pendimethalin_CONF21_gas

Title:	pendimethalin_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378378
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_CONF21_gas
O	0.496899	2.753759	-0.781583
O	0.520939	2.658952	1.361465
O	0.329980	-2.581244	-1.604218
O	-1.523702	-3.352192	-0.893349
N	1.176383	-0.232444	-0.715627
N	0.197755	2.251085	0.271348
N	-0.734641	-2.450392	-1.025806
C	2.359796	0.244259	0.002711
C	3.582941	-0.169902	-0.812389
C	2.400832	-0.262119	1.448824
C	-0.121117	-0.112912	-0.341438
C	-0.655910	1.067481	0.218382
C	-1.073430	-1.155908	-0.475711
C	-1.962151	1.238387	0.643701
C	3.648188	0.491879	-2.181860
C	2.467786	-1.775285	1.597795
C	-2.856313	0.164015	0.509320
C	-2.390669	-0.998732	-0.059471
C	-2.432777	2.541144	1.223550
C	-4.288178	0.265165	0.947905
H	2.383883	1.334149	0.027039
H	4.470479	0.096164	-0.233118
H	3.612531	-1.258590	-0.922547
H	1.527843	0.119603	1.984651
H	3.264267	0.197625	1.937575
H	1.340586	-1.088090	-1.224842
H	4.562764	0.212935	-2.704533
H	2.807513	0.206326	-2.813252
H	3.633198	1.578860	-2.094121
H	3.393463	-2.189498	1.198060
H	2.418012	-2.057200	2.649072
H	1.640010	-2.275161	1.093622
H	-3.068125	-1.831424	-0.181783
H	-3.509869	2.642794	1.123711
H	-2.192938	2.598474	2.286223
H	-1.989150	3.411030	0.742685
H	-4.375874	0.559971	1.994353
H	-4.848717	0.992105	0.356810
H	-4.791910	-0.693715	0.838961

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	1.204505
O2	N6	1.207956
O3	N7	1.218647
O4	N7	1.205573
N5	H26	1.009154
N5	C8	1.464145
N5	C11	1.355659
N6	C12	1.460297
N7	C13	1.446745
C8	H21	1.090428
C8	C9	1.527089
C8	C10	1.532757
C9	H22	1.092735
C9	H23	1.094647
C9	C15	1.522387
C10	C16	1.521955
C10	H25	1.093509
C10	H24	1.093129
C11	C13	1.418721
C11	C12	1.411641
C12	C14	1.384330
C13	C18	1.390352
C14	C19	1.501629
C14	C17	1.404229
C15	H27	1.089700
C15	H29	1.090619
C15	H28	1.089464
C16	H32	1.090541
C16	H30	1.090063
C16	H31	1.089558
C17	C20	1.500942
C17	C18	1.375619
C18	H33	1.080409
C19	H36	1.088457
C19	H35	1.090909
C19	H34	1.086475
C20	H37	1.090713
C20	H38	1.091805
C20	H39	1.088607

Total SCF energy

	Value	Units
Total Energy	-971.89777227	Eh
Nuclear Repulsion	1707.18214246	Eh
Electronic Energy	-2679.07991473	Eh
One Electron Energy	-4713.91459589	Eh
Two Electron Energy	2034.83468116	Eh
Potential Energy	-1939.83451944	Eh
Kinetic Energy	967.93674716	Eh
Virial Ratio	2.00409224
Dispersion correction	-0.020907981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.60293	-10.22831	-0.62539
y	1.96413	-1.51530	0.44884
z	6.44168	-5.64904	0.79264
μ [Debye]			2.80848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-971.89777227	Eh
Final Single Point Energy	-971.91868026
Nuclear Repulsion	1707.18214246	Eh
Dispersion correction	-0.020907981	Eh

Report data

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