metsulfuron-methyl_CONF37_gas

Title:	metsulfuron-methyl_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426235
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_CONF37_gas
S	1.359602	1.888141	-0.879661
O	1.694573	3.257947	-0.590313
O	1.098731	1.449660	-2.233119
O	2.362992	-1.762237	-2.487496
O	0.611264	-1.282446	-1.184129
O	0.721305	2.095519	2.031708
O	-4.980552	-1.410453	2.494226
N	-0.015114	1.459578	-0.030508
N	-1.258513	1.028952	1.894083
N	-2.272450	0.065122	0.037895
N	-3.145795	-0.196480	2.208891
N	-4.186669	-1.240394	0.365337
C	2.632333	0.851521	-0.190207
C	2.779171	-0.475051	-0.595696
C	3.535592	1.437227	0.681366
C	3.865938	-1.196701	-0.119736
C	4.598813	0.693165	1.168204
C	4.765203	-0.620105	0.764426
C	1.777360	-1.185211	-1.449998
C	-0.105821	1.575902	1.328616
C	-2.258268	0.276263	1.349634
C	-3.248958	-0.714250	-0.405219
C	-4.087006	-0.939429	1.656085
C	1.518383	-2.482176	-3.377726
C	-3.274764	-0.996347	-1.867240
C	-6.028935	-2.221568	1.983716
H	3.409621	2.469278	0.973672
H	-0.713311	0.883126	-0.515353
H	4.007173	-2.222186	-0.433115
H	5.298933	1.147703	1.855482
H	5.600024	-1.201025	1.132623
H	-3.526720	-0.087217	-2.415552
H	-4.006918	-1.762696	-2.104341
H	-2.284661	-1.306199	-2.200439
H	1.008383	-3.303901	-2.874581
H	0.774374	-1.825027	-3.827553
H	-6.635211	-2.488454	2.844889
H	-6.639746	-1.683133	1.259248
H	-5.645733	-3.125749	1.511215
H	2.169883	-2.876622	-4.152115
H	-1.306488	1.134105	2.897375

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	1.780385
S1	N8	1.671697
S1	O3	1.446433
S1	O2	1.439547
O4	C24	1.422739
O4	C19	1.323754
O5	C19	1.199967
O6	C20	1.203527
O7	C26	1.420435
O7	C23	1.312543
N8	C20	1.367105
N8	H28	1.027059
N9	C20	1.395567
N9	C21	1.364725
N9	H41	1.009928
N10	C21	1.328699
N10	C22	1.325646
N11	C21	1.322691
N11	C23	1.320396
N12	C23	1.329114
N12	C22	1.322833
C13	C14	1.394911
C13	C15	1.385124
C14	C19	1.495923
C14	C16	1.388661
C15	C17	1.386030
C15	H27	1.080019
C16	C18	1.386681
C16	H29	1.081561
C17	C18	1.383980
C17	H30	1.081260
C18	H31	1.081648
C22	C25	1.489211
C24	H35	1.090177
C24	H36	1.089834
C24	H40	1.086148
C25	H32	1.091167
C25	H34	1.089648
C25	H33	1.086074
C26	H38	1.089888
C26	H39	1.089791
C26	H37	1.086470

Total SCF energy

	Value	Units
Total Energy	-1666.00849465	Eh
Nuclear Repulsion	2653.91770297	Eh
Electronic Energy	-4319.92619762	Eh
One Electron Energy	-7558.48397719	Eh
Two Electron Energy	3238.55777957	Eh
Potential Energy	-3326.17494042	Eh
Kinetic Energy	1660.16644577	Eh
Virial Ratio	2.00351895
Dispersion correction	-0.021277022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.46641	6.94585	-0.52056
y	-16.19803	13.72049	-2.47754
z	-5.95114	5.77613	-0.17501
μ [Debye]			6.45026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00849465	Eh
Final Single Point Energy	-1666.02977167
Nuclear Repulsion	2653.91770297	Eh
Dispersion correction	-0.021277022	Eh

Report data

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