690341	0.381244	2.341058
H	-3.119617	-1.883331	0.292493
H	-2.099367	2.788006	2.092078
H	-1.958688	3.417976	0.451927
H	-3.457064	2.700834	0.986352
H	-4.723754	-0.622016	1.323321
H	-4.199371	0.770502	2.262530
H	-4.830962	0.993538	0.638440

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	1.207742
O2	N6	1.209088
O3	N7	1.221507
O4	N7	1.213203
N5	H26	1.010632
N5	C8	1.467712
N5	C11	1.351574
N6	C12	1.455366
N7	C13	1.433042
C8	C9	1.527573
C8	H21	1.087134
C8	C10	1.528782
C9	C15	1.520335
C9	H23	1.092376
C9	H22	1.095149
C10	H24	1.092256
C10	C16	1.521457
C10	H25	1.094609
C11	C13	1.421186
C11	C12	1.415983
C12	C14	1.385643
C13	C18	1.394034
C14	C19	1.498454
C14	C17	1.407364
C15	H27	1.089987
C15	H28	1.090370
C15	H29	1.091752
C16	H31	1.090426
C16	H30	1.090256
C16	H32	1.091900
C17	C20	1.499031
C17	C18	1.373008
C18	H33	1.080626
C19	H34	1.091312
C19	H36	1.086417
C19	H35	1.088315
C20	H39	1.091626
C20	H38	1.090675
C20	H37	1.088487

Solvation input


CPCM Dielectric	-0.02656676Eh
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	-971.90164544	Eh
Nuclear Repulsion	1701.95134362	Eh
Electronic Energy	-2673.85298906	Eh
One Electron Energy	-4703.36532883	Eh
Two Electron Energy	2029.51233977	Eh
Potential Energy	-1939.80687418	Eh
Kinetic Energy	967.90522874	Eh
Virial Ratio	2.00412893
Dispersion correction	-0.020669527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.39950	-12.19841	-0.79891
y	5.60298	-4.72070	0.88228
z	7.92981	-6.80175	1.12805
μ [Debye]			4.16822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-971.90164544	Eh
Final Single Point Energy	-971.92231497
CPCM Dielectric	-0.02656676	Eh
Nuclear Repulsion	1701.95134362	Eh
Dispersion correction	-0.020669527	Eh

Report data

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