metsulfuron-methyl_CONF42_gas

Title:	metsulfuron-methyl_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426229
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_CONF42_gas
S	1.728218	0.665656	1.533634
O	1.758048	-0.675022	2.074350
O	2.099830	1.802957	2.334113
O	2.820981	-2.773468	-0.401246
O	0.847056	-1.730936	-0.532823
O	0.378921	2.994920	0.217309
O	-5.767355	0.584097	-1.012611
N	0.160423	0.859041	0.990894
N	-1.617249	1.978732	-0.016626
N	-2.178553	-0.238238	0.395396
N	-3.719189	1.284659	-0.527926
N	-4.327101	-0.968596	-0.175333
C	2.707903	0.683862	0.047323
C	2.860698	-0.468169	-0.724567
C	3.402830	1.843887	-0.252424
C	3.747227	-0.436851	-1.792865
C	4.259751	1.865912	-1.342103
C	4.437069	0.725063	-2.105000
C	2.046751	-1.706358	-0.516971
C	-0.283977	2.006928	0.394738
C	-2.531333	0.966380	-0.042037
C	-3.107358	-1.178403	0.292650
C	-4.575552	0.279896	-0.555739
C	2.164997	-4.022341	-0.216788
C	-2.739862	-2.547097	0.749310
C	-6.749482	-0.440061	-1.074224
H	3.279143	2.721049	0.365669
H	-0.437432	0.024847	0.947901
H	3.894380	-1.324083	-2.393793
H	4.796344	2.773334	-1.582582
H	5.117045	0.733230	-2.946302
H	-3.445874	-3.283896	0.376885
H	-2.748017	-2.583637	1.840362
H	-1.729223	-2.791764	0.426025
H	2.955324	-4.760991	-0.116949
H	1.555956	-4.016523	0.687040
H	-6.444018	-1.252098	-1.733896
H	-6.962889	-0.854465	-0.089077
H	-7.641551	0.036676	-1.470702
H	1.533996	-4.275046	-1.069533
H	-1.939954	2.851793	-0.408308

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	1.780234
S1	N8	1.670313
S1	O2	1.445919
S1	O3	1.439554
O4	C24	1.422682
O4	C19	1.323461
O5	C19	1.200051
O6	C20	1.202931
O7	C26	1.420306
O7	C23	1.312122
N8	C20	1.367676
N8	H28	1.027209
N9	C20	1.395575
N9	C21	1.364204
N9	H41	1.009846
N10	C21	1.329250
N10	C22	1.325574
N11	C21	1.322268
N11	C23	1.320485
N12	C23	1.328597
N12	C22	1.323178
C13	C14	1.395111
C13	C15	1.385074
C14	C19	1.496235
C14	C16	1.388587
C15	C17	1.386434
C15	H27	1.080162
C16	C18	1.386851
C16	H29	1.081642
C17	C18	1.383832
C17	H30	1.081285
C18	H31	1.081769
C22	C25	1.488931
C24	H40	1.090503
C24	H36	1.089894
C24	H35	1.086365
C25	H33	1.091694
C25	H34	1.088929
C25	H32	1.086290
C26	H37	1.089899
C26	H38	1.089857
C26	H39	1.086398

Total SCF energy

	Value	Units
Total Energy	-1666.00867521	Eh
Nuclear Repulsion	2642.95395376	Eh
Electronic Energy	-4308.96262897	Eh
One Electron Energy	-7536.55086637	Eh
Two Electron Energy	3227.58823740	Eh
Potential Energy	-3326.17690136	Eh
Kinetic Energy	1660.16822615	Eh
Virial Ratio	2.00351799
Dispersion correction	-0.021061665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.25071	6.57438	-0.67634
y	-15.76016	13.99249	-1.76767
z	-7.03707	5.38945	-1.64762
μ [Debye]			6.37820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00867521	Eh
Final Single Point Energy	-1666.02973687
Nuclear Repulsion	2642.95395376	Eh
Dispersion correction	-0.021061665	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License