metsulfuron-methyl_CONF29_gas

Title:	metsulfuron-methyl_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426244
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_CONF29_gas
S	1.667631	0.769310	1.574035
O	1.681633	-0.517614	2.235050
O	2.043469	1.975658	2.264422
O	2.672397	-2.839643	-0.031021
O	0.734186	-1.758303	-0.306332
O	0.377400	2.912442	-0.070330
O	-5.622163	0.090312	-1.445932
N	0.102952	0.921057	1.008896
N	-1.608058	1.861654	-0.257576
N	-2.212204	-0.249375	0.498842
N	-3.631734	1.022971	-0.875539
N	-4.270705	-1.141759	-0.180197
C	2.659392	0.640053	0.101407
C	2.787076	-0.576524	-0.568731
C	3.393477	1.750012	-0.282177
C	3.685958	-0.661173	-1.623516
C	4.263502	1.655447	-1.357205
C	4.413690	0.450496	-2.021256
C	1.933547	-1.767233	-0.264803
C	-0.300107	1.962027	0.222194
C	-2.504995	0.835144	-0.196885
C	-3.123431	-1.222505	0.460338
C	-4.472068	0.007584	-0.820035
C	1.972838	-4.042980	0.266328
C	-2.790193	-2.472731	1.197061
C	-5.918177	1.278794	-2.163252
H	3.288586	2.678583	0.259395
H	-0.512287	0.099890	1.078349
H	3.813329	-1.599809	-2.145794
H	4.831290	2.522924	-1.664103
H	5.103059	0.368883	-2.850833
H	-3.542425	-3.237053	1.027345
H	-2.723754	-2.267785	2.266517
H	-1.810834	-2.833055	0.881790
H	2.736312	-4.794662	0.444686
H	1.359523	-3.928304	1.159784
H	-6.900659	1.120226	-2.598814
H	-5.945715	2.149222	-1.507342
H	-5.192398	1.462927	-2.955529
H	1.338256	-4.355358	-0.563325
H	-1.892473	2.645469	-0.826302

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	1.780149
S1	N8	1.670518
S1	O2	1.446828
S1	O3	1.439849
O4	C24	1.423313
O4	C19	1.323109
O5	C19	1.200113
O6	C20	1.203277
O7	C26	1.419388
O7	C23	1.311987
N8	C20	1.365641
N8	H28	1.028425
N9	C20	1.396778
N9	C21	1.364515
N9	H41	1.009310
N10	C22	1.333716
N10	C21	1.321342
N11	C21	1.328680
N11	C23	1.319186
N12	C23	1.330763
N12	C22	1.316451
C13	C14	1.394793
C13	C15	1.384928
C14	C19	1.496219
C14	C16	1.388426
C15	C17	1.386208
C15	H27	1.080068
C16	C18	1.386939
C16	H29	1.081682
C17	C18	1.383990
C17	H30	1.081243
C18	H31	1.081706
C22	C25	1.488917
C24	H40	1.090229
C24	H36	1.089757
C24	H35	1.086154
C25	H33	1.090941
C25	H34	1.090125
C25	H32	1.085746
C26	H38	1.090239
C26	H39	1.090121
C26	H37	1.086337

Total SCF energy

	Value	Units
Total Energy	-1666.00850368	Eh
Nuclear Repulsion	2657.28599736	Eh
Electronic Energy	-4323.29450104	Eh
One Electron Energy	-7565.10680839	Eh
Two Electron Energy	3241.81230734	Eh
Potential Energy	-3326.18004855	Eh
Kinetic Energy	1660.17154486	Eh
Virial Ratio	2.00351588
Dispersion correction	-0.021365938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.27294	4.94726	-0.32568
y	-10.11476	9.29193	-0.82282
z	-7.60838	5.77160	-1.83678
μ [Debye]			5.18232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00850368	Eh
Final Single Point Energy	-1666.02986962
Nuclear Repulsion	2657.28599736	Eh
Dispersion correction	-0.021365938	Eh

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