metsulfuron-methyl_CONF2_gas

Title:	metsulfuron-methyl_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426254
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_CONF2_gas
S	1.604770	0.384699	1.557401
O	1.516712	-1.024972	1.874951
O	2.064820	1.342592	2.528920
O	2.376733	-2.716767	-1.046874
O	0.517815	-1.487028	-0.880576
O	0.485321	2.928984	0.437304
O	-3.344910	-2.087819	0.746322
N	0.057786	0.781058	1.065801
N	-1.563157	2.085518	0.019935
N	-3.650034	1.572291	-0.725378
N	-2.393581	-0.047847	0.428170
N	-4.545921	-0.574149	-0.359842
C	2.594701	0.580473	0.090346
C	2.642477	-0.409446	-0.890872
C	3.398209	1.705805	0.009629
C	3.528746	-0.253494	-1.948274
C	4.253954	1.860450	-1.069591
C	4.322300	0.879741	-2.043291
C	1.714440	-1.580414	-0.910432
C	-0.264743	1.991609	0.518113
C	-2.563860	1.161857	-0.089955
C	-4.611129	0.659389	-0.833797
C	-3.416527	-0.872392	0.263641
C	1.598860	-3.907964	-1.105792
C	-5.865036	1.070308	-1.527681
C	-2.159430	-2.487433	1.425201
H	3.355150	2.455587	0.785630
H	-0.615567	0.015021	0.976918
H	3.590666	-1.015939	-2.712790
H	4.872701	2.744543	-1.138763
H	4.998437	0.990266	-2.880296
H	-5.640302	1.686253	-2.396122
H	-6.473727	1.675308	-0.853088
H	-6.445921	0.201413	-1.823510
H	0.902109	-3.894190	-1.943950
H	2.308470	-4.720187	-1.232964
H	-1.290012	-2.453998	0.768618
H	-1.968510	-1.868843	2.302948
H	-2.338506	-3.510942	1.742830
H	1.039415	-4.055806	-0.181915
H	-1.774724	2.981700	-0.394293

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	1.780601
S1	N8	1.670907
S1	O2	1.447676
S1	O3	1.439810
O4	C24	1.423906
O4	C19	1.322326
O5	C19	1.200635
O6	C20	1.203245
O7	C26	1.423352
O7	C23	1.309722
N8	C20	1.367268
N8	H28	1.023776
N9	C20	1.393872
N9	C21	1.366247
N9	H41	1.009697
N10	C22	1.329981
N10	C21	1.323629
N11	C21	1.326964
N11	C23	1.324146
N12	C23	1.324089
N12	C22	1.323065
C13	C14	1.394636
C13	C15	1.385104
C14	C19	1.494256
C14	C16	1.388486
C15	C17	1.385976
C15	H27	1.079910
C16	C18	1.386715
C16	H29	1.081500
C17	C18	1.383674
C17	H30	1.081320
C18	H31	1.081644
C22	C25	1.490843
C24	H40	1.090131
C24	H35	1.090028
C24	H36	1.086013
C25	H33	1.091607
C25	H32	1.088156
C25	H34	1.086242
C26	H38	1.090662
C26	H37	1.090003
C26	H39	1.086521

Total SCF energy

	Value	Units
Total Energy	-1666.00853948	Eh
Nuclear Repulsion	2692.13200473	Eh
Electronic Energy	-4358.14054421	Eh
One Electron Energy	-7634.44323599	Eh
Two Electron Energy	3276.30269178	Eh
Potential Energy	-3326.16954804	Eh
Kinetic Energy	1660.16100856	Eh
Virial Ratio	2.00352227
Dispersion correction	-0.022498678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.07128	5.21866	0.14738
y	-8.74642	7.94193	-0.80449
z	-8.71105	7.00877	-1.70228
μ [Debye]			4.80036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00853948	Eh
Final Single Point Energy	-1666.03103816
Nuclear Repulsion	2692.13200473	Eh
Dispersion correction	-0.022498678	Eh

Report data

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