metsulfuron-methyl_CONF1_gas

Title:	metsulfuron-methyl_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426265
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_CONF1_gas
S	1.566410	0.390440	1.508265
O	1.474495	-1.017748	1.832693
O	1.986553	1.357212	2.488897
O	2.480646	-2.745846	-0.949072
O	0.602864	-1.531805	-0.961953
O	0.458611	2.927262	0.352683
O	-3.373224	-2.079554	0.705372
N	0.035409	0.772858	0.962477
N	-1.596880	2.090308	-0.046238
N	-3.731467	1.612650	-0.672123
N	-2.422407	-0.043855	0.365076
N	-4.630517	-0.528525	-0.281283
C	2.608076	0.579798	0.078263
C	2.711478	-0.429618	-0.877969
C	3.397358	1.715923	0.008055
C	3.640873	-0.283812	-1.898893
C	4.297863	1.859368	-1.035637
C	4.423013	0.858272	-1.982923
C	1.799427	-1.613348	-0.908257
C	-0.291195	1.989563	0.431783
C	-2.611967	1.178821	-0.114111
C	-4.709692	0.713924	-0.730620
C	-3.464924	-0.853178	0.255388
C	1.721129	-3.948848	-0.996015
C	-6.004192	1.151040	-1.326903
C	-2.139973	-2.512844	1.269232
H	3.311150	2.480543	0.765796
H	-0.638349	0.006960	0.873618
H	3.747986	-1.062148	-2.642207
H	4.906007	2.751140	-1.098181
H	5.134200	0.960701	-2.791356
H	-6.602684	1.653712	-0.564555
H	-6.571090	0.297018	-1.687316
H	-5.838989	1.862917	-2.132386
H	1.099689	-4.054302	-0.106876
H	1.086211	-3.990769	-1.880828
H	-1.327433	-2.462610	0.544677
H	-1.869069	-1.928834	2.149591
H	-2.303447	-3.545563	1.563893
H	2.446214	-4.756643	-1.027863
H	-1.818900	2.994936	-0.435957

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	1.779278
S1	N8	1.669758
S1	O2	1.447997
S1	O3	1.439725
O4	C24	1.423476
O4	C19	1.322224
O5	C19	1.200540
O6	C20	1.203223
O7	C26	1.423582
O7	C23	1.309539
N8	C20	1.366996
N8	H28	1.023936
N9	C20	1.394083
N9	C21	1.365949
N9	H41	1.009716
N10	C22	1.329682
N10	C21	1.323958
N11	C21	1.326834
N11	C23	1.324340
N12	C23	1.323640
N12	C22	1.323575
C13	C14	1.394271
C13	C15	1.385163
C14	C19	1.494647
C14	C16	1.388280
C15	C17	1.385922
C15	H27	1.079929
C16	C18	1.386780
C16	H29	1.081571
C17	C18	1.383910
C17	H30	1.081207
C18	H31	1.081593
C22	C25	1.490756
C24	H35	1.089897
C24	H36	1.089850
C24	H40	1.085954
C25	H32	1.091809
C25	H34	1.087595
C25	H33	1.086565
C26	H38	1.090637
C26	H37	1.089828
C26	H39	1.086304

Total SCF energy

	Value	Units
Total Energy	-1666.00870130	Eh
Nuclear Repulsion	2685.71707021	Eh
Electronic Energy	-4351.72577150	Eh
One Electron Energy	-7621.59171384	Eh
Two Electron Energy	3269.86594234	Eh
Potential Energy	-3326.17307801	Eh
Kinetic Energy	1660.16437671	Eh
Virial Ratio	2.00352033
Dispersion correction	-0.022408586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.77647	4.98142	0.20495
y	-8.79539	7.98574	-0.80965
z	-8.15502	6.52070	-1.63432
μ [Debye]			4.66510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.0087013	Eh
Final Single Point Energy	-1666.03110989
Nuclear Repulsion	2685.71707021	Eh
Dispersion correction	-0.022408586	Eh

Report data

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