metsulfuron-methyl_CONF30_gas

Title:	metsulfuron-methyl_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426242
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_CONF30_gas
S	1.383880	1.933271	-0.653500
O	1.771157	3.228609	-0.159999
O	1.113051	1.712573	-2.056877
O	2.255958	-1.349424	-2.866799
O	0.532070	-1.158425	-1.455393
O	0.700895	1.789739	2.255778
O	-5.040603	-1.781908	2.129052
N	-0.014622	1.433994	0.118528
N	-1.290195	0.781241	1.958266
N	-2.268853	0.030459	-0.008785
N	-3.173037	-0.489054	2.097999
N	-4.175848	-1.326819	0.130988
C	2.607402	0.751200	-0.130517
C	2.709279	-0.494153	-0.749209
C	3.516910	1.148243	0.835576
C	3.756526	-1.330518	-0.387024
C	4.539207	0.288600	1.205586
C	4.661074	-0.945441	0.591040
C	1.692916	-1.008521	-1.719945
C	-0.121090	1.377002	1.480062
C	-2.272502	0.090039	1.310638
C	-3.236682	-0.708354	-0.553938
C	-4.096959	-1.172617	1.450387
C	1.390399	-1.859723	-3.875143
C	-3.227417	-0.826571	-2.038106
C	-5.023155	-1.689182	3.545487
H	3.427474	2.123042	1.291953
H	-0.713588	0.929286	-0.441571
H	3.862299	-2.295119	-0.864894
H	5.245111	0.592826	1.966075
H	5.464877	-1.614023	0.868474
H	-3.978042	-1.534551	-2.376055
H	-2.238467	-1.137562	-2.374417
H	-3.426378	0.146379	-2.489595
H	0.621871	-1.133045	-4.136508
H	2.020066	-2.048798	-4.739397
H	-4.107781	-2.106585	3.965398
H	-5.122626	-0.657581	3.883773
H	-5.876860	-2.267743	3.886845
H	0.911262	-2.787469	-3.562015
H	-1.348567	0.762758	2.965804

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	1.779834
S1	N8	1.673652
S1	O3	1.446210
S1	O2	1.439245
O4	C24	1.423501
O4	C19	1.322311
O5	C19	1.200009
O6	C20	1.203223
O7	C26	1.419574
O7	C23	1.312359
N8	C20	1.366879
N8	H28	1.028102
N9	C20	1.396573
N9	C21	1.364591
N9	H41	1.009397
N10	C22	1.334065
N10	C21	1.320773
N11	C21	1.329003
N11	C23	1.319201
N12	C23	1.330720
N12	C22	1.316683
C13	C14	1.394297
C13	C15	1.384985
C14	C19	1.496628
C14	C16	1.388312
C15	C17	1.385996
C15	H27	1.080052
C16	C18	1.386759
C16	H29	1.081667
C17	C18	1.383971
C17	H30	1.081294
C18	H31	1.081698
C22	C25	1.488897
C24	H40	1.090107
C24	H35	1.089499
C24	H36	1.085894
C25	H34	1.090898
C25	H33	1.089882
C25	H32	1.085764
C26	H38	1.090198
C26	H37	1.090165
C26	H39	1.086310

Total SCF energy

	Value	Units
Total Energy	-1666.00846305	Eh
Nuclear Repulsion	2660.48908437	Eh
Electronic Energy	-4326.49754742	Eh
One Electron Energy	-7571.47900436	Eh
Two Electron Energy	3244.98145694	Eh
Potential Energy	-3326.17639122	Eh
Kinetic Energy	1660.16792817	Eh
Virial Ratio	2.00351804
Dispersion correction	-0.021483797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.65155	4.63329	-0.01826
y	-12.88239	10.86097	-2.02141
z	-2.53888	3.00071	0.46183
μ [Debye]			5.27062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00846305	Eh
Final Single Point Energy	-1666.02994684
Nuclear Repulsion	2660.48908437	Eh
Dispersion correction	-0.021483797	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License