metsulfuron-methyl_CONF24_gas

Title:	metsulfuron-methyl_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426249
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_CONF24_gas
S	1.348582	1.979982	-0.645016
O	1.744044	3.268737	-0.140780
O	1.050897	1.778804	-2.046139
O	2.157948	-1.286620	-2.908073
O	0.473251	-1.100184	-1.449713
O	0.731781	1.766748	2.275565
O	-4.896488	-1.976730	2.179239
N	-0.033308	1.465576	0.146879
N	-1.241713	0.719514	1.996852
N	-2.279083	0.043076	0.032519
N	-3.074782	-0.620348	2.142851
N	-4.132992	-1.385542	0.175674
C	2.585119	0.792644	-0.164482
C	2.670400	-0.446944	-0.797326
C	3.520546	1.180499	0.780292
C	3.727481	-1.286195	-0.472119
C	4.553404	0.318217	1.113514
C	4.658767	-0.909883	0.484135
C	1.627383	-0.951920	-1.744124
C	-0.102109	1.361684	1.508452
C	-2.227688	0.030524	1.352101
C	-3.245139	-0.698518	-0.512245
C	-4.003045	-1.299591	1.497214
C	1.263077	-1.789602	-3.894193
C	-3.296342	-0.735815	-1.999798
C	-4.829372	-1.951419	3.596731
H	3.442800	2.150262	1.249363
H	-0.743362	0.972877	-0.409806
H	3.820779	-2.245885	-0.962463
H	5.279050	0.615114	1.858167
H	5.470635	-1.580364	0.732045
H	-3.509382	0.259903	-2.390816
H	-4.060250	-1.425762	-2.345162
H	-2.321962	-1.029374	-2.390611
H	0.495674	-1.054848	-4.136978
H	1.869649	-1.985256	-4.773631
H	-5.652267	-2.572556	3.939107
H	-3.886959	-2.359058	3.963026
H	-4.947656	-0.940883	3.988393
H	0.782449	-2.712244	-3.567744
H	-1.265585	0.655468	3.003981

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	1.780367
S1	N8	1.673718
S1	O3	1.446456
S1	O2	1.439282
O4	C24	1.423453
O4	C19	1.322233
O5	C19	1.200284
O6	C20	1.203292
O7	C26	1.419306
O7	C23	1.312218
N8	C20	1.367263
N8	H28	1.028021
N9	C20	1.396286
N9	C21	1.364756
N9	H41	1.009446
N10	C22	1.334164
N10	C21	1.320642
N11	C21	1.329093
N11	C23	1.319049
N12	C23	1.330692
N12	C22	1.316631
C13	C14	1.394397
C13	C15	1.384938
C14	C19	1.496433
C14	C16	1.388352
C15	C17	1.386132
C15	H27	1.080052
C16	C18	1.386840
C16	H29	1.081733
C17	C18	1.383997
C17	H30	1.081304
C18	H31	1.081727
C22	C25	1.488901
C24	H40	1.090340
C24	H35	1.089824
C24	H36	1.086104
C25	H32	1.090750
C25	H34	1.090105
C25	H33	1.085753
C26	H39	1.090217
C26	H38	1.090176
C26	H37	1.086365

Total SCF energy

	Value	Units
Total Energy	-1666.00826136	Eh
Nuclear Repulsion	2664.40963637	Eh
Electronic Energy	-4330.41789774	Eh
One Electron Energy	-7579.31270946	Eh
Two Electron Energy	3248.89481172	Eh
Potential Energy	-3326.17242799	Eh
Kinetic Energy	1660.16416662	Eh
Virial Ratio	2.00352019
Dispersion correction	-0.021576109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.62324	4.63302	0.00978
y	-13.03743	10.96981	-2.06762
z	-2.66996	3.09267	0.42271
μ [Debye]			5.36423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00826136	Eh
Final Single Point Energy	-1666.02983747
Nuclear Repulsion	2664.40963637	Eh
Dispersion correction	-0.021576109	Eh

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