metsulfuron-methyl_CONF34_gas

Title:	metsulfuron-methyl_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426238
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_CONF34_gas
S	1.430742	1.909215	-0.678164
O	1.827943	3.209653	-0.206604
O	1.189060	1.657716	-2.081635
O	2.288667	-1.464074	-2.770218
O	0.541380	-1.187237	-1.402928
O	0.681826	1.850128	2.214607
O	-5.075116	-1.690118	2.060003
N	0.006581	1.452061	0.071969
N	-1.314026	0.856466	1.899042
N	-2.263325	0.070950	-0.069487
N	-3.205284	-0.400790	2.032219
N	-4.177457	-1.277267	0.066945
C	2.624169	0.723504	-0.096757
C	2.717384	-0.541476	-0.675737
C	3.522563	1.135768	0.873321
C	3.743659	-1.383165	-0.268633
C	4.524235	0.271992	1.287602
C	4.636759	-0.982371	0.713648
C	1.710367	-1.070203	-1.648315
C	-0.128922	1.428134	1.431968
C	-2.288847	0.157648	1.248182
C	-3.225225	-0.675609	-0.614985
C	-4.119969	-1.095852	1.384002
C	1.433432	-2.001039	-3.773584
C	-3.195831	-0.822007	-2.096389
C	-5.081961	-1.563501	3.473887
H	3.440073	2.125065	1.298705
H	-0.685912	0.942577	-0.491333
H	3.842846	-2.363155	-0.715705
H	5.221232	0.588407	2.051276
H	5.425098	-1.654266	1.025381
H	-3.378178	0.143806	-2.569742
H	-3.948757	-1.528989	-2.431275
H	-2.205510	-1.149819	-2.412162
H	2.076629	-2.237212	-4.616375
H	0.931954	-2.906675	-3.430619
H	-5.187113	-0.523969	3.785217
H	-5.941430	-2.133880	3.814525
H	-4.173876	-1.970056	3.919615
H	0.682942	-1.272730	-4.080365
H	-1.392590	0.861704	2.905275

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	1.779947
S1	N8	1.673297
S1	O3	1.446165
S1	O2	1.439193
O4	C24	1.423552
O4	C19	1.322207
O5	C19	1.200184
O6	C20	1.203293
O7	C26	1.419559
O7	C23	1.312416
N8	C20	1.366942
N8	H28	1.027828
N9	C20	1.396221
N9	C21	1.364640
N9	H41	1.009309
N10	C22	1.334230
N10	C21	1.320765
N11	C21	1.329069
N11	C23	1.319070
N12	C23	1.330735
N12	C22	1.316726
C13	C14	1.394303
C13	C15	1.384964
C14	C19	1.496510
C14	C16	1.388314
C15	C17	1.386032
C15	H27	1.080030
C16	C18	1.386773
C16	H29	1.081708
C17	C18	1.384020
C17	H30	1.081259
C18	H31	1.081711
C22	C25	1.488910
C24	H36	1.090542
C24	H40	1.089855
C24	H35	1.086175
C25	H32	1.090921
C25	H34	1.089912
C25	H33	1.085758
C26	H37	1.090234
C26	H39	1.090220
C26	H38	1.086303

Total SCF energy

	Value	Units
Total Energy	-1666.00852073	Eh
Nuclear Repulsion	2661.60415929	Eh
Electronic Energy	-4327.61268002	Eh
One Electron Energy	-7573.70977551	Eh
Two Electron Energy	3246.09709548	Eh
Potential Energy	-3326.17644956	Eh
Kinetic Energy	1660.16792883	Eh
Virial Ratio	2.00351807
Dispersion correction	-0.021498754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.78218	4.72809	-0.05409
y	-12.98402	10.95876	-2.02526
z	-2.27153	2.78460	0.51307
μ [Debye]			5.31220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00852073	Eh
Final Single Point Energy	-1666.03001949
Nuclear Repulsion	2661.60415929	Eh
Dispersion correction	-0.021498754	Eh

Report data

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