iodosulfuron_CONF162_gas

Title:	iodosulfuron_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428342
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_CONF162_gas
I	4.338848	-0.984343	-2.064507
S	0.339518	1.545383	1.136452
O	0.013940	1.466950	2.542546
O	1.121267	2.630745	0.605624
O	0.092466	-1.846563	3.421630
O	-1.450383	-1.064066	2.004045
O	-0.335592	1.519914	-1.774565
O	-6.987921	0.273757	-1.600161
N	-1.136558	1.487305	0.361532
N	-2.555446	1.274565	-1.473632
N	-3.730005	0.967857	0.506267
N	-4.774452	0.783690	-1.591695
N	-6.002881	0.404459	0.389126
C	1.131326	0.016603	0.667221
C	0.829678	-1.177137	1.319982
C	2.131423	0.086576	-0.288906
C	1.572263	-2.305739	1.001813
C	2.836134	-1.064020	-0.608543
C	2.566037	-2.259252	0.036676
C	-0.311056	-1.322179	2.277210
C	-1.252800	1.438140	-1.000414
C	-3.719738	1.003901	-0.814304
C	-4.898518	0.644550	1.063854
C	-5.881585	0.499334	-0.932823
C	-0.903883	-2.049470	4.418515
C	-4.925832	0.555563	2.549769
C	-6.950366	0.341463	-3.017717
H	2.350992	1.029837	-0.767600
H	-1.967570	1.265889	0.926270
H	1.371542	-3.242636	1.503730
H	3.123336	-3.155065	-0.198957
H	-2.619834	1.259516	-2.480930
H	-0.388586	-2.486142	5.268867
H	-1.684744	-2.728247	4.075170
H	-4.752540	1.541030	2.984479
H	-5.882416	0.177884	2.897900
H	-4.118266	-0.090266	2.894212
H	-6.655964	1.331291	-3.366895
H	-6.264602	-0.394604	-3.437776
H	-7.962618	0.125266	-3.347303
H	-1.358527	-1.104113	4.713925

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	2.093879
S2	C14	1.784462
S2	N9	1.668135
S2	O3	1.445425
S2	O4	1.439069
O5	C25	1.423960
O5	C20	1.321933
O6	C20	1.199711
O7	C21	1.203024
O8	C27	1.419669
O8	C24	1.311566
N9	C21	1.367782
N9	H29	1.028851
N10	C21	1.395557
N10	C22	1.365118
N10	H32	1.009466
N11	C23	1.334486
N11	C22	1.321103
N12	C22	1.328628
N12	C24	1.319361
N13	C24	1.330888
N13	C23	1.316252
C14	C15	1.393594
C14	C16	1.385377
C15	C20	1.496194
C15	C17	1.387950
C16	C18	1.386599
C16	H28	1.080324
C17	C19	1.386087
C17	H30	1.081659
C18	C19	1.384861
C19	H31	1.081012
C23	C26	1.488828
C25	H34	1.090123
C25	H41	1.089802
C25	H33	1.085961
C26	H35	1.090939
C26	H37	1.089908
C26	H36	1.085767
C27	H39	1.090191
C27	H38	1.090118
C27	H40	1.086288

Total SCF energy

	Value	Units
Total Energy	-1963.16346797	Eh
Nuclear Repulsion	3066.41668541	Eh
Electronic Energy	-5029.58015338	Eh
One Electron Energy	-8899.69277847	Eh
Two Electron Energy	3870.11262509	Eh
Potential Energy	-3736.27930004	Eh
Kinetic Energy	1773.11583207	Eh
Virial Ratio	2.10718287
Dispersion correction	-0.022645518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-357.11743	355.93499	-1.18245
y	61.57167	-63.41077	-1.83910
z	151.89261	-151.95698	-0.06436
μ [Debye]			5.55987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16346797	Eh
Final Single Point Energy	-1963.18611348
Nuclear Repulsion	3066.41668541	Eh
Dispersion correction	-0.022645518	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License