iodosulfuron_CONF156_octanol

Title:	iodosulfuron_CONF156_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428314
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_CONF156_octanol
I	4.875523	0.834792	-0.601114
S	-0.101517	-0.654206	1.764362
O	-0.751936	-1.937095	1.943453
O	0.655192	-0.066609	2.846226
O	-0.590517	-3.484127	-1.184302
O	-1.754864	-1.600913	-0.873374
O	-0.027095	2.192374	0.950555
O	-5.528636	-0.859733	0.650596
N	-1.332882	0.374043	1.332731
N	-2.205810	2.302010	0.371504
N	-4.264748	2.701318	-0.516703
N	-3.833313	0.654007	0.553137
N	-5.946364	1.062984	-0.385269
C	0.955211	-0.747095	0.336459
C	0.619586	-1.546972	-0.756424
C	2.167723	-0.079797	0.399076
C	1.536771	-1.665527	-1.790693
C	3.054049	-0.195004	-0.662370
C	2.745909	-0.987391	-1.755378
C	-0.713224	-2.201563	-0.920059
C	-1.107860	1.652178	0.900300
C	-3.477269	1.858219	0.133694
C	-5.491286	2.252897	-0.757454
C	-5.079413	0.309396	0.267602
C	-1.790540	-4.216544	-1.455134
C	-6.425534	3.133900	-1.506898
C	-4.661997	-1.736346	1.372100
H	2.419503	0.515180	1.264698
H	-2.262824	-0.032597	1.168406
H	1.307301	-2.277324	-2.652739
H	3.431183	-1.088823	-2.585416
H	-2.011342	3.239736	0.042516
H	-2.302093	-3.826236	-2.334374
H	-2.466431	-4.198607	-0.600624
H	-6.700257	2.664185	-2.452736
H	-7.348058	3.274529	-0.943216
H	-5.980070	4.103393	-1.712693
H	-5.263112	-2.608669	1.612721
H	-3.814250	-2.046201	0.761636
H	-4.308917	-1.281477	2.297621
H	-1.476858	-5.238797	-1.642780

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	2.093323
S2	C14	1.778822
S2	N9	1.661283
S2	O3	1.449456
S2	O4	1.445098
O5	C25	1.431726
O5	C20	1.315238
O6	C20	1.203318
O7	C21	1.209293
O8	C27	1.428314
O8	C24	1.309713
N9	C21	1.367940
N9	H29	1.028178
N10	C21	1.381087
N10	C22	1.367520
N10	H32	1.012611
N11	C23	1.327945
N11	C22	1.324370
N12	C24	1.324029
N12	C22	1.323943
N13	C23	1.327219
N13	C24	1.321264
C14	C15	1.395292
C14	C16	1.385422
C15	C20	1.493870
C15	C17	1.387442
C16	C18	1.387629
C16	H28	1.080135
C17	C19	1.386770
C17	H30	1.081700
C18	C19	1.384736
C19	H31	1.081135
C23	C26	1.486826
C25	H34	1.089650
C25	H33	1.089536
C25	H41	1.085637
C26	H35	1.091199
C26	H36	1.090213
C26	H37	1.086603
C27	H40	1.090028
C27	H39	1.089657
C27	H38	1.086363

Solvation input


CPCM Dielectric	-0.04071810Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
I	1.9800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1963.19211879	Eh
Nuclear Repulsion	3111.38127772	Eh
Electronic Energy	-5074.57339651	Eh
One Electron Energy	-8989.97141881	Eh
Two Electron Energy	3915.39802231	Eh
Potential Energy	-3736.25627251	Eh
Kinetic Energy	1773.06415372	Eh
Virial Ratio	2.10723129
Dispersion correction	-0.024032327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-389.37913	388.66016	-0.71897
y	-64.95579	63.94317	-1.01262
z	34.73822	-37.34138	-2.60316
μ [Debye]			7.33112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19211879	Eh
Final Single Point Energy	-1963.21615111
CPCM Dielectric	-0.0407181	Eh
Nuclear Repulsion	3111.38127772	Eh
Dispersion correction	-0.024032327	Eh

Report data

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