iodosulfuron_CONF182_water

Title:	iodosulfuron_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428293
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_CONF182_water
I	5.051848	0.824718	-0.044043
S	-0.194536	-0.836693	1.427067
O	-0.824872	-2.144438	1.405294
O	0.410324	-0.349223	2.647412
O	-1.399838	-1.429529	-1.486909
O	-0.357729	-3.383347	-1.799702
O	-0.096869	2.018848	0.647201
O	-5.661658	-0.915534	0.530528
N	-1.409490	0.197977	0.968318
N	-2.270682	2.148711	0.046764
N	-4.356418	2.590805	-0.756711
N	-3.928227	0.543406	0.316045
N	-6.076042	1.001554	-0.518254
C	1.036506	-0.783719	0.145705
C	0.883515	-1.510655	-1.034806
C	2.220951	-0.126364	0.440362
C	1.956438	-1.572627	-1.912357
C	3.266355	-0.181211	-0.469151
C	3.141732	-0.906968	-1.642492
C	-0.355451	-2.230038	-1.454301
C	-1.181375	1.484383	0.571864
C	-3.561910	1.735160	-0.136168
C	-5.606827	2.172469	-0.931586
C	-5.197484	0.234106	0.103223
C	-2.635950	-1.981083	-1.953769
C	-6.535798	3.063200	-1.670224
C	-4.811412	-1.773937	1.292190
H	2.331707	0.409925	1.370952
H	-2.353399	-0.188114	0.839838
H	1.869855	-2.137180	-2.830608
H	3.954000	-0.968264	-2.352660
H	-2.067046	3.084856	-0.280888
H	-2.985878	-2.781292	-1.302779
H	-2.536501	-2.361180	-2.969242
H	-7.554933	2.959236	-1.305492
H	-6.226034	4.102906	-1.607103
H	-6.535842	2.778974	-2.725186
H	-4.440426	-1.276815	2.187400
H	-5.429617	-2.617737	1.581847
H	-3.974420	-2.142290	0.699170
H	-3.347854	-1.161911	-1.952934

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	2.092987
S2	C14	1.777684
S2	N9	1.660454
S2	O3	1.451893
S2	O4	1.446625
O5	C25	1.431832
O5	C20	1.316291
O6	C20	1.203922
O7	C21	1.211397
O8	C27	1.428252
O8	C24	1.311381
N9	C21	1.365303
N9	H29	1.027880
N10	C21	1.379729
N10	C22	1.368122
N10	H32	1.012517
N11	C23	1.330079
N11	C22	1.322288
N12	C22	1.326259
N12	C24	1.323621
N13	C23	1.327422
N13	C24	1.321769
C14	C15	1.394793
C14	C16	1.386307
C15	C20	1.492824
C15	C17	1.387480
C16	C18	1.386756
C16	H28	1.079755
C17	C19	1.385948
C17	H30	1.081389
C18	C19	1.385274
C19	H31	1.080683
C23	C26	1.483905
C25	H33	1.089299
C25	H34	1.088829
C25	H41	1.085288
C26	H37	1.092579
C26	H35	1.087416
C26	H36	1.086704
C27	H40	1.089914
C27	H38	1.089111
C27	H39	1.085393

Solvation input


CPCM Dielectric	-0.05224773Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
I	1.9800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1963.18974311	Eh
Nuclear Repulsion	3126.43325125	Eh
Electronic Energy	-5089.62299435	Eh
One Electron Energy	-9018.77006545	Eh
Two Electron Energy	3929.14707109	Eh
Potential Energy	-3736.25430107	Eh
Kinetic Energy	1773.06455796	Eh
Virial Ratio	2.10722970
Dispersion correction	-0.025508460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-402.78426	401.30078	-1.48348
y	-57.51723	58.70063	1.18340
z	-11.78855	9.53915	-2.24940
μ [Debye]			7.48037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.18974311	Eh
Final Single Point Energy	-1963.21525157
CPCM Dielectric	-0.05224773	Eh
Nuclear Repulsion	3126.43325125	Eh
Dispersion correction	-0.025508460	Eh

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