iodosulfuron_CONF137_gas

Title:	iodosulfuron_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428363
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14IN5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
iodosulfuron_CONF137_gas
I	4.887352	0.848849	-0.571028
S	-0.111071	-0.629159	1.755031
O	-0.760187	-1.901241	1.985278
O	0.607445	0.045085	2.804324
O	-0.386321	-3.727243	-0.990123
O	-1.629138	-1.875001	-0.836608
O	-0.035494	2.175043	0.732115
O	-5.585219	-0.840482	0.615884
N	-1.330166	0.358018	1.190860
N	-2.232002	2.279663	0.234894
N	-4.340401	2.754176	-0.471159
N	-3.872897	0.647312	0.464744
N	-6.048783	1.146021	-0.275460
C	0.995694	-0.804355	0.365497
C	0.739716	-1.719186	-0.654744
C	2.175153	-0.078808	0.406037
C	1.710083	-1.905212	-1.629832
C	3.112075	-0.260850	-0.599873
C	2.888807	-1.176657	-1.614329
C	-0.565392	-2.430108	-0.807945
C	-1.107058	1.627794	0.732714
C	-3.525138	1.867810	0.075853
C	-5.594682	2.338540	-0.624870
C	-5.145531	0.341231	0.262850
C	-1.555398	-4.514507	-1.191481
C	-6.550783	3.288033	-1.261935
C	-4.673679	-1.770120	1.190588
H	2.351672	0.613630	1.216061
H	-2.248984	-0.064435	1.029389
H	1.545375	-2.619150	-2.425356
H	3.622701	-1.332636	-2.392591
H	-2.046758	3.216380	-0.093798
H	-2.106014	-4.197085	-2.077126
H	-2.215902	-4.464960	-0.325964
H	-7.577176	2.973156	-1.097464
H	-6.401100	4.296834	-0.882191
H	-6.368777	3.319966	-2.337798
H	-4.239042	-1.391730	2.116733
H	-5.263387	-2.655695	1.409906
H	-3.871471	-2.026583	0.498925
H	-1.207445	-5.534710	-1.323268

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
I1	C18	2.093770
S2	C14	1.785057
S2	N9	1.667033
S2	O3	1.446568
S2	O4	1.439405
O5	C25	1.423752
O5	C20	1.322049
O6	C20	1.200217
O7	C21	1.203217
O8	C27	1.423171
O8	C24	1.309353
N9	C21	1.368213
N9	H29	1.024093
N10	C21	1.392213
N10	C22	1.366425
N10	H32	1.009848
N11	C23	1.330264
N11	C22	1.322694
N12	C22	1.327324
N12	C24	1.324403
N13	C24	1.324133
N13	C23	1.323026
C14	C15	1.394035
C14	C16	1.385347
C15	C20	1.494051
C15	C17	1.388169
C16	C18	1.386657
C16	H28	1.080170
C17	C19	1.385793
C17	H30	1.081524
C18	C19	1.384800
C19	H31	1.081028
C23	C26	1.490476
C25	H33	1.090093
C25	H34	1.089881
C25	H41	1.085934
C26	H37	1.091617
C26	H36	1.088251
C26	H35	1.086131
C27	H38	1.090795
C27	H40	1.089820
C27	H39	1.086324

Total SCF energy

	Value	Units
Total Energy	-1963.16377428	Eh
Nuclear Repulsion	3093.83729489	Eh
Electronic Energy	-5057.00106916	Eh
One Electron Energy	-8954.16378731	Eh
Two Electron Energy	3897.16271815	Eh
Potential Energy	-3736.27436688	Eh
Kinetic Energy	1773.11059260	Eh
Virial Ratio	2.10718631
Dispersion correction	-0.023587350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-388.50442	387.91663	-0.58779
y	-68.78550	67.83148	-0.95402
z	34.91651	-36.64248	-1.72596
μ [Debye]			5.23055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16377428	Eh
Final Single Point Energy	-1963.18736163
Nuclear Repulsion	3093.83729489	Eh
Dispersion correction	-0.023587350	Eh

Report data

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