iodosulfuron_CONF175_octanol

Title:	iodosulfuron_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428306
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_CONF175_octanol
I	4.496798	-0.715960	-1.988263
S	0.459164	1.366288	1.480684
O	0.120295	1.075320	2.859700
O	1.264310	2.521771	1.159420
O	0.053266	-2.254433	3.188812
O	-1.436444	-1.312811	1.812070
O	-0.161245	1.819778	-1.372066
O	-6.835305	0.618128	-1.426259
N	-1.008003	1.476238	0.708681
N	-2.390067	1.540639	-1.158490
N	-3.585774	1.008154	0.761093
N	-4.615355	1.098240	-1.347188
N	-5.863420	0.507162	0.566767
C	1.234957	-0.073425	0.783565
C	0.864571	-1.348490	1.207966
C	2.271975	0.122000	-0.114129
C	1.566859	-2.436502	0.710772
C	2.940127	-0.986008	-0.614325
C	2.594710	-2.263383	-0.204194
C	-0.307020	-1.608840	2.100872
C	-1.109652	1.627569	-0.645942
C	-3.565398	1.205941	-0.544946
C	-4.761979	0.645550	1.275992
C	-5.730552	0.753070	-0.735442
C	-0.983803	-2.622779	4.102949
C	-4.800692	0.392805	2.739451
C	-6.800383	0.843091	-2.835049
H	2.556601	1.121311	-0.410123
H	-1.862120	1.212067	1.228006
H	1.306262	-3.439536	1.021283
H	3.115129	-3.131940	-0.583210
H	-2.445746	1.664318	-2.161767
H	-1.684805	-3.320474	3.645500
H	-1.523136	-1.746731	4.462447
H	-4.626854	1.323814	3.282095
H	-5.758689	-0.017402	3.046707
H	-4.001882	-0.293819	3.021368
H	-7.813651	0.665352	-3.184336
H	-6.512064	1.867450	-3.069512
H	-6.120316	0.152777	-3.333527
H	-0.484880	-3.106212	4.937550

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	2.093766
S2	C14	1.777809
S2	N9	1.661522
S2	O3	1.449545
S2	O4	1.444511
O5	C25	1.430677
O5	C20	1.315374
O6	C20	1.202763
O7	C21	1.209825
O8	C27	1.427066
O8	C24	1.309930
N9	C21	1.366835
N9	H29	1.033925
N10	C21	1.381928
N10	C22	1.367429
N10	H32	1.012404
N11	C23	1.334189
N11	C22	1.321088
N12	C22	1.325746
N12	C24	1.317968
N13	C24	1.331868
N13	C23	1.317317
C14	C15	1.393949
C14	C16	1.385443
C15	C20	1.495891
C15	C17	1.387148
C16	C18	1.387193
C16	H28	1.080392
C17	C19	1.386943
C17	H30	1.081853
C18	C19	1.385355
C19	H31	1.081148
C23	C26	1.485628
C25	H34	1.089761
C25	H33	1.089698
C25	H41	1.085905
C26	H35	1.091540
C26	H37	1.090425
C26	H36	1.086478
C27	H40	1.089727
C27	H39	1.089684
C27	H38	1.086418

Solvation input


CPCM Dielectric	-0.04186288Eh
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	-1963.19270367	Eh
Nuclear Repulsion	3073.95384257	Eh
Electronic Energy	-5037.14654624	Eh
One Electron Energy	-8915.56205645	Eh
Two Electron Energy	3878.41551021	Eh
Potential Energy	-3736.26282270	Eh
Kinetic Energy	1773.07011904	Eh
Virial Ratio	2.10722790
Dispersion correction	-0.022893457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-360.85714	359.40949	-1.44765
y	44.78857	-47.35690	-2.56834
z	153.93417	-154.62612	-0.69195
μ [Debye]			7.69743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19270367	Eh
Final Single Point Energy	-1963.21559713
CPCM Dielectric	-0.04186288	Eh
Nuclear Repulsion	3073.95384257	Eh
Dispersion correction	-0.022893457	Eh

Report data

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