amidosulfuron_CONF145_gas

Title:	amidosulfuron_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429030
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H15N5O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
amidosulfuron_CONF145_gas
S	2.406924	0.542368	1.879932
S	2.305859	-0.610519	-0.790690
O	2.713662	1.844318	2.423624
O	1.062583	0.012420	1.920102
O	2.270453	-1.872567	-0.091847
O	3.046973	-0.441039	-2.006080
O	1.018551	1.858209	-1.863816
O	-5.486718	0.755492	-0.322999
O	-2.474563	-2.556951	0.910034
N	2.880505	0.571610	0.257605
N	0.711502	-0.239464	-1.017681
N	-1.080355	1.189255	-1.378004
N	-3.280814	0.971007	-0.857932
N	-1.759151	-0.725589	-0.248451
C	3.875687	1.533928	-0.223546
C	3.510931	-0.639538	2.624610
C	0.289219	0.996108	-1.447352
C	-2.076028	0.433571	-0.800146
C	-4.257733	0.272545	-0.297941
C	-2.745669	-1.407803	0.324205
C	-4.054190	-0.952150	0.327353
C	-5.707247	2.012825	-0.942607
C	-1.122048	-2.994046	0.969100
H	4.855932	1.073569	-0.334221
H	3.936171	2.348050	0.491155
H	3.554885	1.946477	-1.174164
H	3.273945	-0.678492	3.686616
H	3.362977	-1.613730	2.168529
H	4.536487	-0.302901	2.492036
H	-1.384750	2.083207	-1.733354
H	-4.856257	-1.505685	0.790432
H	-5.438224	1.996362	-1.999029
H	-6.771935	2.205715	-0.842390
H	-5.145766	2.808965	-0.453100
H	-0.714341	-3.187638	-0.024211
H	-0.484562	-2.274052	1.483221
H	-1.141452	-3.924445	1.529853
H	0.016880	-0.823153	-0.531190

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	C16	1.780528
S1	N10	1.690290
S1	O4	1.445583
S1	O3	1.443871
S2	N10	1.681240
S2	N11	1.652629
S2	O5	1.443052
S2	O6	1.433578
O7	C17	1.203572
O8	C22	1.418955
O8	C19	1.320708
O9	C23	1.422616
O9	C20	1.318042
N10	C15	1.465588
N11	C17	1.374619
N11	H38	1.029498
N12	C17	1.384864
N12	C18	1.377078
N12	H30	1.009000
N13	C19	1.325070
N13	C18	1.320487
N14	C20	1.329123
N14	C18	1.322282
C15	H24	1.088604
C15	H25	1.085012
C15	H26	1.084797
C16	H27	1.088823
C16	H29	1.087504
C16	H28	1.085795
C19	C21	1.390072
C20	C21	1.385589
C21	H31	1.078960
C22	H34	1.090283
C22	H32	1.090262
C22	H33	1.086651
C23	H35	1.091041
C23	H36	1.090459
C23	H37	1.086491

Total SCF energy

	Value	Units
Total Energy	-1948.87145769	Eh
Nuclear Repulsion	2603.44518003	Eh
Electronic Energy	-4552.31663773	Eh
One Electron Energy	-7854.81686336	Eh
Two Electron Energy	3302.50022563	Eh
Potential Energy	-3891.40219669	Eh
Kinetic Energy	1942.53073900	Eh
Virial Ratio	2.00326415
Dispersion correction	-0.021843094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.37367	1.69634	-0.67733
y	-0.13371	-0.16074	-0.29445
z	4.52155	-3.84663	0.67491
μ [Debye]			2.54305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.87145769	Eh
Final Single Point Energy	-1948.89330079
Nuclear Repulsion	2603.44518003	Eh
Dispersion correction	-0.021843094	Eh

Report data

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