metsulfuron-methyl_CONF45_gas

Title:	metsulfuron-methyl_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429818
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_CONF45_gas
S	1.770256	0.641696	1.574797
O	1.807869	-0.706583	2.095065
O	2.179945	1.763139	2.378865
O	2.773958	-2.771243	-0.462830
O	0.797309	-1.726445	-0.486039
O	0.407773	3.001308	0.335094
O	-5.695615	0.581942	-1.059416
N	0.186685	0.858057	1.088037
N	-1.590445	1.992477	0.092439
N	-2.154863	-0.228648	0.474527
N	-3.672551	1.292755	-0.488952
N	-4.275769	-0.968312	-0.181936
C	2.693183	0.676374	0.052151
C	2.802076	-0.461405	-0.747899
C	3.380369	1.838109	-0.258575
C	3.633324	-0.412770	-1.859264
C	4.180821	1.878053	-1.390151
C	4.311437	0.752468	-2.184324
C	1.996532	-1.702216	-0.524427
C	-0.257064	2.013114	0.504424
C	-2.498964	0.976295	0.032416
C	-3.073507	-1.173924	0.330758
C	-4.519487	0.282230	-0.559293
C	2.125299	-4.023106	-0.273157
C	-2.711453	-2.544003	0.787789
C	-6.659655	-0.453340	-1.188264
H	3.292744	2.703567	0.381708
H	-0.416785	0.027916	1.041017
H	3.745263	-1.288546	-2.484109
H	4.709603	2.787630	-1.639558
H	4.946010	0.774710	-3.060173
H	-1.715383	-2.804389	0.431971
H	-3.438311	-3.274087	0.443934
H	-2.679196	-2.571078	1.878417
H	1.455799	-4.258474	-1.100894
H	2.917926	-4.764073	-0.224403
H	-6.919218	-0.886393	-0.222388
H	-7.536014	0.018622	-1.624001
H	-6.309660	-1.250649	-1.843904
H	1.558071	-4.034897	0.657250
H	-1.906937	2.868382	-0.297821

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	1.780856
S1	O3	1.439446
S1	O2	1.445666
S1	N8	1.670762
O4	C24	1.422637
O4	C19	1.323255
O5	C19	1.200082
O6	C20	1.203000
O7	C23	1.312718
O7	C26	1.420487
N8	C20	1.368091
N8	H28	1.027386
N9	C21	1.364418
N9	C20	1.395730
N9	H41	1.009792
N10	C22	1.325942
N10	C21	1.328817
N11	C21	1.322603
N11	C23	1.320382
N12	C22	1.323089
N12	C23	1.328778
C13	C15	1.385064
C13	C14	1.395163
C14	C16	1.388694
C14	C19	1.496146
C15	H27	1.080119
C15	C17	1.386645
C16	C18	1.386824
C16	H29	1.081640
C17	H30	1.081270
C17	C18	1.383732
C18	H31	1.081799
C22	C25	1.488985
C24	H36	1.086125
C24	H40	1.089745
C24	H35	1.090310
C25	H32	1.089295
C25	H34	1.091441
C25	H33	1.086085
C26	H38	1.086563
C26	H39	1.089983
C26	H37	1.089874

Total SCF energy

	Value	Units
Total Energy	-1666.00870388	Eh
Nuclear Repulsion	2647.69653619	Eh
Electronic Energy	-4313.70524007	Eh
One Electron Energy	-7546.02083357	Eh
Two Electron Energy	3232.31559350	Eh
Potential Energy	-3326.17323921	Eh
Kinetic Energy	1660.16453532	Eh
Virial Ratio	2.00352023
Dispersion correction	-0.021190907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.43522	6.71904	-0.71618
y	-15.69954	13.94921	-1.75033
z	-7.70567	5.95872	-1.74695
μ [Debye]			6.54402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00870388	Eh
Final Single Point Energy	-1666.02989479
Nuclear Repulsion	2647.69653619	Eh
Dispersion correction	-0.021190907	Eh

Report data

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