iodosulfuron_CONF150_octanol

Title:	iodosulfuron_CONF150_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428317
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_CONF150_octanol
I	4.913162	0.832328	0.267579
S	-0.191302	-0.752608	-1.734406
O	0.504155	-0.227146	-2.887021
O	-0.849386	-2.042383	-1.806071
O	-0.524955	-3.420908	1.352950
O	-1.701377	-1.542690	1.053465
O	-0.077141	2.129078	-1.059294
O	-5.535372	-0.916871	-0.310135
N	-1.399541	0.297944	-1.291830
N	-2.221114	2.265267	-0.366245
N	-4.226251	2.694554	0.625357
N	-3.849692	0.607755	-0.384189
N	-5.904207	1.047426	0.664902
C	0.941181	-0.769125	-0.363535
C	0.661417	-1.504172	0.788476
C	2.150483	-0.113196	-0.527791
C	1.629930	-1.566831	1.779655
C	3.091547	-0.174731	0.489793
C	2.837320	-0.898568	1.642477
C	-0.660817	-2.147195	1.054651
C	-1.153039	1.593024	-0.926744
C	-3.475339	1.830655	-0.034458
C	-5.435867	2.251133	0.958635
C	-5.071135	0.269649	-0.008954
C	-1.709498	-4.140958	1.710539
C	-6.303263	3.169171	1.742564
C	-4.708516	-1.821370	-1.043936
H	2.357737	0.429608	-1.438414
H	-2.320626	-0.098312	-1.062503
H	1.444819	-2.128376	2.685213
H	3.565533	-0.957404	2.439275
H	-2.009696	3.214660	-0.085058
H	-2.419718	-4.164486	0.885440
H	-2.185015	-3.710052	2.590087
H	-6.247543	4.184202	1.352264
H	-7.336765	2.832932	1.743934
H	-5.953780	3.203134	2.776808
H	-5.313306	-2.710647	-1.197682
H	-4.426632	-1.410963	-2.013630
H	-3.816899	-2.090568	-0.478348
H	-1.385118	-5.152469	1.933315

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	2.093282
S2	C14	1.778223
S2	N9	1.661137
S2	O4	1.449734
S2	O3	1.445092
O5	C25	1.431602
O5	C20	1.315213
O6	C20	1.203409
O7	C21	1.209330
O8	C27	1.428381
O8	C24	1.309219
N9	C21	1.367949
N9	H29	1.028595
N10	C21	1.380889
N10	C22	1.368229
N10	H32	1.012478
N11	C23	1.330739
N11	C22	1.321191
N12	C22	1.325872
N12	C24	1.321756
N13	C23	1.324587
N13	C24	1.324020
C14	C15	1.394880
C14	C16	1.385509
C15	C20	1.494199
C15	C17	1.387220
C16	C18	1.387395
C16	H28	1.080197
C17	C19	1.386789
C17	H30	1.081496
C18	C19	1.384649
C19	H31	1.081038
C23	C26	1.486511
C25	H33	1.088923
C25	H34	1.088761
C25	H41	1.085360
C26	H37	1.092224
C26	H35	1.088911
C26	H36	1.086823
C27	H39	1.090045
C27	H40	1.089651
C27	H38	1.086380

Solvation input


CPCM Dielectric	-0.04063047Eh
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	-1963.19197083	Eh
Nuclear Repulsion	3114.33343186	Eh
Electronic Energy	-5077.52540269	Eh
One Electron Energy	-8995.86836123	Eh
Two Electron Energy	3918.34295854	Eh
Potential Energy	-3736.26345368	Eh
Kinetic Energy	1773.07148285	Eh
Virial Ratio	2.10722663
Dispersion correction	-0.024148993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-390.84603	390.28278	-0.56325
y	-65.51410	64.64825	-0.86585
z	-9.12689	11.80490	2.67801
μ [Debye]			7.29574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19197083	Eh
Final Single Point Energy	-1963.21611982
CPCM Dielectric	-0.04063047	Eh
Nuclear Repulsion	3114.33343186	Eh
Dispersion correction	-0.024148993	Eh

Report data

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