metsulfuron-methyl_CONF17_gas

Title:	metsulfuron-methyl_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426257
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_CONF17_gas
S	1.605557	0.391403	1.577926
O	1.504208	-1.014381	1.907280
O	2.089174	1.349803	2.537856
O	2.286504	-2.714699	-1.137458
O	0.464291	-1.462134	-0.819507
O	0.505865	2.935622	0.424664
O	-3.341656	-2.058714	0.811145
N	0.058475	0.806103	1.102901
N	-1.545116	2.094096	0.012599
N	-3.612677	1.557932	-0.772363
N	-2.388414	-0.024457	0.464894
N	-4.513172	-0.580986	-0.373258
C	2.582322	0.566745	0.097423
C	2.607499	-0.422210	-0.887015
C	3.404623	1.677980	0.012403
C	3.491570	-0.278509	-1.948557
C	4.257448	1.820254	-1.070925
C	4.304823	0.840176	-2.045947
C	1.655918	-1.573226	-0.913940
C	-0.250681	2.005137	0.523415
C	-2.542844	1.167143	-0.096094
C	-4.567528	0.639895	-0.882778
C	-3.403113	-0.858043	0.291218
C	1.480183	-3.884628	-1.228379
C	-5.781104	1.002724	-1.669333
C	-2.181631	-2.428011	1.548828
H	3.379324	2.427127	0.789675
H	-0.624379	0.046439	1.029552
H	3.536220	-1.040041	-2.714970
H	4.889395	2.694637	-1.142311
H	4.977735	0.940280	-2.886770
H	-5.967747	2.072829	-1.627275
H	-6.648771	0.452092	-1.315115
H	-5.625534	0.734642	-2.716356
H	2.166090	-4.704035	-1.421890
H	0.948456	-4.068683	-0.294897
H	-2.364838	-3.443657	1.888035
H	-1.285704	-2.405453	0.928698
H	-2.032712	-1.783126	2.415536
H	0.755803	-3.812905	-2.039655
H	-1.746492	2.978752	-0.430508

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	1.782331
S1	N8	1.670655
S1	O2	1.447403
S1	O3	1.440098
O4	C24	1.423782
O4	C19	1.323087
O5	C19	1.200514
O6	C20	1.203294
O7	C26	1.423452
O7	C23	1.309852
N8	C20	1.367137
N8	H28	1.024089
N9	C20	1.394421
N9	C21	1.366205
N9	H41	1.009709
N10	C22	1.329182
N10	C21	1.324613
N11	C21	1.326072
N11	C23	1.324629
N12	C22	1.324053
N12	C23	1.323072
C13	C14	1.395630
C13	C15	1.385009
C14	C19	1.493676
C14	C16	1.388921
C15	C17	1.386056
C15	H27	1.079821
C16	C18	1.386478
C16	H29	1.081348
C17	C18	1.383281
C17	H30	1.081202
C18	H31	1.081580
C22	C25	1.491000
C24	H40	1.089972
C24	H36	1.089953
C24	H35	1.085975
C25	H34	1.091937
C25	H32	1.087074
C25	H33	1.086974
C26	H39	1.090521
C26	H38	1.089842
C26	H37	1.086353

Total SCF energy

	Value	Units
Total Energy	-1666.00832693	Eh
Nuclear Repulsion	2695.16652156	Eh
Electronic Energy	-4361.17484849	Eh
One Electron Energy	-7640.53427460	Eh
Two Electron Energy	3279.35942610	Eh
Potential Energy	-3326.16982322	Eh
Kinetic Energy	1660.16149629	Eh
Virial Ratio	2.00352184
Dispersion correction	-0.022515665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.15316	5.29191	0.13874
y	-8.89204	8.05635	-0.83569
z	-9.20843	7.41812	-1.79031
μ [Debye]			5.03432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00832693	Eh
Final Single Point Energy	-1666.03084259
Nuclear Repulsion	2695.16652156	Eh
Dispersion correction	-0.022515665	Eh

Report data

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