pendimethalin_CONF7_octanol

Title:	pendimethalin_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378364
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_CONF7_octanol
O	0.498241	2.561166	-1.139740
O	0.551441	2.811130	0.983987
O	0.265916	-2.826732	-1.148762
O	-1.558228	-3.469074	-0.268314
N	1.150010	-0.371797	-0.655492
N	0.206595	2.229327	-0.016990
N	-0.775997	-2.592870	-0.559324
C	2.358398	0.198051	-0.047056
C	3.558196	-0.356319	-0.810906
C	2.432317	-0.079970	1.457921
C	-0.133981	-0.194204	-0.261643
C	-0.652240	1.061540	0.131666
C	-1.094110	-1.238753	-0.205020
C	-1.944038	1.305852	0.566629
C	3.587491	0.044470	-2.278116
C	2.501762	-1.550766	1.838726
C	-2.841230	0.223936	0.634160
C	-2.397933	-1.012637	0.233141
C	-2.424338	2.674124	0.942614
C	-4.251616	0.404778	1.106989
H	2.395424	1.278007	-0.193541
H	4.458159	0.012912	-0.313580
H	3.587932	-1.446632	-0.726106
H	1.573245	0.380145	1.953857
H	3.309802	0.445184	1.845016
H	1.309556	-1.296250	-1.028350
H	4.506459	-0.300997	-2.753099
H	2.754810	-0.383240	-2.837779
H	3.543462	1.128668	-2.396045
H	3.416492	-2.026385	1.484053
H	2.482133	-1.661628	2.923335
H	1.658262	-2.119160	1.443026
H	-3.089381	-1.842764	0.262583
H	-3.465651	2.800223	0.653940
H	-2.371975	2.810754	2.024537
H	-1.872636	3.488783	0.480447
H	-4.292584	0.879000	2.088636
H	-4.835514	1.025963	0.424748
H	-4.756146	-0.556879	1.184678

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	1.206541
O2	N6	1.208043
O3	N7	1.219718
O4	N7	1.210085
N5	H26	1.009501
N5	C8	1.468034
N5	C11	1.354728
N6	C12	1.457197
N7	C13	1.435395
C8	C10	1.532226
C8	H21	1.090474
C8	C9	1.526535
C9	H23	1.094010
C9	C15	1.521248
C9	H22	1.092519
C10	H25	1.093439
C10	H24	1.093464
C10	C16	1.520880
C11	C13	1.419907
C11	C12	1.414276
C12	C14	1.384783
C13	C18	1.393940
C14	C19	1.498072
C14	C17	1.407145
C15	H27	1.090623
C15	H29	1.091481
C15	H28	1.090649
C16	H30	1.090292
C16	H31	1.090437
C16	H32	1.091395
C17	C20	1.498486
C17	C18	1.373478
C18	H33	1.080777
C19	H35	1.091772
C19	H34	1.087918
C19	H36	1.087034
C20	H37	1.090961
C20	H38	1.091907
C20	H39	1.088747

Solvation input


CPCM Dielectric	-0.02244151Eh
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	-971.91120314	Eh
Nuclear Repulsion	1707.03833189	Eh
Electronic Energy	-2678.94953502	Eh
One Electron Energy	-4713.58751869	Eh
Two Electron Energy	2034.63798367	Eh
Potential Energy	-1939.81432494	Eh
Kinetic Energy	967.90312180	Eh
Virial Ratio	2.00414099
Dispersion correction	-0.020864413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.73663	-10.62472	-0.88809
y	2.73289	-1.89704	0.83585
z	5.83899	-4.78587	1.05312
μ [Debye]			4.09570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-971.91120314	Eh
Final Single Point Energy	-971.93206755
CPCM Dielectric	-0.02244151	Eh
Nuclear Repulsion	1707.03833189	Eh
Dispersion correction	-0.020864413	Eh

Report data

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