metsulfuron-methyl_CONF13_gas

Title:	metsulfuron-methyl_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426261
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_CONF13_gas
S	1.598339	0.401554	1.581365
O	1.490761	-1.002546	1.916409
O	2.084263	1.361854	2.538378
O	2.253641	-2.713402	-1.140154
O	0.446257	-1.442405	-0.813757
O	0.508898	2.940304	0.400093
O	-3.340402	-2.046253	0.831799
N	0.054196	0.820253	1.103153
N	-1.541809	2.096527	-0.010720
N	-3.600604	1.544976	-0.809980
N	-2.387602	-0.015688	0.464786
N	-4.502168	-0.589187	-0.387374
C	2.580439	0.565606	0.102793
C	2.600506	-0.425327	-0.880051
C	3.414979	1.667718	0.020428
C	3.492180	-0.292682	-1.936643
C	4.276485	1.798571	-1.057545
C	4.318885	0.816486	-2.030608
C	1.636518	-1.565725	-0.910484
C	-0.249695	2.012405	0.507199
C	-2.538210	1.167404	-0.115921
C	-4.553624	0.623509	-0.915026
C	-3.398751	-0.853415	0.294174
C	1.433057	-3.872827	-1.238444
C	-5.783597	0.995309	-1.671186
C	-2.185401	-2.403781	1.582925
H	3.393076	2.418404	0.796335
H	-0.630965	0.062010	1.035109
H	3.532854	-1.055603	-2.701859
H	4.918343	2.665912	-1.126469
H	4.997969	0.907536	-2.867485
H	-6.459592	1.548032	-1.015785
H	-6.305197	0.108024	-2.019386
H	-5.541459	1.644915	-2.509337
H	0.710284	-3.787478	-2.049894
H	2.109015	-4.699473	-1.436076
H	-2.369739	-3.414915	1.934675
H	-1.284897	-2.388170	0.969172
H	-2.043726	-1.746815	2.441771
H	0.898112	-4.055733	-0.306574
H	-1.738859	2.974871	-0.468088

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	1.782585
S1	N8	1.669842
S1	O2	1.447524
S1	O3	1.440199
O4	C24	1.423828
O4	C19	1.323160
O5	C19	1.200535
O6	C20	1.203300
O7	C26	1.423392
O7	C23	1.309698
N8	C20	1.367018
N8	H28	1.024211
N9	C20	1.394588
N9	C21	1.366438
N9	H41	1.009704
N10	C22	1.329806
N10	C21	1.323994
N11	C21	1.326503
N11	C23	1.324129
N12	C23	1.323576
N12	C22	1.323517
C13	C14	1.395827
C13	C15	1.384880
C14	C19	1.493555
C14	C16	1.388907
C15	C17	1.386124
C15	H27	1.079834
C16	C18	1.386551
C16	H29	1.081323
C17	C18	1.383163
C17	H30	1.081209
C18	H31	1.081577
C22	C25	1.490921
C24	H35	1.090017
C24	H40	1.089955
C24	H36	1.085966
C25	H32	1.091798
C25	H34	1.087711
C25	H33	1.086547
C26	H39	1.090547
C26	H38	1.089883
C26	H37	1.086324

Total SCF energy

	Value	Units
Total Energy	-1666.00827104	Eh
Nuclear Repulsion	2696.62121515	Eh
Electronic Energy	-4362.62948619	Eh
One Electron Energy	-7643.45153872	Eh
Two Electron Energy	3280.82205253	Eh
Potential Energy	-3326.17138988	Eh
Kinetic Energy	1660.16311884	Eh
Virial Ratio	2.00352083
Dispersion correction	-0.022557134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.26700	5.38413	0.11713
y	-8.84029	8.01162	-0.82867
z	-8.99558	7.24679	-1.74879
μ [Debye]			4.92787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00827104	Eh
Final Single Point Energy	-1666.03082818
Nuclear Repulsion	2696.62121515	Eh
Dispersion correction	-0.022557134	Eh

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