iodosulfuron_CONF179_octanol

Title:	iodosulfuron_CONF179_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428302
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_CONF179_octanol
I	4.633209	-0.748785	-1.936152
S	0.388281	1.345122	1.249900
O	0.085307	1.263855	2.665848
O	1.054963	2.512233	0.717036
O	-1.048175	-1.365929	2.068264
O	0.434172	-1.968965	3.631664
O	-0.300104	1.124771	-1.622328
O	-7.041992	0.424318	-1.311779
N	-1.086011	1.164778	0.507371
N	-2.524058	0.918043	-1.298845
N	-3.699581	0.933870	0.710130
N	-4.782562	0.668996	-1.358618
N	-6.028566	0.697991	0.643246
C	1.342027	-0.086059	0.797793
C	1.202929	-1.288424	1.490590
C	2.322423	0.083037	-0.167545
C	2.082444	-2.321157	1.200494
C	3.164837	-0.978871	-0.461655
C	3.053921	-2.178823	0.221972
C	0.168086	-1.556235	2.534340
C	-1.227956	1.081089	-0.847641
C	-3.702773	0.838776	-0.612464
C	-4.894552	0.862635	1.296672
C	-5.910492	0.601385	-0.676800
C	-2.140085	-1.568838	2.967948
C	-4.948924	0.960020	2.779212
C	-7.026448	0.300567	-2.733909
H	2.434173	1.030395	-0.674216
H	-1.933253	1.092821	1.091413
H	2.006110	-3.260094	1.732459
H	3.715256	-3.007401	0.010262
H	-2.604909	0.845433	-2.305499
H	-2.115184	-0.848665	3.785649
H	-2.139080	-2.579714	3.374389
H	-3.983636	1.231331	3.198677
H	-5.690004	1.699364	3.082366
H	-5.262698	0.005394	3.204920
H	-6.641339	1.202163	-3.209351
H	-6.437418	-0.558303	-3.054224
H	-8.062970	0.154927	-3.024958
H	-3.039122	-1.427517	2.376559

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	2.093609
S2	C14	1.778289
S2	N9	1.660545
S2	O3	1.450278
S2	O4	1.445876
O5	C25	1.429290
O5	C20	1.316334
O6	C20	1.202193
O7	C21	1.209528
O8	C27	1.427589
O8	C24	1.309520
N9	C21	1.364994
N9	H29	1.031553
N10	C21	1.382045
N10	C22	1.366298
N10	H32	1.012503
N11	C23	1.333065
N11	C22	1.326012
N12	C22	1.323448
N12	C24	1.319725
N13	C24	1.328832
N13	C23	1.319114
C14	C15	1.394632
C14	C16	1.386235
C15	C20	1.494000
C15	C17	1.387170
C16	C18	1.387015
C16	H28	1.080135
C17	C19	1.386193
C17	H30	1.081858
C18	C19	1.385472
C19	H31	1.081077
C23	C26	1.486730
C25	H33	1.089910
C25	H34	1.089525
C25	H41	1.085348
C26	H37	1.091326
C26	H36	1.089831
C26	H35	1.086895
C27	H38	1.089601
C27	H39	1.089594
C27	H40	1.086415

Solvation input


CPCM Dielectric	-0.04560111Eh
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	-1963.19267421	Eh
Nuclear Repulsion	3077.15143153	Eh
Electronic Energy	-5040.34410574	Eh
One Electron Energy	-8920.62270930	Eh
Two Electron Energy	3880.27860356	Eh
Potential Energy	-3736.26246362	Eh
Kinetic Energy	1773.06978941	Eh
Virial Ratio	2.10722809
Dispersion correction	-0.023983099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-373.75235	371.17640	-2.57595
y	47.13104	-49.04382	-1.91278
z	147.73712	-149.40028	-1.66316
μ [Debye]			9.18584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19267421	Eh
Final Single Point Energy	-1963.21665731
CPCM Dielectric	-0.04560111	Eh
Nuclear Repulsion	3077.15143153	Eh
Dispersion correction	-0.023983099	Eh

Report data

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