metsulfuron-methyl_CONF16_gas

Title:	metsulfuron-methyl_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426258
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metsulfuron-methyl_CONF16_gas
S	1.593838	0.402007	1.570319
O	1.491220	-1.002412	1.905276
O	2.071601	1.364600	2.529020
O	2.284714	-2.713991	-1.132429
O	0.465155	-1.454047	-0.828651
O	0.495864	2.939358	0.395315
O	-3.343525	-2.056293	0.815097
N	0.049487	0.813198	1.085385
N	-1.554207	2.093305	-0.013733
N	-3.622155	1.548220	-0.793329
N	-2.394059	-0.023477	0.452665
N	-4.519058	-0.589523	-0.378976
C	2.581245	0.570565	0.096079
C	2.612551	-0.422171	-0.884350
C	3.408796	1.678154	0.015448
C	3.508276	-0.286007	-1.937039
C	4.274234	1.812484	-1.058870
C	4.327839	0.828524	-2.029556
C	1.656979	-1.569627	-0.915254
C	-0.259879	2.008759	0.498521
C	-2.552024	1.165252	-0.115961
C	-4.576665	0.626776	-0.895630
C	-3.406828	-0.859240	0.287679
C	1.474294	-3.880941	-1.224924
C	-5.807862	1.006147	-1.646265
C	-2.180725	-2.419809	1.551342
H	3.378565	2.430278	0.789612
H	-0.632600	0.052587	1.015055
H	3.557896	-1.050381	-2.700227
H	4.910996	2.683651	-1.126512
H	5.010571	0.922284	-2.863127
H	-5.547025	1.451832	-2.604908
H	-6.363356	1.760039	-1.086785
H	-6.447430	0.142621	-1.801364
H	0.750583	-3.806314	-2.036522
H	2.157292	-4.702899	-1.418348
H	-2.362556	-3.432782	1.898931
H	-1.287059	-2.401520	0.927689
H	-2.028624	-1.768154	2.412503
H	0.941501	-4.063333	-0.291719
H	-1.755514	2.975294	-0.462191

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.782349
S1	N8	1.670107
S1	O2	1.447453
S1	O3	1.440122
O4	C24	1.423766
O4	C19	1.323172
O5	C19	1.200543
O6	C20	1.203251
O7	C26	1.423483
O7	C23	1.309623
N8	C20	1.367290
N8	H28	1.024069
N9	C20	1.394574
N9	C21	1.366518
N9	H41	1.009725
N10	C22	1.330644
N10	C21	1.323130
N11	C21	1.327164
N11	C23	1.323413
N12	C23	1.324474
N12	C22	1.322737
C13	C14	1.395617
C13	C15	1.384953
C14	C19	1.493562
C14	C16	1.388891
C15	C17	1.386069
C15	H27	1.079784
C16	C18	1.386514
C16	H29	1.081289
C17	C18	1.383214
C17	H30	1.081191
C18	H31	1.081552
C22	C25	1.491047
C24	H35	1.089962
C24	H40	1.089957
C24	H36	1.086054
C25	H33	1.090846
C25	H32	1.088884
C25	H34	1.085716
C26	H39	1.090590
C26	H38	1.089916
C26	H37	1.086276

Total SCF energy

	Value	Units
Total Energy	-1666.00833924	Eh
Nuclear Repulsion	2694.87375560	Eh
Electronic Energy	-4360.88209484	Eh
One Electron Energy	-7639.95477925	Eh
Two Electron Energy	3279.07268441	Eh
Potential Energy	-3326.17093617	Eh
Kinetic Energy	1660.16259693	Eh
Virial Ratio	2.00352119
Dispersion correction	-0.022512521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.16117	5.29646	0.13529
y	-8.82216	7.99619	-0.82597
z	-8.96661	7.21829	-1.74832
μ [Debye]			4.92685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00833924	Eh
Final Single Point Energy	-1666.03085176
Nuclear Repulsion	2694.8737556	Eh
Dispersion correction	-0.022512521	Eh

Report data

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