metsulfuron-methyl_CONF20_gas

Title:	metsulfuron-methyl_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426253
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_CONF20_gas
S	1.581627	0.410310	1.554107
O	1.478917	-0.992307	1.896659
O	2.050006	1.378432	2.511961
O	2.320855	-2.728296	-1.090793
O	0.486778	-1.476340	-0.841962
O	0.487207	2.943165	0.366186
O	-3.359471	-2.046854	0.797171
N	0.041177	0.815800	1.053575
N	-1.563713	2.098365	-0.040392
N	-3.646935	1.567732	-0.787403
N	-2.404738	-0.017852	0.426953
N	-4.548577	-0.566823	-0.367035
C	2.580695	0.572730	0.087587
C	2.627342	-0.430057	-0.881571
C	3.399867	1.686215	0.001532
C	3.530566	-0.298860	-1.928404
C	4.272348	1.815732	-1.067622
C	4.341711	0.821308	-2.026800
C	1.680580	-1.585121	-0.906717
C	-0.268474	2.012497	0.469075
C	-2.566668	1.174997	-0.131439
C	-4.608179	0.652486	-0.877232
C	-3.425536	-0.847095	0.276262
C	1.521697	-3.903443	-1.175673
C	-5.836058	1.028130	-1.635086
C	-2.185499	-2.420827	1.510459
H	3.357548	2.446522	0.767143
H	-0.640724	0.054961	0.981718
H	3.592722	-1.071592	-2.682292
H	4.902422	2.691367	-1.140201
H	5.030524	0.911256	-2.855792
H	-5.631203	0.978837	-2.706177
H	-6.128952	2.052070	-1.411994
H	-6.651931	0.346630	-1.412222
H	2.214928	-4.723468	-1.338786
H	0.971481	-4.071506	-0.249904
H	-1.302937	-2.402580	0.871293
H	-2.015111	-1.775886	2.373215
H	-2.366187	-3.435288	1.854395
H	0.814195	-3.850788	-2.003201
H	-1.767580	2.982782	-0.482861

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	1.781909
S1	N8	1.669713
S1	O2	1.447489
S1	O3	1.440182
O4	C24	1.423667
O4	C19	1.323135
O5	C19	1.200496
O6	C20	1.203238
O7	C26	1.423673
O7	C23	1.309631
N8	C20	1.367336
N8	H28	1.024221
N9	C20	1.394480
N9	C21	1.366315
N9	H41	1.009720
N10	C22	1.330314
N10	C21	1.323445
N11	C21	1.326993
N11	C23	1.323775
N12	C23	1.324237
N12	C22	1.323090
C13	C14	1.395358
C13	C15	1.385026
C14	C19	1.493708
C14	C16	1.388843
C15	C17	1.386033
C15	H27	1.079823
C16	C18	1.386512
C16	H29	1.081353
C17	C18	1.383370
C17	H30	1.081202
C18	H31	1.081564
C22	C25	1.491019
C24	H40	1.090016
C24	H36	1.089968
C24	H35	1.086101
C25	H32	1.091619
C25	H33	1.088122
C25	H34	1.086167
C26	H38	1.090564
C26	H37	1.089854
C26	H39	1.086311

Total SCF energy

	Value	Units
Total Energy	-1666.00845332	Eh
Nuclear Repulsion	2692.72551351	Eh
Electronic Energy	-4358.73396683	Eh
One Electron Energy	-7635.64939852	Eh
Two Electron Energy	3276.91543168	Eh
Potential Energy	-3326.16939968	Eh
Kinetic Energy	1660.16094636	Eh
Virial Ratio	2.00352225
Dispersion correction	-0.022472498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.01867	5.18018	0.16151
y	-8.92396	8.07852	-0.84544
z	-8.95407	7.19285	-1.76122
μ [Debye]			4.98267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00845332	Eh
Final Single Point Energy	-1666.03092582
Nuclear Repulsion	2692.72551351	Eh
Dispersion correction	-0.022472498	Eh

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