metsulfuron-methyl_CONF14_gas

Title:	metsulfuron-methyl_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426260
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_CONF14_gas
S	1.586102	0.398083	1.552260
O	1.486503	-1.006317	1.888412
O	2.051239	1.362826	2.515125
O	2.334722	-2.723533	-1.112138
O	0.498484	-1.477901	-0.850017
O	0.488163	2.932732	0.374354
O	-3.358393	-2.057322	0.794532
N	0.044098	0.802628	1.053235
N	-1.565201	2.091607	-0.027665
N	-3.652422	1.566330	-0.768103
N	-2.404886	-0.026955	0.430662
N	-4.553131	-0.570269	-0.355690
C	2.586305	0.570450	0.087887
C	2.636293	-0.425945	-0.887752
C	3.404828	1.685254	0.010721
C	3.540947	-0.286683	-1.932362
C	4.279336	1.822634	-1.055706
C	4.351207	0.834892	-2.021734
C	1.692352	-1.583200	-0.919060
C	-0.267645	2.002030	0.475837
C	-2.568830	1.169259	-0.119656
C	-4.614481	0.652211	-0.858483
C	-3.427123	-0.854708	0.280296
C	1.538724	-3.901015	-1.194129
C	-5.846357	1.032536	-1.607607
C	-2.182437	-2.432041	1.504049
H	3.360713	2.440277	0.781473
H	-0.636706	0.041124	0.979227
H	3.605148	-1.054376	-2.691225
H	4.908961	2.699207	-1.120879
H	5.041323	0.931566	-2.848940
H	-6.664544	0.357022	-1.374930
H	-5.651216	0.976365	-2.680172
H	-6.131031	2.059247	-1.386905
H	0.999442	-4.075024	-0.262924
H	0.821763	-3.847450	-2.013306
H	-2.361295	-3.447362	1.846449
H	-1.301146	-2.411710	0.862873
H	-2.010420	-1.788531	2.367718
H	2.232873	-4.717874	-1.368260
H	-1.770587	2.977923	-0.465674

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	1.781714
S1	N8	1.670467
S1	O2	1.447500
S1	O3	1.440205
O4	C24	1.423657
O4	C19	1.322981
O5	C19	1.200490
O6	C20	1.203225
O7	C26	1.423623
O7	C23	1.309749
N8	C20	1.367164
N8	H28	1.024138
N9	C20	1.394701
N9	C21	1.366184
N9	H41	1.009748
N10	C22	1.330165
N10	C21	1.323752
N11	C21	1.326897
N11	C23	1.323916
N12	C23	1.324114
N12	C22	1.323262
C13	C14	1.395412
C13	C15	1.385180
C14	C19	1.493735
C14	C16	1.388885
C15	C17	1.385967
C15	H27	1.079845
C16	C18	1.386521
C16	H29	1.081364
C17	C18	1.383477
C17	H30	1.081229
C18	H31	1.081608
C22	C25	1.491091
C24	H35	1.090067
C24	H36	1.089933
C24	H40	1.086012
C25	H33	1.091618
C25	H34	1.088064
C25	H32	1.086226
C26	H39	1.090697
C26	H38	1.090043
C26	H37	1.086326

Total SCF energy

	Value	Units
Total Energy	-1666.00846388	Eh
Nuclear Repulsion	2691.86938949	Eh
Electronic Energy	-4357.87785337	Eh
One Electron Energy	-7633.94224491	Eh
Two Electron Energy	3276.06439154	Eh
Potential Energy	-3326.16663913	Eh
Kinetic Energy	1660.15817525	Eh
Virial Ratio	2.00352393
Dispersion correction	-0.022441495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.00919	5.17598	0.16679
y	-8.86094	8.02750	-0.83345
z	-8.92625	7.16805	-1.75820
μ [Debye]			4.96382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00846388	Eh
Final Single Point Energy	-1666.03090538
Nuclear Repulsion	2691.86938949	Eh
Dispersion correction	-0.022441495	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License