metsulfuron-methyl_CONF28_gas

Title:	metsulfuron-methyl_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426245
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_CONF28_gas
S	1.380477	1.953481	-0.656018
O	1.774122	3.246493	-0.161684
O	1.107127	1.734851	-2.059266
O	2.220594	-1.344905	-2.861001
O	0.505322	-1.134198	-1.442107
O	0.706406	1.798012	2.252969
O	-4.983829	-1.850706	2.130868
N	-0.019463	1.458287	0.116749
N	-1.275686	0.771694	1.957758
N	-2.274782	0.050731	-0.010842
N	-3.137413	-0.528162	2.098118
N	-4.160275	-1.336611	0.129569
C	2.600467	0.765976	-0.135549
C	2.691010	-0.482443	-0.749828
C	3.518496	1.161218	0.823140
C	3.734719	-1.324396	-0.390042
C	4.537909	0.296802	1.190108
C	4.647866	-0.940862	0.580602
C	1.666135	-0.993935	-1.712978
C	-0.117164	1.386086	1.478420
C	-2.257898	0.080823	1.309417
C	-3.241844	-0.688908	-0.556543
C	-4.061396	-1.211523	1.450651
C	1.345726	-1.857125	-3.860332
C	-3.258202	-0.771611	-2.043122
C	-4.947304	-1.784981	3.548319
H	3.437366	2.137982	1.276765
H	-0.720035	0.957007	-0.444111
H	3.831849	-2.291295	-0.865174
H	5.250124	0.599268	1.945356
H	5.449368	-1.613203	0.855653
H	-3.460723	0.212273	-2.468497
H	-4.016442	-1.469617	-2.384808
H	-2.276127	-1.078157	-2.403191
H	0.588245	-1.122361	-4.131078
H	1.970986	-2.068570	-4.722505
H	-5.053909	-0.761289	3.907725
H	-5.789395	-2.380063	3.890205
H	-4.021241	-2.199529	3.947160
H	0.852857	-2.772414	-3.532337
H	-1.324366	0.736428	2.965328

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	1.780290
S1	N8	1.673983
S1	O3	1.446245
S1	O2	1.439167
O4	C24	1.423526
O4	C19	1.322332
O5	C19	1.200221
O6	C20	1.203277
O7	C26	1.419444
O7	C23	1.312301
N8	C20	1.367080
N8	H28	1.027933
N9	C20	1.396215
N9	C21	1.364694
N9	H41	1.009362
N10	C22	1.334191
N10	C21	1.320710
N11	C21	1.329082
N11	C23	1.319068
N12	C23	1.330670
N12	C22	1.316732
C13	C14	1.394305
C13	C15	1.384947
C14	C19	1.496546
C14	C16	1.388402
C15	C17	1.386032
C15	H27	1.080012
C16	C18	1.386754
C16	H29	1.081702
C17	C18	1.383980
C17	H30	1.081266
C18	H31	1.081712
C22	C25	1.488968
C24	H40	1.090071
C24	H35	1.089476
C24	H36	1.085818
C25	H32	1.090865
C25	H34	1.089996
C25	H33	1.085767
C26	H39	1.090191
C26	H37	1.090175
C26	H38	1.086336

Total SCF energy

	Value	Units
Total Energy	-1666.00839619	Eh
Nuclear Repulsion	2662.64647196	Eh
Electronic Energy	-4328.65486815	Eh
One Electron Energy	-7575.78965422	Eh
Two Electron Energy	3247.13478606	Eh
Potential Energy	-3326.17487044	Eh
Kinetic Energy	1660.16647425	Eh
Virial Ratio	2.00351888
Dispersion correction	-0.021527808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.67728	4.66329	-0.01399
y	-12.98837	10.94130	-2.04706
z	-2.53311	2.99045	0.45733
μ [Debye]			5.33161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00839619	Eh
Final Single Point Energy	-1666.029924
Nuclear Repulsion	2662.64647196	Eh
Dispersion correction	-0.021527808	Eh

Report data

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