pendimethalin_CONF6_octanol

Title:	pendimethalin_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378365
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_octanol
O	0.640514	2.544438	-0.988077
O	0.666346	2.657597	1.147494
O	0.197987	-2.836324	-1.348759
O	-1.653283	-3.454492	-0.507168
N	1.167844	-0.456541	-0.713959
N	0.319444	2.151311	0.107021
N	-0.837158	-2.592898	-0.749703
C	2.443089	0.019109	-0.169125
C	3.488569	-0.087326	-1.276788
C	2.857946	-0.794247	1.059309
C	-0.101432	-0.240959	-0.305014
C	-0.578409	1.006284	0.166573
C	-1.105199	-1.249076	-0.322741
C	-1.866451	1.272244	0.600049
C	3.222421	0.801149	-2.480906
C	1.909546	-0.685506	2.242581
C	-2.811571	0.229453	0.573735
C	-2.407656	-0.996260	0.104960
C	-2.284216	2.631982	1.073359
C	-4.229033	0.437801	1.014901
H	2.390770	1.063761	0.128983
H	4.458055	0.168410	-0.842874
H	3.565615	-1.133574	-1.592552
H	3.848746	-0.442874	1.361018
H	2.978272	-1.843283	0.771021
H	1.277745	-1.363337	-1.147276
H	3.212751	1.856471	-2.203660
H	4.001168	0.670387	-3.233577
H	2.268402	0.570941	-2.956905
H	1.741710	0.354072	2.529794
H	0.938264	-1.138731	2.041197
H	2.323790	-1.198987	3.111248
H	-3.131914	-1.797764	0.066687
H	-1.758921	3.451372	0.586069
H	-3.344056	2.790870	0.889683
H	-2.124937	2.726791	2.149628
H	-4.758927	1.140575	0.368210
H	-4.778595	-0.502121	0.990966
H	-4.287477	0.827948	2.032267

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	1.207011
O2	N6	1.207994
O3	N7	1.220512
O4	N7	1.211292
N5	H26	1.011000
N5	C8	1.466062
N5	C11	1.350842
N6	C12	1.456287
N7	C13	1.435270
C8	C9	1.526851
C8	H21	1.087614
C8	C10	1.530590
C9	H22	1.092513
C9	C15	1.519909
C9	H23	1.095572
C10	H24	1.093698
C10	C16	1.520335
C10	H25	1.094561
C11	C13	1.422731
C11	C12	1.416163
C12	C14	1.384806
C13	C18	1.394001
C14	C19	1.499146
C14	C17	1.407607
C15	H28	1.090898
C15	H27	1.091175
C15	H29	1.090744
C16	H32	1.090799
C16	H31	1.090577
C16	H30	1.091505
C17	C20	1.499078
C17	C18	1.373051
C18	H33	1.080936
C19	H36	1.092114
C19	H35	1.087310
C19	H34	1.088479
C20	H39	1.091175
C20	H37	1.092194
C20	H38	1.089057

Solvation input


CPCM Dielectric	-0.02199498Eh
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	-971.91089231	Eh
Nuclear Repulsion	1710.41685161	Eh
Electronic Energy	-2682.32774393	Eh
One Electron Energy	-4720.38691597	Eh
Two Electron Energy	2038.05917204	Eh
Potential Energy	-1939.80343898	Eh
Kinetic Energy	967.89254667	Eh
Virial Ratio	2.00415164
Dispersion correction	-0.021113456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.40013	-9.14510	-0.74498
y	5.51572	-4.67525	0.84047
z	5.57433	-4.58680	0.98753
μ [Debye]			3.80132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-971.91089231	Eh
Final Single Point Energy	-971.93200577
CPCM Dielectric	-0.02199498	Eh
Nuclear Repulsion	1710.41685161	Eh
Dispersion correction	-0.021113456	Eh

Report data

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