metsulfuron-methyl_CONF35_gas

Title:	metsulfuron-methyl_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426237
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_CONF35_gas
S	1.758174	0.598650	1.637355
O	1.796650	-0.742789	2.174480
O	2.186626	1.730049	2.417209
O	2.656183	-2.843866	-0.433120
O	0.705151	-1.753198	-0.392650
O	0.399760	2.930986	0.344406
O	-5.585208	0.253485	-1.306248
N	0.166790	0.816897	1.173958
N	-1.585626	1.900826	0.087355
N	-2.167275	-0.292950	0.578826
N	-3.605783	1.128898	-0.618762
N	-4.218206	-1.114141	-0.206725
C	2.654828	0.609441	0.097428
C	2.729209	-0.531984	-0.702012
C	3.359499	1.756911	-0.227276
C	3.541510	-0.500451	-1.828031
C	4.141410	1.779801	-1.372119
C	4.235876	0.651135	-2.167045
C	1.903038	-1.756315	-0.464122
C	-0.264637	1.946546	0.537101
C	-2.473725	0.866915	0.025835
C	-3.070006	-1.262512	0.420053
C	-4.433969	0.105111	-0.694272
C	1.981052	-4.081942	-0.240990
C	-2.729157	-2.590673	0.999495
C	-5.898194	1.523421	-1.858149
H	3.299412	2.624895	0.412716
H	-0.445466	-0.009087	1.162714
H	3.625428	-1.378941	-2.453448
H	4.683630	2.678515	-1.631955
H	4.854694	0.660330	-3.054254
H	-3.470357	-3.335408	0.726100
H	-2.680140	-2.519189	2.087041
H	-1.741460	-2.898582	0.656686
H	2.754063	-4.844937	-0.238898
H	1.452167	-4.096702	0.711772
H	-6.883458	1.414524	-2.302336
H	-5.926139	2.299642	-1.093105
H	-5.181446	1.816972	-2.625260
H	1.271894	-4.282601	-1.044437
H	-1.883761	2.748703	-0.371957

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	1.781988
S1	N8	1.671787
S1	O2	1.445490
S1	O3	1.439377
O4	C24	1.423217
O4	C19	1.323237
O5	C19	1.200021
O6	C20	1.203194
O7	C26	1.419610
O7	C23	1.312205
N8	C20	1.366683
N8	H28	1.028219
N9	C20	1.396200
N9	C21	1.364359
N9	H41	1.009330
N10	C22	1.334235
N10	C21	1.320984
N11	C21	1.328795
N11	C23	1.318990
N12	C23	1.330726
N12	C22	1.316521
C13	C14	1.395524
C13	C15	1.385165
C14	C19	1.496040
C14	C16	1.388793
C15	C17	1.386569
C15	H27	1.080091
C16	C18	1.386804
C16	H29	1.081635
C17	C18	1.383733
C17	H30	1.081297
C18	H31	1.081739
C22	C25	1.488604
C24	H40	1.090273
C24	H36	1.089813
C24	H35	1.086145
C25	H33	1.090994
C25	H34	1.089895
C25	H32	1.085704
C26	H38	1.090226
C26	H39	1.090119
C26	H37	1.086235

Total SCF energy

	Value	Units
Total Energy	-1666.00845665	Eh
Nuclear Repulsion	2659.03177022	Eh
Electronic Energy	-4325.04022687	Eh
One Electron Energy	-7568.58844439	Eh
Two Electron Energy	3243.54821752	Eh
Potential Energy	-3326.17831974	Eh
Kinetic Energy	1660.16986309	Eh
Virial Ratio	2.00351687
Dispersion correction	-0.021392978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.70336	5.29558	-0.40778
y	-9.29333	8.65512	-0.63821
z	-8.96920	6.98437	-1.98483
μ [Debye]			5.39984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00845665	Eh
Final Single Point Energy	-1666.02984963
Nuclear Repulsion	2659.03177022	Eh
Dispersion correction	-0.021392978	Eh

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