metsulfuron-methyl_CONF33_gas

Title:	metsulfuron-methyl_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426239
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_CONF33_gas
S	1.719824	0.680335	1.622080
O	1.751669	-0.638353	2.214598
O	2.126184	1.846652	2.362372
O	2.646927	-2.847675	-0.310356
O	0.708266	-1.735221	-0.332310
O	0.390164	2.930660	0.165765
O	-5.587897	0.167394	-1.376386
N	0.137819	0.872752	1.119771
N	-1.593721	1.888654	-0.059458
N	-2.192535	-0.262575	0.577708
N	-3.609022	1.077219	-0.734559
N	-4.241909	-1.125320	-0.165438
C	2.654984	0.628951	0.105709
C	2.751274	-0.545169	-0.643063
C	3.378004	1.758486	-0.239999
C	3.606544	-0.564810	-1.736988
C	4.203442	1.729504	-1.353759
C	4.321805	0.567877	-2.096033
C	1.906995	-1.752824	-0.385533
C	-0.280093	1.960972	0.407805
C	-2.485888	0.856521	-0.059832
C	-3.099633	-1.235725	0.479759
C	-4.444017	0.056308	-0.743169
C	1.955033	-4.071053	-0.087790
C	-2.769506	-2.522161	1.152381
C	-5.882166	1.392896	-2.029562
H	3.299357	2.652523	0.360862
H	-0.476550	0.048949	1.150236
H	3.708443	-1.468985	-2.321692
H	4.761117	2.613799	-1.629781
H	4.975428	0.536092	-2.957384
H	-2.712324	-2.373835	2.231690
H	-1.786890	-2.864050	0.826945
H	-3.518957	-3.277351	0.936233
H	1.406128	-4.046009	0.853295
H	1.260798	-4.294015	-0.898271
H	-5.149714	1.623088	-2.803454
H	-6.859984	1.255344	-2.482339
H	-5.919010	2.225551	-1.326774
H	2.719803	-4.840760	-0.041283
H	-1.882505	2.704077	-0.579404

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	1.782287
S1	N8	1.670951
S1	O2	1.446039
S1	O3	1.439950
O4	C24	1.422992
O4	C19	1.323575
O5	C19	1.200039
O6	C20	1.203380
O7	C26	1.419538
O7	C23	1.312161
N8	C20	1.365931
N8	H28	1.028119
N9	C20	1.396131
N9	C21	1.364280
N9	H41	1.009284
N10	C22	1.333957
N10	C21	1.320943
N11	C21	1.328681
N11	C23	1.318920
N12	C23	1.330739
N12	C22	1.316534
C13	C14	1.395883
C13	C15	1.384963
C14	C19	1.495847
C14	C16	1.388720
C15	C17	1.386596
C15	H27	1.080056
C16	C18	1.386900
C16	H29	1.081570
C17	C18	1.383603
C17	H30	1.081280
C18	H31	1.081739
C22	C25	1.488732
C24	H36	1.090208
C24	H35	1.089755
C24	H40	1.086041
C25	H32	1.090953
C25	H33	1.090106
C25	H34	1.085684
C26	H39	1.090221
C26	H37	1.090130
C26	H38	1.086304

Total SCF energy

	Value	Units
Total Energy	-1666.00845772	Eh
Nuclear Repulsion	2658.33557334	Eh
Electronic Energy	-4324.34403106	Eh
One Electron Energy	-7567.21098451	Eh
Two Electron Energy	3242.86695344	Eh
Potential Energy	-3326.18020482	Eh
Kinetic Energy	1660.17174710	Eh
Virial Ratio	2.00351573
Dispersion correction	-0.021342017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.51484	5.14589	-0.36895
y	-9.71651	8.98128	-0.73523
z	-8.53046	6.57224	-1.95822
μ [Debye]			5.39873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00845772	Eh
Final Single Point Energy	-1666.02979974
Nuclear Repulsion	2658.33557334	Eh
Dispersion correction	-0.021342017	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License