iodosulfuron_CONF174_octanol

Title:	iodosulfuron_CONF174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428307
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_CONF174_octanol
I	4.524691	-0.714073	-1.956255
S	0.452472	1.380678	1.467200
O	0.109097	1.091899	2.845753
O	1.258479	2.536127	1.145948
O	0.022730	-2.213861	3.175973
O	-1.462365	-1.306331	1.770284
O	-0.163681	1.784335	-1.395727
O	-6.829972	0.537020	-1.423276
N	-1.011831	1.488759	0.692095
N	-2.391971	1.499919	-1.177066
N	-3.592174	1.040170	0.758572
N	-4.613401	1.034798	-1.355826
N	-5.867300	0.522888	0.577033
C	1.229848	-0.059000	0.775840
C	0.844761	-1.333588	1.188540
C	2.279287	0.133256	-0.107701
C	1.541309	-2.424588	0.690029
C	2.945723	-0.976843	-0.605643
C	2.581962	-2.254314	-0.211265
C	-0.333643	-1.589107	2.074686
C	-1.112317	1.606062	-0.666559
C	-3.567615	1.182646	-0.554685
C	-4.769339	0.696107	1.283969
C	-5.729516	0.710547	-0.734372
C	-1.019392	-2.573628	4.088847
C	-4.814143	0.508912	2.757177
C	-6.788349	0.691256	-2.841647
H	2.576163	1.131900	-0.394236
H	-1.868334	1.243517	1.216845
H	1.268042	-3.427564	0.990439
H	3.097893	-3.125363	-0.590901
H	-2.445429	1.590705	-2.183984
H	-1.720240	-3.272463	3.633590
H	-1.557641	-1.693233	4.439196
H	-5.770477	0.104288	3.076842
H	-4.010908	-0.156996	3.075182
H	-4.652613	1.465208	3.258139
H	-7.799226	0.492646	-3.186566
H	-6.502187	1.703451	-3.126273
H	-6.103649	-0.021214	-3.301094
H	-0.524508	-3.052510	4.928506

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	2.094359
S2	C14	1.776222
S2	N9	1.660317
S2	O3	1.449727
S2	O4	1.444961
O5	C25	1.431359
O5	C20	1.315353
O6	C20	1.202762
O7	C21	1.209701
O8	C27	1.427339
O8	C24	1.309849
N9	C21	1.367406
N9	H29	1.033975
N10	C21	1.381810
N10	C22	1.367538
N10	H32	1.012415
N11	C23	1.334218
N11	C22	1.321191
N12	C22	1.325652
N12	C24	1.317974
N13	C24	1.331910
N13	C23	1.317301
C14	C15	1.393983
C14	C16	1.385254
C15	C20	1.496389
C15	C17	1.387074
C16	C18	1.387229
C16	H28	1.080522
C17	C19	1.387185
C17	H30	1.082073
C18	C19	1.385564
C19	H31	1.081219
C23	C26	1.485729
C25	H34	1.089748
C25	H33	1.089411
C25	H41	1.085940
C26	H37	1.091585
C26	H36	1.090755
C26	H35	1.086499
C27	H40	1.089734
C27	H39	1.089697
C27	H38	1.086410

Solvation input


CPCM Dielectric	-0.04187120Eh
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	-1963.19257717	Eh
Nuclear Repulsion	3076.14844955	Eh
Electronic Energy	-5039.34102672	Eh
One Electron Energy	-8919.95718516	Eh
Two Electron Energy	3880.61615844	Eh
Potential Energy	-3736.25922018	Eh
Kinetic Energy	1773.06664301	Eh
Virial Ratio	2.10723000
Dispersion correction	-0.022956503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-362.98952	361.52641	-1.46311
y	44.71577	-47.29428	-2.57852
z	151.58646	-152.26488	-0.67842
μ [Debye]			7.73045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19257717	Eh
Final Single Point Energy	-1963.21553367
CPCM Dielectric	-0.0418712	Eh
Nuclear Repulsion	3076.14844955	Eh
Dispersion correction	-0.022956503	Eh

Report data

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