metsulfuron-methyl_CONF32_gas

Title:	metsulfuron-methyl_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426240
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_CONF32_gas
S	1.402498	1.929377	-0.668139
O	1.794545	3.226929	-0.184387
O	1.143703	1.695331	-2.071599
O	2.261923	-1.395816	-2.823105
O	0.526017	-1.165937	-1.432183
O	0.693070	1.823623	2.234858
O	-5.043514	-1.752752	2.102205
N	-0.006294	1.448418	0.095494
N	-1.298314	0.817323	1.931152
N	-2.266989	0.052728	-0.036202
N	-3.180120	-0.453838	2.070264
N	-4.173077	-1.306004	0.104701
C	2.613026	0.744834	-0.120298
C	2.704083	-0.512864	-0.715216
C	3.522448	1.149995	0.842409
C	3.737934	-1.355377	-0.329681
C	4.532927	0.285824	1.233925
C	4.641822	-0.962187	0.645747
C	1.691121	-1.031697	-1.687168
C	-0.124218	1.405741	1.456986
C	-2.276765	0.121044	1.282766
C	-3.231972	-0.690759	-0.580522
C	-4.099482	-1.144073	1.423516
C	1.402005	-1.916641	-3.830934
C	-3.218011	-0.819263	-2.063779
C	-5.030183	-1.653268	3.518226
H	3.441533	2.134163	1.279849
H	-0.702482	0.940447	-0.465131
H	3.834980	-2.330149	-0.788443
H	5.239125	0.596607	1.991424
H	5.435831	-1.634978	0.940717
H	-2.232772	-1.149707	-2.392815
H	-3.398078	0.153178	-2.524124
H	-3.978306	-1.517925	-2.399483
H	0.658896	-1.178232	-4.130425
H	2.042408	-2.150726	-4.676190
H	-5.133105	-0.620315	3.851312
H	-5.883292	-2.232470	3.860029
H	-4.114760	-2.066397	3.942373
H	0.891774	-2.820406	-3.497216
H	-1.364953	0.808919	2.938327

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	1.780070
S1	N8	1.673067
S1	O3	1.446185
S1	O2	1.439221
O4	C24	1.423530
O4	C19	1.322403
O5	C19	1.200210
O6	C20	1.203192
O7	C26	1.419574
O7	C23	1.312366
N8	C20	1.367256
N8	H28	1.028111
N9	C20	1.396270
N9	C21	1.364762
N9	H41	1.009412
N10	C22	1.334260
N10	C21	1.320772
N11	C21	1.329170
N11	C23	1.319066
N12	C23	1.330756
N12	C22	1.316714
C13	C14	1.394282
C13	C15	1.384922
C14	C19	1.496653
C14	C16	1.388277
C15	C17	1.386053
C15	H27	1.080041
C16	C18	1.386749
C16	H29	1.081694
C17	C18	1.383959
C17	H30	1.081252
C18	H31	1.081714
C22	C25	1.488879
C24	H40	1.090181
C24	H35	1.089566
C24	H36	1.085988
C25	H33	1.090863
C25	H32	1.090025
C25	H34	1.085760
C26	H39	1.090218
C26	H37	1.090198
C26	H38	1.086324

Total SCF energy

	Value	Units
Total Energy	-1666.00850456	Eh
Nuclear Repulsion	2661.59290467	Eh
Electronic Energy	-4327.60140923	Eh
One Electron Energy	-7573.68635942	Eh
Two Electron Energy	3246.08495019	Eh
Potential Energy	-3326.17449036	Eh
Kinetic Energy	1660.16598580	Eh
Virial Ratio	2.00351924
Dispersion correction	-0.021507598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.68769	4.65752	-0.03018
y	-12.97469	10.94319	-2.03150
z	-2.41352	2.89882	0.48531
μ [Debye]			5.30952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00850456	Eh
Final Single Point Energy	-1666.03001216
Nuclear Repulsion	2661.59290467	Eh
Dispersion correction	-0.021507598	Eh

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