pendimethalin_CONF10_water

Title:	pendimethalin_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378361
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_CONF10_water
O	0.506599	3.007334	0.559980
O	0.692345	1.688092	2.231242
O	0.308956	-2.998586	-0.339162
O	-1.598238	-3.171271	-1.261763
N	1.193769	-0.608235	0.392294
N	0.271601	1.970984	1.135796
N	-0.775238	-2.528695	-0.645556
C	2.374285	0.165877	-0.012523
C	2.878238	-0.329203	-1.370275
C	3.450253	0.103373	1.070760
C	-0.105100	-0.276892	0.203270
C	-0.616927	1.011522	0.491168
C	-1.090419	-1.179787	-0.274610
C	-1.930597	1.417367	0.318763
C	1.886876	-0.110192	-2.501977
C	3.953111	-1.295559	1.400794
C	-2.857243	0.482937	-0.183118
C	-2.417472	-0.789751	-0.451825
C	-2.401005	2.795377	0.672834
C	-4.295990	0.843036	-0.400111
H	2.101639	1.209815	-0.157354
H	3.806870	0.204533	-1.589741
H	3.140013	-1.389089	-1.308190
H	3.065484	0.572187	1.978273
H	4.287744	0.721695	0.738933
H	1.352761	-1.600450	0.293340
H	1.566792	0.932218	-2.554922
H	2.335762	-0.365090	-3.462375
H	0.994218	-0.726775	-2.393253
H	4.703283	-1.249648	2.190499
H	3.153711	-1.946136	1.759674
H	4.418278	-1.782069	0.543043
H	-3.131669	-1.514056	-0.816252
H	-1.867447	3.244198	1.507824
H	-2.302295	3.463660	-0.184590
H	-3.452239	2.778616	0.947888
H	-4.831268	0.015368	-0.862112
H	-4.803463	1.078813	0.537170
H	-4.401813	1.711958	-1.050912

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	1.208640
O2	N6	1.207085
O3	N7	1.220718
O4	N7	1.212412
N5	H26	1.009733
N5	C8	1.468586
N5	C11	1.353728
N6	C12	1.457942
N7	C13	1.434048
C8	C9	1.530543
C8	C10	1.528109
C8	H21	1.088631
C9	H22	1.093342
C9	C15	1.520366
C9	H23	1.093499
C10	H25	1.092622
C10	H24	1.091519
C10	C16	1.522760
C11	C13	1.419310
C11	C12	1.415932
C12	C14	1.385699
C13	C18	1.394490
C14	C19	1.498520
C14	C17	1.408445
C15	H27	1.091731
C15	H28	1.090338
C15	H29	1.090337
C16	H32	1.090325
C16	H31	1.091369
C16	H30	1.090183
C17	C20	1.498916
C17	C18	1.373076
C18	H33	1.080510
C19	H34	1.087811
C19	H36	1.086751
C19	H35	1.091568
C20	H38	1.091611
C20	H39	1.090764
C20	H37	1.088578

Solvation input


CPCM Dielectric	-0.02672005Eh
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	-971.90140861	Eh
Nuclear Repulsion	1706.29970597	Eh
Electronic Energy	-2678.20111459	Eh
One Electron Energy	-4712.09977460	Eh
Two Electron Energy	2033.89866002	Eh
Potential Energy	-1939.80375877	Eh
Kinetic Energy	967.90235016	Eh
Virial Ratio	2.00413168
Dispersion correction	-0.020877479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.23458	-10.21071	-0.97612
y	5.02751	-3.74981	1.27769
z	-4.57743	4.11624	-0.46119
μ [Debye]			4.25173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-971.90140861	Eh
Final Single Point Energy	-971.92228609
CPCM Dielectric	-0.02672005	Eh
Nuclear Repulsion	1706.29970597	Eh
Dispersion correction	-0.020877479	Eh

Report data

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