iodosulfuron_CONF138_octanol

Title:	iodosulfuron_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428321
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_CONF138_octanol
I	4.891408	0.810677	-0.588916
S	-0.086012	-0.701399	1.778391
O	-0.738301	-1.985596	1.945651
O	0.651587	-0.112486	2.871667
O	-0.531345	-3.580435	-0.971655
O	-1.717104	-1.683423	-0.921885
O	-0.010282	2.146612	0.977356
O	-5.499625	-0.915467	0.584455
N	-1.314448	0.319562	1.320629
N	-2.183185	2.258882	0.378344
N	-4.243914	2.674022	-0.497228
N	-3.805694	0.601012	0.517559
N	-5.923719	1.031540	-0.401791
C	0.984987	-0.792583	0.363104
C	0.649989	-1.594972	-0.726145
C	2.191359	-0.113613	0.421026
C	1.557347	-1.702454	-1.769539
C	3.071682	-0.222937	-0.645532
C	2.760015	-1.012402	-1.740570
C	-0.672775	-2.278068	-0.862070
C	-1.088710	1.603603	0.906525
C	-3.454309	1.819078	0.128830
C	-5.473089	2.228940	-0.745125
C	-5.051145	0.262512	0.230765
C	-1.720093	-4.357415	-1.149392
C	-6.406034	3.154984	-1.439420
C	-4.628653	-1.813699	1.273328
H	2.442401	0.481367	1.287023
H	-2.242141	-0.087869	1.143036
H	1.326910	-2.317346	-2.629313
H	3.440793	-1.104782	-2.575351
H	-1.990918	3.203814	0.069297
H	-1.388192	-5.385429	-1.259166
H	-2.266681	-4.054405	-2.041726
H	-7.254592	2.619659	-1.857672
H	-6.786152	3.890600	-0.726979
H	-5.893618	3.705191	-2.226902
H	-5.229887	-2.690732	1.495865
H	-3.788124	-2.107226	0.645447
H	-4.265275	-1.385284	2.207507
H	-2.370131	-4.280513	-0.277802

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	2.093553
S2	C14	1.777186
S2	N9	1.661614
S2	O3	1.450041
S2	O4	1.444342
O5	C25	1.431227
O5	C20	1.314599
O6	C20	1.203247
O7	C21	1.209497
O8	C27	1.428271
O8	C24	1.309147
N9	C21	1.367919
N9	H29	1.028666
N10	C21	1.380667
N10	C22	1.368006
N10	H32	1.012607
N11	C23	1.330572
N11	C22	1.321497
N12	C22	1.325996
N12	C24	1.322112
N13	C23	1.324656
N13	C24	1.323978
C14	C15	1.393741
C14	C16	1.385528
C15	C20	1.494925
C15	C17	1.386911
C16	C18	1.387251
C16	H28	1.080266
C17	C19	1.386875
C17	H30	1.081852
C18	C19	1.385460
C19	H31	1.081135
C23	C26	1.486603
C25	H41	1.090015
C25	H34	1.089419
C25	H33	1.085828
C26	H36	1.092334
C26	H37	1.088773
C26	H35	1.086995
C27	H40	1.090080
C27	H39	1.089441
C27	H38	1.086366

Solvation input


CPCM Dielectric	-0.04055372Eh
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	-1963.19200992	Eh
Nuclear Repulsion	3113.15508349	Eh
Electronic Energy	-5076.34709341	Eh
One Electron Energy	-8993.45757013	Eh
Two Electron Energy	3917.11047672	Eh
Potential Energy	-3736.26002465	Eh
Kinetic Energy	1773.06801473	Eh
Virial Ratio	2.10722882
Dispersion correction	-0.024222905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-388.68067	387.97011	-0.71056
y	-66.45396	65.45121	-1.00275
z	36.01921	-38.44327	-2.42406
μ [Debye]			6.90811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19200992	Eh
Final Single Point Energy	-1963.21623282
CPCM Dielectric	-0.04055372	Eh
Nuclear Repulsion	3113.15508349	Eh
Dispersion correction	-0.024222905	Eh

Report data

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