pendimethalin_CONF8_gas

Title:	pendimethalin_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378374
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_CONF8_gas
O	0.537972	2.984142	0.507924
O	0.682770	1.685086	2.207440
O	0.286077	-3.001715	-0.403681
O	-1.648686	-3.168143	-1.279008
N	1.194496	-0.611536	0.276993
N	0.285744	1.964866	1.105574
N	-0.804754	-2.539445	-0.690418
C	2.370017	0.176508	-0.095094
C	2.929543	-0.330292	-1.429097
C	3.414088	0.161101	1.024066
C	-0.110421	-0.275623	0.146080
C	-0.614105	1.006093	0.466332
C	-1.106782	-1.177122	-0.310146
C	-1.932039	1.409126	0.331478
C	1.962987	-0.169918	-2.593361
C	3.875298	-1.226443	1.449237
C	-2.870543	0.483314	-0.154476
C	-2.434556	-0.787537	-0.447567
C	-2.370818	2.793545	0.714246
C	-4.318130	0.838388	-0.335118
H	2.075435	1.210609	-0.270007
H	3.847635	0.226291	-1.636815
H	3.226718	-1.379313	-1.339524
H	3.009194	0.684376	1.890502
H	4.273367	0.746427	0.686184
H	1.339006	-1.605565	0.176700
H	1.622353	0.862467	-2.689619
H	2.437916	-0.448685	-3.533569
H	1.080910	-0.800108	-2.482628
H	4.333463	-1.785237	0.632351
H	4.619247	-1.151142	2.241796
H	3.050900	-1.820912	1.845077
H	-3.146032	-1.515960	-0.808700
H	-3.442269	2.826400	0.889186
H	-1.893033	3.157555	1.622350
H	-2.143420	3.504877	-0.080592
H	-4.860524	0.013846	-0.794451
H	-4.810024	1.056660	0.614805
H	-4.448760	1.710434	-0.977177

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	1.208192
O2	N6	1.204166
O3	N7	1.218944
O4	N7	1.205786
N5	H26	1.009473
N5	C8	1.463322
N5	C11	1.353804
N6	C12	1.462055
N7	C13	1.446289
C8	C9	1.532801
C8	C10	1.530634
C8	H21	1.089375
C9	H22	1.093538
C9	C15	1.521664
C9	H23	1.093975
C10	H25	1.093221
C10	H24	1.090168
C10	C16	1.522749
C11	C13	1.419006
C11	C12	1.413879
C12	C14	1.384764
C13	C18	1.390556
C14	C19	1.501884
C14	C17	1.405016
C15	H27	1.091383
C15	H28	1.089614
C15	H29	1.089707
C16	H30	1.090628
C16	H32	1.090740
C16	H31	1.089624
C17	C20	1.501405
C17	C18	1.375154
C18	H33	1.080377
C19	H35	1.088777
C19	H34	1.086136
C19	H36	1.090628
C20	H38	1.091767
C20	H39	1.090765
C20	H37	1.088599

Total SCF energy

	Value	Units
Total Energy	-971.89646965	Eh
Nuclear Repulsion	1704.71450997	Eh
Electronic Energy	-2676.61097962	Eh
One Electron Energy	-4709.01247332	Eh
Two Electron Energy	2032.40149370	Eh
Potential Energy	-1939.82812239	Eh
Kinetic Energy	967.93165274	Eh
Virial Ratio	2.00409617
Dispersion correction	-0.020803921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.35606	-9.96690	-0.61085
y	5.13996	-4.30734	0.83262
z	-4.21496	3.92783	-0.28713
μ [Debye]			2.72440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-971.89646965	Eh
Final Single Point Energy	-971.91727357
Nuclear Repulsion	1704.71450997	Eh
Dispersion correction	-0.020803921	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License