metsulfuron-methyl_CONF25_gas

Title:	metsulfuron-methyl_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426248
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_CONF25_gas
S	1.620803	0.899479	1.531757
O	1.625489	-0.325464	2.301333
O	1.966274	2.164943	2.125602
O	2.709365	-2.821735	0.246922
O	0.770486	-1.785745	-0.161060
O	0.348239	2.909904	-0.288352
O	-5.648984	0.009731	-1.508555
N	0.073459	0.987658	0.909759
N	-1.631231	1.840159	-0.426380
N	-2.217030	-0.245377	0.411212
N	-3.656653	0.970683	-0.993424
N	-4.273915	-1.174501	-0.222601
C	2.659188	0.659203	0.107172
C	2.819243	-0.605420	-0.458728
C	3.394582	1.743497	-0.341873
C	3.749676	-0.762510	-1.477187
C	4.297697	1.574364	-1.379769
C	4.478385	0.322457	-1.941319
C	1.968269	-1.778518	-0.087554
C	-0.326558	1.974860	0.054520
C	-2.522871	0.812759	-0.318599
C	-3.120704	-1.226550	0.410454
C	-4.490286	-0.047068	-0.895401
C	2.011888	-4.009838	0.604638
C	-2.773158	-2.451191	1.182848
C	-5.963976	1.177087	-2.252045
H	3.265137	2.710699	0.121100
H	-0.530746	0.161989	1.012506
H	3.901452	-1.738040	-1.919055
H	4.866460	2.421736	-1.736917
H	5.192845	0.182992	-2.741340
H	-3.511034	-3.232108	1.025529
H	-2.723297	-2.217893	2.247462
H	-1.784247	-2.802309	0.888493
H	2.775900	-4.736375	0.865717
H	1.362195	-3.840427	1.462952
H	-6.950001	0.999242	-2.671789
H	-5.991951	2.063377	-1.617651
H	-5.249384	1.348227	-3.057259
H	1.414151	-4.389873	-0.224308
H	-1.919340	2.595851	-1.030108

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	1.779162
S1	N8	1.670009
S1	O2	1.446636
S1	O3	1.439931
O4	C24	1.423385
O4	C19	1.322649
O5	C19	1.200058
O6	C20	1.203004
O7	C26	1.419407
O7	C23	1.312160
N8	C20	1.366022
N8	H28	1.028275
N9	C20	1.396990
N9	C21	1.364621
N9	H41	1.009240
N10	C22	1.333914
N10	C21	1.321293
N11	C21	1.328830
N11	C23	1.319231
N12	C23	1.330632
N12	C22	1.316573
C13	C14	1.394680
C13	C15	1.384969
C14	C19	1.496023
C14	C16	1.388395
C15	C17	1.386164
C15	H27	1.080083
C16	C18	1.386935
C16	H29	1.081639
C17	C18	1.383928
C17	H30	1.081243
C18	H31	1.081636
C22	C25	1.489002
C24	H40	1.090352
C24	H36	1.089727
C24	H35	1.086155
C25	H33	1.091017
C25	H34	1.089896
C25	H32	1.085837
C26	H38	1.090297
C26	H39	1.090092
C26	H37	1.086305

Total SCF energy

	Value	Units
Total Energy	-1666.00855299	Eh
Nuclear Repulsion	2654.41097384	Eh
Electronic Energy	-4320.41952684	Eh
One Electron Energy	-7559.35787143	Eh
Two Electron Energy	3238.93834460	Eh
Potential Energy	-3326.18110134	Eh
Kinetic Energy	1660.17254834	Eh
Virial Ratio	2.00351530
Dispersion correction	-0.021315541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.03360	4.76745	-0.26615
y	-10.67500	9.71658	-0.95843
z	-6.88885	5.13557	-1.75328
μ [Debye]			5.12373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00855299	Eh
Final Single Point Energy	-1666.02986854
Nuclear Repulsion	2654.41097384	Eh
Dispersion correction	-0.021315541	Eh

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