pendimethalin_CONF1_water

Title:	pendimethalin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378362
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_CONF1_water
O	0.609347	2.832244	0.306880
O	0.725915	1.647643	2.082988
O	0.075689	-3.193758	-0.070164
O	-1.859857	-3.363738	-0.934782
N	1.113800	-0.783972	0.299100
N	0.313974	1.864971	0.968333
N	-0.987960	-2.701977	-0.413065
C	2.302844	-0.017931	-0.096757
C	2.180225	0.529163	-1.523141
C	3.507114	-0.945410	0.048107
C	-0.181748	-0.414953	0.187327
C	-0.632538	0.908448	0.411202
C	-1.223267	-1.308017	-0.180848
C	-1.930283	1.362028	0.235784
C	3.217906	1.595696	-1.839414
C	3.759205	-1.426475	1.469257
C	-2.906910	0.441704	-0.189267
C	-2.533330	-0.868136	-0.363689
C	-2.337744	2.778570	0.502344
C	-4.327521	0.859508	-0.420248
H	2.475607	0.810824	0.593280
H	2.263460	-0.303574	-2.227205
H	1.186812	0.956413	-1.679393
H	4.386352	-0.404749	-0.305159
H	3.381457	-1.799780	-0.624977
H	1.241914	-1.781228	0.208843
H	4.237427	1.213270	-1.786396
H	3.071742	1.988098	-2.845809
H	3.143076	2.435154	-1.145801
H	4.676294	-2.013516	1.518673
H	3.868618	-0.585773	2.156344
H	2.952133	-2.057541	1.842839
H	-3.288367	-1.584458	-0.654371
H	-2.326238	3.353377	-0.425878
H	-3.354633	2.811618	0.886487
H	-1.713159	3.299844	1.223211
H	-4.907452	0.033655	-0.828662
H	-4.814908	1.178999	0.502692
H	-4.393234	1.691183	-1.123034

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	1.208463
O2	N6	1.208049
O3	N7	1.220975
O4	N7	1.212568
N5	H26	1.009494
N5	C8	1.468791
N5	C11	1.351707
N6	C12	1.456440
N7	C13	1.432626
C8	C9	1.532618
C8	H21	1.092169
C8	C10	1.526915
C9	H22	1.093657
C9	C15	1.521283
C9	H23	1.092624
C10	H24	1.090949
C10	H25	1.094888
C10	C16	1.521394
C11	C13	1.420520
C11	C12	1.415882
C12	C14	1.385875
C13	C18	1.393984
C14	C19	1.497888
C14	C17	1.407645
C15	H27	1.090176
C15	H28	1.090034
C15	H29	1.091507
C16	H31	1.091256
C16	H32	1.090492
C16	H30	1.090005
C17	C20	1.498682
C17	C18	1.373195
C18	H33	1.080599
C19	H36	1.086960
C19	H35	1.087530
C19	H34	1.091848
C20	H39	1.090830
C20	H38	1.091530
C20	H37	1.088648

Solvation input


CPCM Dielectric	-0.02640415Eh
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	-971.90287234	Eh
Nuclear Repulsion	1697.56481763	Eh
Electronic Energy	-2669.46768997	Eh
One Electron Energy	-4694.66564597	Eh
Two Electron Energy	2025.19795601	Eh
Potential Energy	-1939.79661619	Eh
Kinetic Energy	967.89374385	Eh
Virial Ratio	2.00414212
Dispersion correction	-0.020196319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.47050	-12.36140	-0.89090
y	8.92735	-7.57136	1.35599
z	-4.92208	4.25546	-0.66662
μ [Debye]			4.45851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-971.90287234	Eh
Final Single Point Energy	-971.92306866
CPCM Dielectric	-0.02640415	Eh
Nuclear Repulsion	1697.56481763	Eh
Dispersion correction	-0.020196319	Eh

Report data

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