iodosulfuron_CONF137_octanol

Title:	iodosulfuron_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428322
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_CONF137_octanol
I	4.896990	0.805770	-0.584243
S	-0.092733	-0.689793	1.768976
O	-0.744563	-1.972960	1.945992
O	0.634284	-0.085794	2.861103
O	-0.504675	-3.614560	-0.911607
O	-1.697047	-1.721253	-0.938936
O	-0.016821	2.150971	0.942986
O	-5.508671	-0.909637	0.576509
N	-1.318956	0.322864	1.287924
N	-2.192383	2.263866	0.353919
N	-4.268278	2.693608	-0.476966
N	-3.813416	0.604751	0.497383
N	-5.949926	1.053764	-0.369025
C	0.989921	-0.796772	0.364430
C	0.666465	-1.617587	-0.714305
C	2.192543	-0.111236	0.420549
C	1.581432	-1.737218	-1.749569
C	3.080968	-0.233429	-0.637762
C	2.781066	-1.041595	-1.722451
C	-0.651769	-2.310272	-0.846125
C	-1.095549	1.608023	0.876404
C	-3.467750	1.828246	0.120327
C	-5.503082	2.254538	-0.705964
C	-5.065479	0.272811	0.231117
C	-1.688278	-4.402204	-1.077314
C	-6.431187	3.170929	-1.419093
C	-4.624038	-1.820484	1.230623
H	2.434326	0.498722	1.278755
H	-2.247083	-0.085374	1.114607
H	1.360043	-2.367206	-2.600861
H	3.468329	-1.144095	-2.550742
H	-2.002890	3.210895	0.049623
H	-2.229588	-4.126922	-1.981878
H	-2.345236	-4.304504	-0.212877
H	-7.466862	2.871856	-1.279170
H	-6.296166	4.199013	-1.087793
H	-6.213453	3.145042	-2.489432
H	-4.242063	-1.409954	2.165468
H	-5.220605	-2.701898	1.448364
H	-3.796361	-2.101241	0.580284
H	-1.350573	-5.431275	-1.155812

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	2.093020
S2	C14	1.776607
S2	N9	1.661478
S2	O3	1.450081
S2	O4	1.444337
O5	C25	1.431348
O5	C20	1.314189
O6	C20	1.203397
O7	C21	1.209496
O8	C27	1.428315
O8	C24	1.309159
N9	C21	1.367806
N9	H29	1.028648
N10	C21	1.380640
N10	C22	1.367805
N10	H32	1.012604
N11	C23	1.330400
N11	C22	1.321535
N12	C22	1.326121
N12	C24	1.322401
N13	C23	1.324785
N13	C24	1.323746
C14	C15	1.393567
C14	C16	1.385427
C15	C20	1.494968
C15	C17	1.386812
C16	C18	1.387174
C16	H28	1.080289
C17	C19	1.386993
C17	H30	1.081941
C18	C19	1.385505
C19	H31	1.081158
C23	C26	1.486507
C25	H34	1.090133
C25	H33	1.089510
C25	H41	1.085907
C26	H37	1.092568
C26	H36	1.088553
C26	H35	1.087035
C27	H38	1.090126
C27	H40	1.089410
C27	H39	1.086367

Solvation input


CPCM Dielectric	-0.04070799Eh
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	-1963.19217238	Eh
Nuclear Repulsion	3110.63523281	Eh
Electronic Energy	-5073.82740519	Eh
One Electron Energy	-8988.41568313	Eh
Two Electron Energy	3914.58827793	Eh
Potential Energy	-3736.26030218	Eh
Kinetic Energy	1773.06812980	Eh
Virial Ratio	2.10722884
Dispersion correction	-0.024182091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-388.94505	388.28391	-0.66114
y	-66.49322	65.42942	-1.06379
z	35.85898	-38.30682	-2.44784
μ [Debye]			6.98909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19217238	Eh
Final Single Point Energy	-1963.21635447
CPCM Dielectric	-0.04070799	Eh
Nuclear Repulsion	3110.63523281	Eh
Dispersion correction	-0.024182091	Eh

Report data

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