triasulfuron_CONF5_gas

Title:	triasulfuron_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428818
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triasulfuron_CONF5_gas
Cl	1.436920	1.179255	2.035181
S	-1.966123	-0.365583	-1.596093
O	-1.372888	1.380846	0.694524
O	-2.602837	-1.401207	-2.370818
O	-1.584052	0.892780	-2.202059
O	-1.297488	-2.750214	0.163512
O	3.319743	1.144721	-1.636041
N	-0.526579	-0.929515	-0.970673
N	0.909406	-2.272006	0.262031
N	3.097909	-1.958198	0.809115
N	2.078302	-0.546640	-0.768448
N	4.318024	-0.188522	-0.154496
C	-2.989067	-0.054028	-0.187127
C	-2.613434	0.881753	0.783398
C	-4.226547	-0.672473	-0.136389
C	-3.526717	1.213443	1.777795
C	-5.124788	-0.348132	0.866663
C	-4.771173	0.600503	1.809095
C	-0.957110	2.386240	1.583314
C	-0.396554	-2.031672	-0.176529
C	0.526184	2.582222	1.411055
C	2.061541	-1.561117	0.088883
C	4.202924	-1.236476	0.646087
C	3.223847	0.108968	-0.835349
C	5.405367	-1.654542	1.422174
C	2.195960	1.499510	-2.430116
H	-4.483954	-1.404927	-0.887749
H	-3.287826	1.946762	2.534606
H	0.310364	-0.375876	-1.169132
H	-6.091004	-0.830345	0.904346
H	-5.468000	0.873284	2.590350
H	-1.470628	3.330460	1.361991
H	-1.166180	2.122150	2.624428
H	0.985700	-3.045653	0.906117
H	0.848048	3.458104	1.971900
H	0.789236	2.723620	0.363847
H	5.810649	-2.575777	0.999980
H	6.174997	-0.889185	1.387093
H	5.137833	-1.868922	2.455383
H	2.506999	2.365374	-3.007103
H	1.909441	0.697053	-3.110586
H	1.327744	1.765129	-1.824691

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.785298
S2	C13	1.768804
S2	N8	1.667770
S2	O5	1.447982
S2	O4	1.441569
O3	C19	1.404862
O3	C14	1.340129
O6	C20	1.201504
O7	C26	1.421027
O7	C24	1.312664
N8	C20	1.364669
N8	H29	1.022925
N9	C20	1.398437
N9	C22	1.364829
N9	H34	1.009553
N10	C23	1.329857
N10	C22	1.323052
N11	C22	1.328330
N11	C24	1.321579
N12	C23	1.323778
N12	C24	1.322605
C13	C14	1.399537
C13	C15	1.384343
C14	C16	1.390298
C15	C17	1.384972
C15	H27	1.080412
C16	C18	1.387568
C16	H28	1.080550
C17	C18	1.383159
C17	H30	1.080520
C18	H31	1.081821
C19	C21	1.506069
C19	H32	1.097377
C19	H33	1.094245
C21	H36	1.088960
C21	H35	1.088721
C23	C25	1.490959
C25	H37	1.091410
C25	H39	1.088602
C25	H38	1.085971
C26	H42	1.091280
C26	H41	1.090445
C26	H40	1.085993

Total SCF energy

	Value	Units
Total Energy	-2051.57290866	Eh
Nuclear Repulsion	2943.59269915	Eh
Electronic Energy	-4995.16560782	Eh
One Electron Energy	-8669.99086683	Eh
Two Electron Energy	3674.82525902	Eh
Potential Energy	-4096.87322765	Eh
Kinetic Energy	2045.30031899	Eh
Virial Ratio	2.00306683
Dispersion correction	-0.025742722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.08334	-1.79245	0.29089
y	7.36904	-5.80752	1.56152
z	4.43530	-2.84065	1.59465
μ [Debye]			5.72095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.57290866	Eh
Final Single Point Energy	-2051.59865139
Nuclear Repulsion	2943.59269915	Eh
Dispersion correction	-0.025742722	Eh

Report data

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