iodosulfuron_CONF135_octanol

Title:	iodosulfuron_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428324
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_CONF135_octanol
I	4.962359	0.806094	0.187335
S	-0.205810	-0.778331	-1.664349
O	0.416505	-0.198655	-2.832571
O	-0.863814	-2.067532	-1.749809
O	-0.329083	-3.670744	1.114090
O	-1.532455	-1.785321	1.190951
O	-0.085304	2.098321	-0.969342
O	-5.564819	-0.911925	-0.181634
N	-1.387959	0.243379	-1.102669
N	-2.235327	2.253842	-0.302096
N	-4.313974	2.784113	0.458325
N	-3.861590	0.594003	-0.264406
N	-6.006207	1.152825	0.514045
C	1.001638	-0.850795	-0.365282
C	0.798041	-1.673617	0.741336
C	2.184033	-0.150301	-0.541009
C	1.816671	-1.785540	1.675758
C	3.175880	-0.259815	0.423193
C	2.999630	-1.076410	1.528302
C	-0.495249	-2.370660	1.018004
C	-1.156308	1.559198	-0.811828
C	-3.513061	1.850538	-0.030568
C	-5.553636	2.383230	0.717432
C	-5.120642	0.302600	0.023879
C	-1.477616	-4.458023	1.446463
C	-6.497379	3.373856	1.299100
C	-4.674169	-1.900948	-0.700316
H	2.331446	0.463037	-1.418181
H	-2.305034	-0.155629	-0.865642
H	1.691078	-2.419281	2.543625
H	3.770482	-1.176220	2.279867
H	-2.039784	3.225178	-0.093464
H	-1.134492	-5.488548	1.464492
H	-2.259498	-4.352163	0.693879
H	-6.603346	3.189260	2.370497
H	-6.137194	4.390680	1.165004
H	-7.486933	3.273192	0.856377
H	-4.296274	-1.624627	-1.684942
H	-3.843815	-2.082639	-0.018674
H	-5.266234	-2.807390	-0.790736
H	-1.872568	-4.188597	2.426171

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	2.093633
S2	C14	1.775037
S2	N9	1.660377
S2	O4	1.449935
S2	O3	1.445006
O5	C25	1.431575
O5	C20	1.314177
O6	C20	1.203465
O7	C21	1.209344
O8	C27	1.428445
O8	C24	1.309427
N9	C21	1.367344
N9	H29	1.027821
N10	C21	1.380811
N10	C22	1.367109
N10	H32	1.012550
N11	C23	1.328385
N11	C22	1.323647
N12	C22	1.324777
N12	C24	1.324098
N13	C23	1.326681
N13	C24	1.321881
C14	C15	1.393948
C14	C16	1.385507
C15	C20	1.494996
C15	C17	1.386823
C16	C18	1.387602
C16	H28	1.080437
C17	C19	1.387083
C17	H30	1.081940
C18	C19	1.385337
C19	H31	1.081214
C23	C26	1.486717
C25	H34	1.090380
C25	H41	1.090140
C25	H33	1.086297
C26	H35	1.092335
C26	H37	1.088740
C26	H36	1.087035
C27	H38	1.090251
C27	H39	1.089557
C27	H40	1.086441

Solvation input


CPCM Dielectric	-0.04080202Eh
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	-1963.19252125	Eh
Nuclear Repulsion	3096.40317954	Eh
Electronic Energy	-5059.59570079	Eh
One Electron Energy	-8959.94979683	Eh
Two Electron Energy	3900.35409603	Eh
Potential Energy	-3736.25159062	Eh
Kinetic Energy	1773.05906937	Eh
Virial Ratio	2.10723470
Dispersion correction	-0.023798896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-392.04794	391.61279	-0.43515
y	-67.59256	66.57472	-1.01784
z	-6.16064	8.66083	2.50019
μ [Debye]			6.94999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19252125	Eh
Final Single Point Energy	-1963.21632014
CPCM Dielectric	-0.04080202	Eh
Nuclear Repulsion	3096.40317954	Eh
Dispersion correction	-0.023798896	Eh

Report data

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