pendimethalin_CONF2_water

Title:	pendimethalin_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378359
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_CONF2_water
O	0.472981	2.896510	0.614899
O	0.475878	2.352573	-1.451541
O	0.211220	-2.949507	-1.066356
O	-1.587071	-3.537960	-0.096524
N	1.100561	-0.464772	-0.749072
N	0.162384	2.169815	-0.300091
N	-0.815767	-2.678072	-0.465010
C	2.319227	0.104844	-0.160038
C	3.278931	0.512930	-1.276249
C	2.937247	-0.910935	0.802944
C	-0.170847	-0.268673	-0.329165
C	-0.679514	1.015230	-0.009346
C	-1.125745	-1.307735	-0.182801
C	-1.957787	1.283115	0.453600
C	4.490856	1.291251	-0.786053
C	2.044526	-1.256414	1.984569
C	-2.845704	0.202458	0.624038
C	-2.414920	-1.055559	0.285799
C	-2.454993	2.665547	0.745364
C	-4.240034	0.410629	1.131311
H	2.071789	0.984460	0.433858
H	3.602818	-0.383757	-1.813833
H	2.735343	1.123716	-1.998555
H	3.877357	-0.500691	1.177490
H	3.197636	-1.817188	0.246419
H	1.258111	-1.406497	-1.079196
H	5.083065	1.648394	-1.628730
H	4.188561	2.164835	-0.205447
H	5.151000	0.689978	-0.161139
H	1.729510	-0.358650	2.519753
H	1.146742	-1.796804	1.684759
H	2.575731	-1.891036	2.694369
H	-3.105052	-1.880629	0.388889
H	-3.497202	2.758297	0.446046
H	-2.411339	2.858084	1.819545
H	-1.911268	3.461474	0.245101
H	-4.737499	-0.545232	1.284731
H	-4.248052	0.945801	2.081722
H	-4.846724	0.989003	0.432138

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	1.209034
O2	N6	1.207276
O3	N7	1.220654
O4	N7	1.212476
N5	H26	1.010272
N5	C8	1.468527
N5	C11	1.353239
N6	C12	1.458215
N7	C13	1.433022
C8	H21	1.089799
C8	C9	1.527577
C8	C10	1.530062
C9	C15	1.521459
C9	H23	1.090997
C9	H22	1.094508
C10	H24	1.091967
C10	C16	1.520705
C10	H25	1.094905
C11	C13	1.418768
C11	C12	1.417545
C12	C14	1.385663
C13	C18	1.394687
C14	C19	1.497818
C14	C17	1.408994
C15	H28	1.091620
C15	H29	1.089879
C15	H27	1.090123
C16	H30	1.091621
C16	H32	1.090293
C16	H31	1.089919
C17	C20	1.498271
C17	C18	1.372074
C18	H33	1.080579
C19	H34	1.088298
C19	H35	1.092173
C19	H36	1.086002
C20	H38	1.090759
C20	H39	1.091527
C20	H37	1.088430

Solvation input


CPCM Dielectric	-0.02713250Eh
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	-971.90217593	Eh
Nuclear Repulsion	1701.13444015	Eh
Electronic Energy	-2673.03661608	Eh
One Electron Energy	-4701.74160050	Eh
Two Electron Energy	2028.70498442	Eh
Potential Energy	-1939.80513984	Eh
Kinetic Energy	967.90296392	Eh
Virial Ratio	2.00413183
Dispersion correction	-0.020632995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.02456	-11.93334	-0.90879
y	6.20723	-5.26206	0.94517
z	8.32606	-7.19428	1.13178
μ [Debye]			4.40265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-971.90217593	Eh
Final Single Point Energy	-971.92280892
CPCM Dielectric	-0.0271325	Eh
Nuclear Repulsion	1701.13444015	Eh
Dispersion correction	-0.020632995	Eh

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