metsulfuron-methyl_CONF22_gas

Title:	metsulfuron-methyl_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426251
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_CONF22_gas
S	1.355722	1.978103	-0.646312
O	1.749889	3.268245	-0.144837
O	1.065306	1.772227	-2.048324
O	2.165521	-1.306841	-2.886411
O	0.477437	-1.104675	-1.434168
O	0.732541	1.759811	2.269130
O	-4.910092	-1.961015	2.159396
N	-0.031934	1.469137	0.139537
N	-1.243690	0.719074	1.985750
N	-2.283178	0.053136	0.018517
N	-3.081600	-0.613860	2.126675
N	-4.143373	-1.368027	0.157283
C	2.588974	0.791276	-0.155015
C	2.674765	-0.451684	-0.781198
C	3.523350	1.184235	0.788590
C	3.731380	-1.289338	-0.450189
C	4.555814	0.323741	1.127475
C	4.661698	-0.907751	0.504917
C	1.632752	-0.961471	-1.726357
C	-0.102123	1.359428	1.500308
C	-2.231931	0.036070	1.338042
C	-3.252719	-0.682354	-0.528416
C	-4.013043	-1.286871	1.479144
C	1.271514	-1.814935	-3.870965
C	-3.305743	-0.713787	-2.016129
C	-4.844305	-1.936410	3.577328
H	3.445205	2.156566	1.252140
H	-0.741198	0.979084	-0.420067
H	3.825171	-2.251676	-0.935199
H	5.281015	0.624343	1.871063
H	5.473246	-1.576843	0.757539
H	-2.333914	-1.012633	-2.409325
H	-3.512567	0.284721	-2.403387
H	-4.074736	-1.397317	-2.362952
H	1.881526	-2.031213	-4.743185
H	0.777767	-2.726799	-3.533980
H	-4.954595	-0.924819	3.968592
H	-5.672639	-2.550781	3.918683
H	-3.905610	-2.351774	3.944460
H	0.514495	-1.075019	-4.130150
H	-1.268349	0.650609	2.992460

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	1.780686
S1	N8	1.673976
S1	O3	1.446501
S1	O2	1.439205
O4	C24	1.423641
O4	C19	1.322440
O5	C19	1.200264
O6	C20	1.203353
O7	C26	1.419671
O7	C23	1.312216
N8	C20	1.366989
N8	H28	1.027796
N9	C20	1.396024
N9	C21	1.364786
N9	H41	1.009337
N10	C22	1.334201
N10	C21	1.320630
N11	C21	1.329018
N11	C23	1.319025
N12	C23	1.330747
N12	C22	1.316661
C13	C14	1.394423
C13	C15	1.384870
C14	C19	1.496329
C14	C16	1.388404
C15	C17	1.386101
C15	H27	1.080006
C16	C18	1.386841
C16	H29	1.081724
C17	C18	1.383966
C17	H30	1.081296
C18	H31	1.081717
C22	C25	1.488989
C24	H36	1.090340
C24	H40	1.089830
C24	H35	1.086121
C25	H33	1.090763
C25	H32	1.090121
C25	H34	1.085748
C26	H37	1.090215
C26	H39	1.090166
C26	H38	1.086330

Total SCF energy

	Value	Units
Total Energy	-1666.00827621	Eh
Nuclear Repulsion	2664.52194384	Eh
Electronic Energy	-4330.53022006	Eh
One Electron Energy	-7579.54160045	Eh
Two Electron Energy	3249.01138040	Eh
Potential Energy	-3326.17249051	Eh
Kinetic Energy	1660.16421430	Eh
Virial Ratio	2.00352017
Dispersion correction	-0.021569026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.66134	4.66413	0.00280
y	-13.01303	10.94738	-2.06564
z	-2.64533	3.07599	0.43066
μ [Debye]			5.36334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00827621	Eh
Final Single Point Energy	-1666.02984524
Nuclear Repulsion	2664.52194384	Eh
Dispersion correction	-0.021569026	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License