metsulfuron-methyl_CONF38_gas

Title:	metsulfuron-methyl_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426234
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_CONF38_gas
S	1.788086	0.547516	1.652723
O	1.834418	-0.809028	2.149175
O	2.233952	1.653483	2.458447
O	2.648812	-2.827669	-0.519324
O	0.692775	-1.748665	-0.430014
O	0.418316	2.914485	0.445461
O	-5.570697	0.295791	-1.268404
N	0.187723	0.781473	1.224928
N	-1.572197	1.896986	0.180312
N	-2.151353	-0.313427	0.596249
N	-3.591849	1.148437	-0.550660
N	-4.199934	-1.109120	-0.222009
C	2.653011	0.604719	0.096206
C	2.705998	-0.510444	-0.740443
C	3.348352	1.762725	-0.210748
C	3.485296	-0.441742	-1.887892
C	4.097201	1.823308	-1.375982
C	4.168226	0.721370	-2.209978
C	1.889665	-1.744223	-0.517566
C	-0.246982	1.926821	0.618133
C	-2.459106	0.864421	0.083700
C	-3.052352	-1.278228	0.400693
C	-4.418450	0.126897	-0.663572
C	1.982787	-4.073367	-0.345017
C	-2.711799	-2.626792	0.931002
C	-5.886906	1.584443	-1.772849
H	3.305431	2.609956	0.457729
H	-0.423364	-0.044542	1.192967
H	3.551757	-1.299881	-2.543004
H	4.631054	2.730788	-1.622171
H	4.760200	0.760534	-3.114500
H	-3.453153	-3.360474	0.629420
H	-2.664030	-2.596044	2.020519
H	-1.724073	-2.922121	0.577532
H	1.273784	-4.266064	-1.150706
H	2.761217	-4.830688	-0.356430
H	-5.922373	2.330350	-0.978509
H	-5.167907	1.910694	-2.524570
H	-6.869501	1.488223	-2.225989
H	1.455381	-4.106981	0.608100
H	-1.871364	2.758206	-0.252817

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	1.781604
S1	N8	1.672993
S1	O2	1.445276
S1	O3	1.439149
O4	C24	1.423283
O4	C19	1.322937
O5	C19	1.200096
O6	C20	1.203294
O7	C26	1.419534
O7	C23	1.312258
N8	C20	1.367110
N8	H28	1.027983
N9	C20	1.395984
N9	C21	1.364600
N9	H41	1.009357
N10	C22	1.334497
N10	C21	1.320888
N11	C21	1.328979
N11	C23	1.318925
N12	C23	1.330588
N12	C22	1.316548
C13	C14	1.395126
C13	C15	1.385171
C14	C19	1.496090
C14	C16	1.388764
C15	C17	1.386440
C15	H27	1.080048
C16	C18	1.386709
C16	H29	1.081661
C17	C18	1.383785
C17	H30	1.081262
C18	H31	1.081724
C22	C25	1.488566
C24	H35	1.090391
C24	H40	1.089825
C24	H36	1.086102
C25	H33	1.090997
C25	H34	1.089845
C25	H32	1.085747
C26	H37	1.090234
C26	H38	1.090176
C26	H39	1.086318

Total SCF energy

	Value	Units
Total Energy	-1666.00841257	Eh
Nuclear Repulsion	2660.88307918	Eh
Electronic Energy	-4326.89149175	Eh
One Electron Energy	-7572.28023969	Eh
Two Electron Energy	3245.38874794	Eh
Potential Energy	-3326.17742337	Eh
Kinetic Energy	1660.16901080	Eh
Virial Ratio	2.00351735
Dispersion correction	-0.021459884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.86245	5.42411	-0.43834
y	-9.00158	8.42818	-0.57340
z	-9.26424	7.25938	-2.00486
μ [Debye]			5.41612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00841257	Eh
Final Single Point Energy	-1666.02987246
Nuclear Repulsion	2660.88307918	Eh
Dispersion correction	-0.021459884	Eh

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