amidosulfuron_CONF160_gas

Title:	amidosulfuron_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429018
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_CONF160_gas
S	2.482500	-0.831578	-1.612794
S	2.255853	0.202136	1.097699
O	1.130997	-1.260203	-1.330841
O	2.837037	-0.274432	-2.896846
O	2.942674	1.189733	1.877839
O	2.241656	-1.190260	1.477276
O	0.935665	2.681538	0.085557
O	-5.481526	0.604214	-0.551896
O	-2.444910	-2.512643	1.069350
N	2.887552	0.331156	-0.453804
N	0.655776	0.584187	0.941181
N	-1.141497	1.801556	0.122492
N	-3.309740	1.208336	-0.208130
N	-1.777378	-0.374000	0.636159
C	3.863712	1.384440	-0.745879
C	3.593437	-2.180283	-1.272473
C	0.221590	1.753430	0.363857
C	-2.110993	0.826098	0.192998
C	-4.260027	0.286043	-0.163522
C	-2.736355	-1.293961	0.660118
C	-4.035935	-1.016145	0.268703
C	-5.721640	1.922033	-1.019741
C	-1.096270	-2.818252	1.402408
H	3.961544	1.468992	-1.823061
H	4.835408	1.160875	-0.308935
H	3.501211	2.334214	-0.367194
H	3.396969	-2.953754	-2.013258
H	4.618917	-1.832220	-1.371671
H	3.410281	-2.560486	-0.272133
H	-1.455282	2.677782	-0.267243
H	-4.816176	-1.761114	0.288673
H	-6.775532	1.951613	-1.282912
H	-5.517123	2.668239	-0.251649
H	-5.120697	2.154640	-1.899310
H	-0.422399	-2.649469	0.561854
H	-0.748801	-2.240516	2.260185
H	-1.092244	-3.873110	1.662618
H	-0.019621	-0.191827	0.980209

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	1.780170
S1	N10	1.690939
S1	O3	1.445606
S1	O4	1.443917
S2	N10	1.680134
S2	N11	1.652485
S2	O6	1.443276
S2	O5	1.433768
O7	C17	1.203636
O8	C22	1.418866
O8	C19	1.320654
O9	C23	1.422376
O9	C20	1.318179
N10	C15	1.465470
N11	C17	1.374391
N11	H38	1.029506
N12	C17	1.385128
N12	C18	1.377103
N12	H30	1.009022
N13	C19	1.325013
N13	C18	1.320607
N14	C20	1.329112
N14	C18	1.322091
C15	H25	1.088620
C15	H24	1.084915
C15	H26	1.084841
C16	H27	1.088862
C16	H28	1.087473
C16	H29	1.085717
C19	C21	1.390226
C20	C21	1.385386
C21	H31	1.078960
C22	H34	1.090358
C22	H33	1.090237
C22	H32	1.086656
C23	H36	1.091006
C23	H35	1.090468
C23	H37	1.086486

Total SCF energy

	Value	Units
Total Energy	-1948.87135332	Eh
Nuclear Repulsion	2604.75485210	Eh
Electronic Energy	-4553.62620542	Eh
One Electron Energy	-7857.42843530	Eh
Two Electron Energy	3303.80222988	Eh
Potential Energy	-3891.40348068	Eh
Kinetic Energy	1942.53212736	Eh
Virial Ratio	2.00326338
Dispersion correction	-0.021874367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.19020	1.53480	-0.65540
y	-3.39587	2.67963	-0.71624
z	-3.28998	2.97873	-0.31125
μ [Debye]			2.59142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.87135332	Eh
Final Single Point Energy	-1948.89322769
Nuclear Repulsion	2604.7548521	Eh
Dispersion correction	-0.021874367	Eh

Report data

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