metsulfuron-methyl_CONF27_gas

Title:	metsulfuron-methyl_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426246
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_CONF27_gas
S	1.632299	0.856202	1.536750
O	1.638273	-0.391210	2.269747
O	1.985620	2.102689	2.164765
O	2.708398	-2.821895	0.185558
O	0.767354	-1.787683	-0.222767
O	0.342361	2.926665	-0.208615
O	-5.648208	0.032906	-1.484806
N	0.081599	0.963835	0.926912
N	-1.634015	1.854025	-0.369613
N	-2.218842	-0.244122	0.436233
N	-3.658025	0.990106	-0.953069
N	-4.277694	-1.162801	-0.205475
C	2.661419	0.651959	0.099477
C	2.814049	-0.598724	-0.497890
C	3.397369	1.744906	-0.327192
C	3.737872	-0.734462	-1.525183
C	4.294366	1.597777	-1.373841
C	4.467746	0.359202	-1.966616
C	1.964758	-1.778368	-0.143424
C	-0.327251	1.978938	0.109088
C	-2.524582	0.824082	-0.279373
C	-3.124049	-1.223659	0.425774
C	-4.491745	-0.028840	-0.867995
C	2.014112	-4.012377	0.541951
C	-2.776967	-2.457077	1.184075
C	-5.956624	1.201927	-2.228389
H	3.273486	2.700971	0.159970
H	-0.526712	0.139094	1.017465
H	3.884423	-1.699535	-1.991083
H	4.864881	2.451161	-1.713490
H	5.177989	0.237119	-2.773264
H	-3.518120	-3.233894	1.022590
H	-2.720501	-2.234340	2.250634
H	-1.790746	-2.808602	0.880922
H	1.395756	-4.379576	-0.277682
H	2.781023	-4.744814	0.776690
H	-5.974074	2.089664	-1.595899
H	-5.243870	1.364530	-3.037154
H	-6.945936	1.031627	-2.643982
H	1.385153	-3.850906	1.417391
H	-1.926209	2.622808	-0.954983

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	1.779482
S1	N8	1.669778
S1	O2	1.446844
S1	O3	1.439781
O4	C24	1.423480
O4	C19	1.322943
O5	C19	1.200066
O6	C20	1.203122
O7	C26	1.419382
O7	C23	1.312126
N8	C20	1.366173
N8	H28	1.028805
N9	C20	1.397280
N9	C21	1.364564
N9	H41	1.009486
N10	C22	1.333792
N10	C21	1.321601
N11	C21	1.328956
N11	C23	1.319310
N12	C23	1.330646
N12	C22	1.316463
C13	C14	1.394400
C13	C15	1.384992
C14	C19	1.496162
C14	C16	1.388238
C15	C17	1.386263
C15	H27	1.080155
C16	C18	1.386968
C16	H29	1.081622
C17	C18	1.384020
C17	H30	1.081255
C18	H31	1.081679
C22	C25	1.488894
C24	H35	1.090412
C24	H40	1.089981
C24	H36	1.086149
C25	H33	1.091031
C25	H34	1.090002
C25	H32	1.085739
C26	H38	1.090210
C26	H37	1.090149
C26	H39	1.086489

Total SCF energy

	Value	Units
Total Energy	-1666.00854847	Eh
Nuclear Repulsion	2654.48298568	Eh
Electronic Energy	-4320.49153415	Eh
One Electron Energy	-7559.49740436	Eh
Two Electron Energy	3239.00587021	Eh
Potential Energy	-3326.17546667	Eh
Kinetic Energy	1660.16691820	Eh
Virial Ratio	2.00351870
Dispersion correction	-0.021317553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.04773	4.76704	-0.28069
y	-10.50243	9.58866	-0.91376
z	-7.02174	5.25879	-1.76294
μ [Debye]			5.09738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00854847	Eh
Final Single Point Energy	-1666.02986602
Nuclear Repulsion	2654.48298568	Eh
Dispersion correction	-0.021317553	Eh

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