metsulfuron-methyl_CONF41_gas

Title:	metsulfuron-methyl_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426230
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_CONF41_gas
S	1.746345	0.669088	1.562073
O	1.781059	-0.670501	2.104707
O	2.136145	1.805996	2.354385
O	2.788779	-2.774570	-0.420570
O	0.814898	-1.725653	-0.476056
O	0.396124	2.998714	0.254202
O	-5.722093	0.569747	-1.062718
N	0.169901	0.869961	1.045810
N	-1.601054	1.985422	0.020313
N	-2.166687	-0.228547	0.440519
N	-3.689525	1.281579	-0.531866
N	-4.296653	-0.972216	-0.180577
C	2.697108	0.683029	0.056146
C	2.825663	-0.466884	-0.723653
C	3.391149	1.840380	-0.255773
C	3.684446	-0.434808	-1.814489
C	4.219534	1.863303	-1.367328
C	4.370453	0.725542	-2.140301
C	2.014531	-1.703993	-0.500307
C	-0.269652	2.013648	0.437610
C	-2.512043	0.970643	-0.016469
C	-3.088781	-1.173524	0.320491
C	-4.540786	0.273192	-0.574411
C	2.134725	-4.023003	-0.226191
C	-2.724065	-2.537568	0.792987
C	-6.695534	-0.460544	-1.151715
H	3.287660	2.715473	0.368828
H	-0.430750	0.037447	1.007547
H	3.811619	-1.319872	-2.423069
H	4.754421	2.769127	-1.617424
H	5.026947	0.734684	-3.000001
H	-3.444534	-3.274394	0.449925
H	-2.702258	-2.554704	1.884126
H	-1.723611	-2.796253	0.448775
H	1.466519	-4.260506	-1.054324
H	2.924487	-4.766606	-0.170993
H	-6.938791	-0.871661	-0.172153
H	-7.576807	0.009011	-1.579712
H	-6.363925	-1.273703	-1.797236
H	1.565103	-4.027205	0.702831
H	-1.917733	2.854926	-0.383948

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	1.781000
S1	N8	1.670944
S1	O2	1.445737
S1	O3	1.439535
O4	C24	1.422728
O4	C19	1.323614
O5	C19	1.200074
O6	C20	1.203018
O7	C26	1.420214
O7	C23	1.312202
N8	C20	1.367894
N8	H28	1.027290
N9	C20	1.395552
N9	C21	1.364196
N9	H41	1.009827
N10	C21	1.328972
N10	C22	1.325762
N11	C21	1.322414
N11	C23	1.320341
N12	C23	1.328814
N12	C22	1.323083
C13	C14	1.395318
C13	C15	1.385080
C14	C19	1.496081
C14	C16	1.388690
C15	C17	1.386471
C15	H27	1.080104
C16	C18	1.386784
C16	H29	1.081610
C17	C18	1.383750
C17	H30	1.081281
C18	H31	1.081736
C22	C25	1.488921
C24	H35	1.090280
C24	H40	1.089756
C24	H36	1.086147
C25	H33	1.091491
C25	H34	1.089178
C25	H32	1.086131
C26	H39	1.089903
C26	H37	1.089832
C26	H38	1.086419

Total SCF energy

	Value	Units
Total Energy	-1666.00868313	Eh
Nuclear Repulsion	2646.06470110	Eh
Electronic Energy	-4312.07338423	Eh
One Electron Energy	-7542.77008884	Eh
Two Electron Energy	3230.69670460	Eh
Potential Energy	-3326.17682787	Eh
Kinetic Energy	1660.16814474	Eh
Virial Ratio	2.00351804
Dispersion correction	-0.021139846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.33749	6.64510	-0.69238
y	-15.79460	14.01977	-1.77483
z	-7.32259	5.62438	-1.69821
μ [Debye]			6.48698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00868313	Eh
Final Single Point Energy	-1666.02982298
Nuclear Repulsion	2646.0647011	Eh
Dispersion correction	-0.021139846	Eh

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