iodosulfuron_CONF152_octanol

Title:	iodosulfuron_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428316
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_CONF152_octanol
I	4.925665	0.827596	0.264131
S	-0.197536	-0.715121	-1.724105
O	0.488695	-0.159211	-2.867401
O	-0.849670	-2.005742	-1.822955
O	-0.500657	-3.435324	1.358427
O	-1.686032	-1.567179	1.039059
O	-0.090745	2.154193	-1.011712
O	-5.562079	-0.886777	-0.321268
N	-1.407959	0.320194	-1.251160
N	-2.234492	2.282073	-0.317920
N	-4.252727	2.716461	0.643121
N	-3.865820	0.627155	-0.357360
N	-5.938993	1.077787	0.650349
C	0.944643	-0.757600	-0.359967
C	0.677861	-1.518782	0.778258
C	2.151579	-0.096742	-0.522093
C	1.658680	-1.604827	1.756217
C	3.104032	-0.180603	0.483414
C	2.864392	-0.933401	1.620801
C	-0.641810	-2.165221	1.045928
C	-1.164896	1.613957	-0.880179
C	-3.494258	1.850275	-0.004042
C	-5.470358	2.278187	0.954714
C	-5.096438	0.296009	-0.008111
C	-1.680233	-4.154245	1.731507
C	-6.354279	3.213094	1.699515
C	-4.726461	-1.794999	-1.040165
H	2.348748	0.467120	-1.422065
H	-2.324889	-0.083412	-1.020283
H	1.483058	-2.186110	2.651263
H	3.602528	-1.011197	2.406856
H	-2.027430	3.231529	-0.033662
H	-2.164531	-3.702983	2.596886
H	-1.348340	-5.156627	1.984593
H	-5.859044	3.556849	2.608120
H	-6.557154	4.098129	1.094525
H	-7.297615	2.742374	1.962421
H	-5.336995	-2.676115	-1.216306
H	-4.414775	-1.380886	-1.998951
H	-3.852895	-2.078182	-0.453750
H	-2.386772	-4.207032	0.903602

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	2.093537
S2	C14	1.779677
S2	N9	1.661529
S2	O4	1.449397
S2	O3	1.444671
O5	C25	1.430886
O5	C20	1.315576
O6	C20	1.203371
O7	C21	1.209527
O8	C27	1.428264
O8	C24	1.309149
N9	C21	1.367673
N9	H29	1.028087
N10	C21	1.380779
N10	C22	1.368203
N10	H32	1.012494
N11	C23	1.331090
N11	C22	1.320747
N12	C22	1.326241
N12	C24	1.321383
N13	C24	1.324630
N13	C23	1.324091
C14	C15	1.395036
C14	C16	1.385537
C15	C20	1.493674
C15	C17	1.387737
C16	C18	1.387532
C16	H28	1.080169
C17	C19	1.386684
C17	H30	1.081592
C18	C19	1.384840
C19	H31	1.081101
C23	C26	1.486639
C25	H41	1.089684
C25	H33	1.089524
C25	H34	1.085806
C26	H36	1.091081
C26	H35	1.090407
C26	H37	1.086545
C27	H39	1.089912
C27	H40	1.089584
C27	H38	1.086344

Solvation input


CPCM Dielectric	-0.04078537Eh
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	-1963.19230131	Eh
Nuclear Repulsion	3109.45319719	Eh
Electronic Energy	-5072.64549851	Eh
One Electron Energy	-8986.12469676	Eh
Two Electron Energy	3913.47919825	Eh
Potential Energy	-3736.25918884	Eh
Kinetic Energy	1773.06688752	Eh
Virial Ratio	2.10722969
Dispersion correction	-0.023977117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-391.90969	391.36963	-0.54005
y	-64.41474	63.51768	-0.89706
z	-8.71590	11.37968	2.66378
μ [Debye]			7.27510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19230131	Eh
Final Single Point Energy	-1963.21627843
CPCM Dielectric	-0.04078537	Eh
Nuclear Repulsion	3109.45319719	Eh
Dispersion correction	-0.023977117	Eh

Report data

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