iodosulfuron_CONF175_gas

Title:	iodosulfuron_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428329
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_gas
I	4.421920	-0.754028	-2.050899
S	0.459905	1.384544	1.466584
O	0.120933	1.113896	2.845336
O	1.269336	2.516896	1.100346
O	0.115327	-2.303386	3.232979
O	-1.396202	-1.275823	1.944098
O	-0.191321	1.802406	-1.421485
O	-6.864411	0.665586	-1.467539
N	-1.009547	1.469642	0.682304
N	-2.417857	1.561256	-1.170339
N	-3.613101	0.987299	0.736551
N	-4.643696	1.132288	-1.371193
N	-5.893476	0.485257	0.525110
C	1.221586	-0.079365	0.787667
C	0.885319	-1.347543	1.257928
C	2.230207	0.103430	-0.144354
C	1.601664	-2.436318	0.780976
C	2.908231	-1.006083	-0.626077
C	2.603434	-2.275246	-0.163373
C	-0.266017	-1.602845	2.178774
C	-1.115686	1.625315	-0.672173
C	-3.591654	1.217167	-0.564140
C	-4.791034	0.605289	1.234157
C	-5.760220	0.772125	-0.767679
C	-0.893282	-2.628771	4.183853
C	-4.832054	0.299669	2.690638
C	-6.813341	0.942284	-2.859056
H	2.476773	1.100565	-0.479169
H	-1.849663	1.184384	1.203495
H	1.373535	-3.430943	1.139572
H	3.138914	-3.141318	-0.526353
H	-2.474683	1.696356	-2.169102
H	-1.687550	-3.228395	3.738766
H	-1.327370	-1.727560	4.616427
H	-4.644155	1.207046	3.266492
H	-5.798455	-0.106013	2.974166
H	-4.039731	-0.405506	2.941260
H	-7.826307	0.796727	-3.223286
H	-6.497884	1.967165	-3.055178
H	-6.136867	0.263942	-3.379446
H	-0.395345	-3.201345	4.960830

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	2.094016
S2	C14	1.784409
S2	N9	1.667821
S2	O3	1.445375
S2	O4	1.439281
O5	C25	1.423843
O5	C20	1.321941
O6	C20	1.199723
O7	C21	1.203030
O8	C27	1.419679
O8	C24	1.311637
N9	C21	1.367519
N9	H29	1.028984
N10	C21	1.395680
N10	C22	1.365164
N10	H32	1.009460
N11	C23	1.334567
N11	C22	1.321021
N12	C22	1.328658
N12	C24	1.319308
N13	C24	1.330922
N13	C23	1.316257
C14	C15	1.393735
C14	C16	1.385422
C15	C20	1.496232
C15	C17	1.387827
C16	C18	1.386648
C16	H28	1.080358
C17	C19	1.386103
C17	H30	1.081625
C18	C19	1.384836
C19	H31	1.081006
C23	C26	1.488766
C25	H33	1.090189
C25	H34	1.089832
C25	H41	1.086037
C26	H35	1.090984
C26	H37	1.089889
C26	H36	1.085770
C27	H40	1.090216
C27	H39	1.090118
C27	H38	1.086255

Total SCF energy

	Value	Units
Total Energy	-1963.16347059	Eh
Nuclear Repulsion	3067.01707848	Eh
Electronic Energy	-5030.18054908	Eh
One Electron Energy	-8900.89055795	Eh
Two Electron Energy	3870.71000888	Eh
Potential Energy	-3736.27963867	Eh
Kinetic Energy	1773.11616807	Eh
Virial Ratio	2.10718266
Dispersion correction	-0.022659873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-356.49100	355.27141	-1.21960
y	47.09884	-48.89564	-1.79680
z	157.54577	-157.88187	-0.33610
μ [Debye]			5.58551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16347059	Eh
Final Single Point Energy	-1963.18613047
Nuclear Repulsion	3067.01707848	Eh
Dispersion correction	-0.022659873	Eh

Report data

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