iodosulfuron_CONF177_octanol

Title:	iodosulfuron_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428304
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_CONF177_octanol
I	4.844143	0.974044	0.508417
S	-0.000593	-0.937505	-1.857541
O	0.693974	-0.328790	-2.968339
O	-0.558601	-2.269279	-1.987434
O	-0.243698	-3.801370	0.861208
O	-1.566734	-1.997099	0.888348
O	-0.126524	1.950904	-1.226535
O	-6.443231	2.433598	1.193255
N	-1.292374	0.008518	-1.419100
N	-2.295289	1.939213	-0.604641
N	-3.744460	0.125800	-0.505545
N	-4.364199	2.244409	0.294922
N	-5.855076	0.422293	0.460700
C	1.070830	-0.922606	-0.441872
C	0.785666	-1.727969	0.658821
C	2.223358	-0.156371	-0.504356
C	1.689763	-1.750090	1.710028
C	3.101831	-0.184427	0.568752
C	2.840491	-0.976099	1.675248
C	-0.483285	-2.510243	0.793726
C	-1.157660	1.331893	-1.100700
C	-3.507810	1.403687	-0.268153
C	-4.935446	-0.327993	-0.110549
C	-5.516016	1.698953	0.630911
C	-1.370960	-4.667987	1.024805
C	-5.213953	-1.767857	-0.347041
C	-6.175792	3.813902	1.438830
H	2.435344	0.441086	-1.379191
H	-2.187210	-0.452515	-1.181147
H	1.498436	-2.365750	2.578773
H	3.521015	-1.005744	2.514779
H	-2.179182	2.920535	-0.384552
H	-0.969137	-5.676551	1.040668
H	-2.065247	-4.570044	0.190825
H	-6.148116	-2.073474	0.115818
H	-5.272082	-1.963657	-1.419301
H	-4.397109	-2.374954	0.043304
H	-7.073260	4.205966	1.909011
H	-5.329392	3.942967	2.112852
H	-5.986900	4.356248	0.512784
H	-1.892737	-4.469974	1.960572

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	2.093167
S2	C14	1.775468
S2	N9	1.660087
S2	O4	1.449782
S2	O3	1.444586
O5	C25	1.431261
O5	C20	1.314901
O6	C20	1.202552
O7	C21	1.209236
O8	C27	1.427260
O8	C24	1.309833
N9	C21	1.367789
N9	H29	1.034362
N10	C21	1.381706
N10	C22	1.367560
N10	H32	1.012380
N11	C23	1.334315
N11	C22	1.321118
N12	C22	1.325620
N12	C24	1.317988
N13	C24	1.331839
N13	C23	1.317184
C14	C15	1.393360
C14	C16	1.385403
C15	C20	1.496793
C15	C17	1.386693
C16	C18	1.387106
C16	H28	1.080384
C17	C19	1.387244
C17	H30	1.081832
C18	C19	1.385416
C19	H31	1.081112
C23	C26	1.485498
C25	H34	1.089564
C25	H41	1.089550
C25	H33	1.085778
C26	H36	1.091539
C26	H37	1.090032
C26	H35	1.086416
C27	H40	1.089670
C27	H39	1.089659
C27	H38	1.086385

Solvation input


CPCM Dielectric	-0.04186398Eh
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	-1963.19283352	Eh
Nuclear Repulsion	3075.43076876	Eh
Electronic Energy	-5038.62360228	Eh
One Electron Energy	-8918.47553612	Eh
Two Electron Energy	3879.85193384	Eh
Potential Energy	-3736.26918980	Eh
Kinetic Energy	1773.07635628	Eh
Virial Ratio	2.10722408
Dispersion correction	-0.022988967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-385.40337	384.44381	-0.95956
y	-78.54153	78.42941	-0.11213
z	-28.13084	30.92177	2.79092
μ [Debye]			7.50695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19283352	Eh
Final Single Point Energy	-1963.21582249
CPCM Dielectric	-0.04186398	Eh
Nuclear Repulsion	3075.43076876	Eh
Dispersion correction	-0.022988967	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License