pendimethalin_CONF22_octanol

Title:	pendimethalin_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378368
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_CONF22_octanol
O	0.545034	2.709021	-0.795652
O	0.517916	2.669383	1.344167
O	0.290096	-2.626657	-1.525061
O	-1.460117	-3.414522	-0.607449
N	1.173360	-0.251760	-0.673288
N	0.206061	2.235187	0.260768
N	-0.726982	-2.487028	-0.866867
C	2.361583	0.199086	0.063131
C	3.574304	-0.086119	-0.817143
C	2.451090	-0.435958	1.453240
C	-0.124781	-0.131862	-0.295764
C	-0.664587	1.067775	0.220687
C	-1.076120	-1.179059	-0.387663
C	-1.977725	1.263446	0.611749
C	3.588671	0.735528	-2.097225
C	2.619697	-1.947283	1.465891
C	-2.872915	0.182392	0.507251
C	-2.401633	-1.006927	0.007463
C	-2.501696	2.578995	1.099127
C	-4.310227	0.324982	0.903512
H	2.351232	1.279155	0.200146
H	4.469002	0.133758	-0.229781
H	3.623418	-1.152082	-1.059812
H	1.557844	-0.160119	2.022257
H	3.291121	0.031830	1.974366
H	1.347079	-1.111347	-1.173184
H	3.552948	1.805240	-1.881777
H	4.497278	0.546507	-2.670072
H	2.742033	0.499899	-2.743087
H	2.638179	-2.319331	2.490845
H	1.803728	-2.459817	0.953923
H	3.552463	-2.259509	0.994625
H	-3.087970	-1.836684	-0.089021
H	-1.843559	3.427837	0.937699
H	-3.443330	2.808673	0.601098
H	-2.712609	2.525672	2.169142
H	-4.839557	1.036326	0.265895
H	-4.827550	-0.630144	0.827161
H	-4.415949	0.676719	1.931232

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	1.206418
O2	N6	1.208111
O3	N7	1.219493
O4	N7	1.210384
N5	H26	1.009438
N5	C8	1.468826
N5	C11	1.357229
N6	C12	1.456875
N7	C13	1.436077
C8	C9	1.525423
C8	H21	1.088774
C8	C10	1.530913
C9	C15	1.521157
C9	H22	1.092623
C9	H23	1.094339
C10	C16	1.520754
C10	H24	1.094420
C10	H25	1.093641
C11	C13	1.417784
C11	C12	1.413238
C12	C14	1.384033
C13	C18	1.393822
C14	C19	1.497582
C14	C17	1.407467
C15	H28	1.090619
C15	H27	1.091777
C15	H29	1.090621
C16	H32	1.090701
C16	H30	1.090547
C16	H31	1.091150
C17	C20	1.497738
C17	C18	1.373453
C18	H33	1.081140
C19	H34	1.086157
C19	H36	1.091906
C19	H35	1.089706
C20	H39	1.091377
C20	H37	1.092134
C20	H38	1.088907

Solvation input


CPCM Dielectric	-0.02262467Eh
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	-971.91108726	Eh
Nuclear Repulsion	1705.24551746	Eh
Electronic Energy	-2677.15660472	Eh
One Electron Energy	-4710.01401246	Eh
Two Electron Energy	2032.85740774	Eh
Potential Energy	-1939.81086378	Eh
Kinetic Energy	967.89977652	Eh
Virial Ratio	2.00414435
Dispersion correction	-0.020857438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.51324	-10.53134	-1.01810
y	2.39943	-1.68255	0.71688
z	5.45880	-4.44924	1.00957
μ [Debye]			4.07456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-971.91108726	Eh
Final Single Point Energy	-971.9319447
CPCM Dielectric	-0.02262467	Eh
Nuclear Repulsion	1705.24551746	Eh
Dispersion correction	-0.020857438	Eh

Report data

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