pendimethalin_CONF1_gas

Title:	pendimethalin_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378382
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_gas
O	0.613381	2.806769	0.259237
O	0.699868	1.665183	2.073366
O	0.106104	-3.164795	-0.313964
O	-1.851465	-3.301978	-1.142170
N	1.108570	-0.781126	0.237236
N	0.308275	1.864978	0.951821
N	-0.974043	-2.678270	-0.599361
C	2.299844	-0.014556	-0.129762
C	2.228716	0.472545	-1.581281
C	3.507620	-0.915463	0.120705
C	-0.188383	-0.406391	0.130614
C	-0.643605	0.902625	0.403736
C	-1.222836	-1.291258	-0.270694
C	-1.949798	1.344115	0.278137
C	3.290752	1.507321	-1.924114
C	3.697084	-1.300635	1.581404
C	-2.928445	0.431467	-0.147093
C	-2.539799	-0.864246	-0.396664
C	-2.331316	2.761262	0.595158
C	-4.365860	0.830510	-0.314457
H	2.426932	0.845742	0.529978
H	2.306863	-0.391639	-2.248139
H	1.246551	0.913460	-1.768318
H	4.398476	-0.390935	-0.228574
H	3.424869	-1.812559	-0.503378
H	1.221726	-1.777295	0.120627
H	4.303019	1.112662	-1.836034
H	3.170882	1.857232	-2.948884
H	3.211577	2.377271	-1.270774
H	4.593413	-1.906992	1.708531
H	3.804425	-0.414916	2.208720
H	2.854995	-1.872822	1.969429
H	-3.281830	-1.582704	-0.713508
H	-2.151077	3.409185	-0.263581
H	-3.386529	2.831600	0.843606
H	-1.782160	3.177204	1.437492
H	-4.947310	0.007695	-0.726611
H	-4.828964	1.108161	0.634430
H	-4.478439	1.678614	-0.991090

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	1.208194
O2	N6	1.204627
O3	N7	1.218555
O4	N7	1.205621
N5	H26	1.009334
N5	C8	1.463370
N5	C11	1.354209
N6	C12	1.460341
N7	C13	1.446970
C8	C9	1.532721
C8	H21	1.091568
C8	C10	1.527446
C9	C15	1.521912
C9	H23	1.092720
C9	H22	1.094359
C10	H24	1.091215
C10	H25	1.095951
C10	C16	1.522464
C11	C13	1.419201
C11	C12	1.412567
C12	C14	1.384496
C13	C18	1.390180
C14	C19	1.501454
C14	C17	1.404100
C15	H27	1.090045
C15	H28	1.089477
C15	H29	1.090841
C16	H31	1.090663
C16	H32	1.089530
C16	H30	1.089603
C17	C20	1.501136
C17	C18	1.375574
C18	H33	1.080362
C19	H36	1.088167
C19	H35	1.086346
C19	H34	1.090744
C20	H39	1.090773
C20	H38	1.091761
C20	H37	1.088568

Total SCF energy

	Value	Units
Total Energy	-971.89835471	Eh
Nuclear Repulsion	1696.35496554	Eh
Electronic Energy	-2668.25332025	Eh
One Electron Energy	-4692.26854663	Eh
Two Electron Energy	2024.01522638	Eh
Potential Energy	-1939.83179762	Eh
Kinetic Energy	967.93344291	Eh
Virial Ratio	2.00409626
Dispersion correction	-0.020212592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.49950	-12.09354	-0.59404
y	8.78529	-7.90355	0.88174
z	-3.67372	3.36580	-0.30792
μ [Debye]			2.81344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-971.89835471	Eh
Final Single Point Energy	-971.91856731
Nuclear Repulsion	1696.35496554	Eh
Dispersion correction	-0.020212592	Eh

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