metsulfuron-methyl_CONF12_gas

Title:	metsulfuron-methyl_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426262
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_CONF12_gas
S	1.603683	0.399661	1.576174
O	1.506490	-1.005926	1.907464
O	2.082936	1.361176	2.534981
O	2.305800	-2.712859	-1.118676
O	0.475162	-1.467403	-0.820716
O	0.496790	2.938874	0.421708
O	-3.336766	-2.067034	0.798401
N	0.055124	0.807695	1.097886
N	-1.551196	2.091837	0.006490
N	-3.620181	1.553582	-0.772970
N	-2.388743	-0.030052	0.455130
N	-4.515902	-0.587816	-0.376826
C	2.580943	0.576076	0.096243
C	2.612934	-0.416852	-0.883683
C	3.395350	1.692801	0.006301
C	3.496020	-0.272022	-1.945920
C	4.246837	1.836148	-1.077865
C	4.301089	0.852014	-2.048496
C	1.667885	-1.573243	-0.907042
C	-0.257158	2.005968	0.518435
C	-2.547726	1.163349	-0.101923
C	-4.574626	0.633952	-0.882021
C	-3.402049	-0.864777	0.282940
C	1.505856	-3.887219	-1.208546
C	-5.791647	1.003053	-1.660606
C	-2.172349	-2.437446	1.528754
H	3.364878	2.445107	0.780288
H	-0.624214	0.045150	1.022478
H	3.545964	-1.036904	-2.708647
H	4.872080	2.714912	-1.154012
H	4.973027	0.953289	-2.889945
H	-5.586561	0.891908	-2.727203
H	-6.059704	2.043448	-1.490378
H	-6.624165	0.352417	-1.408031
H	0.959202	-4.062582	-0.282273
H	0.795127	-3.827782	-2.032638
H	-1.279224	-2.407307	0.905113
H	-2.022201	-1.798026	2.399261
H	-2.350714	-3.456007	1.861548
H	2.197989	-4.705968	-1.381044
H	-1.755983	2.976744	-0.434557

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	1.782233
S1	N8	1.671313
S1	O2	1.447368
S1	O3	1.439967
O4	C24	1.423766
O4	C19	1.323045
O5	C19	1.200518
O6	C20	1.203373
O7	C26	1.423548
O7	C23	1.309727
N8	C20	1.367166
N8	H28	1.024042
N9	C20	1.394272
N9	C21	1.366351
N9	H41	1.009713
N10	C22	1.329878
N10	C21	1.323913
N11	C21	1.326571
N11	C23	1.324086
N12	C23	1.323883
N12	C22	1.323400
C13	C14	1.395415
C13	C15	1.385071
C14	C19	1.493621
C14	C16	1.388944
C15	C17	1.385999
C15	H27	1.079791
C16	C18	1.386404
C16	H29	1.081338
C17	C18	1.383325
C17	H30	1.081181
C18	H31	1.081570
C22	C25	1.491164
C24	H36	1.089861
C24	H35	1.089754
C24	H40	1.085888
C25	H32	1.091807
C25	H33	1.087775
C25	H34	1.086374
C26	H38	1.090497
C26	H37	1.089729
C26	H39	1.086293

Total SCF energy

	Value	Units
Total Energy	-1666.00837359	Eh
Nuclear Repulsion	2694.83562500	Eh
Electronic Energy	-4360.84399859	Eh
One Electron Energy	-7639.86862020	Eh
Two Electron Energy	3279.02462161	Eh
Potential Energy	-3326.16991972	Eh
Kinetic Energy	1660.16154613	Eh
Virial Ratio	2.00352184
Dispersion correction	-0.022516866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.11125	5.25615	0.14490
y	-8.88034	8.04730	-0.83304
z	-9.18840	7.40112	-1.78728
μ [Debye]			5.02565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00837359	Eh
Final Single Point Energy	-1666.03089046
Nuclear Repulsion	2694.835625	Eh
Dispersion correction	-0.022516866	Eh

Report data

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