iodosulfuron_CONF140_gas

Title:	iodosulfuron_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428361
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_CONF140_gas
I	4.852071	0.968134	-0.541430
S	-0.178059	-0.600627	1.646913
O	-0.834225	-1.881089	1.795783
O	0.541623	0.001713	2.738324
O	-0.472825	-3.493588	-1.341261
O	-1.696373	-1.650995	-1.018252
O	-0.083413	2.260545	0.792234
O	-5.642402	-0.721262	0.493746
N	-1.389710	0.427712	1.144997
N	-2.278370	2.403620	0.294851
N	-4.382394	2.922413	-0.394853
N	-3.925647	0.767228	0.428701
N	-6.096693	1.311609	-0.292405
C	0.933442	-0.694414	0.252322
C	0.674526	-1.534820	-0.829695
C	2.121333	0.011866	0.349659
C	1.650501	-1.665932	-1.808462
C	3.063796	-0.112955	-0.659689
C	2.838025	-0.955449	-1.735175
C	-0.637763	-2.216060	-1.042496
C	-1.157654	1.719685	0.759291
C	-3.572179	2.005809	0.107487
C	-5.637458	2.519408	-0.575771
C	-5.197914	0.476113	0.205648
C	-1.650061	-4.244244	-1.620064
C	-6.587598	3.505718	-1.164122
C	-4.734915	-1.683533	1.019464
H	2.299787	0.645793	1.205867
H	-2.311013	0.022042	0.955489
H	1.483184	-2.321565	-2.652079
H	3.575505	-1.066567	-2.517689
H	-2.088821	3.356363	0.019024
H	-1.313058	-5.250078	-1.852257
H	-2.195643	-3.834287	-2.470081
H	-6.371874	3.630966	-2.226729
H	-7.613703	3.166158	-1.057858
H	-6.465169	4.481287	-0.697050
H	-3.932928	-1.905804	0.315820
H	-4.299767	-1.356637	1.964639
H	-5.328110	-2.577302	1.190980
H	-2.311689	-4.273348	-0.754510

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	2.093004
S2	C14	1.785809
S2	N9	1.666583
S2	O3	1.446478
S2	O4	1.439421
O5	C25	1.423763
O5	C20	1.322325
O6	C20	1.200226
O7	C21	1.203166
O8	C27	1.423333
O8	C24	1.309304
N9	C21	1.368142
N9	H29	1.024344
N10	C21	1.392651
N10	C22	1.366492
N10	H32	1.009816
N11	C23	1.330537
N11	C22	1.322481
N12	C22	1.327479
N12	C24	1.324071
N13	C24	1.324354
N13	C23	1.322865
C14	C15	1.394303
C14	C16	1.385421
C15	C20	1.493812
C15	C17	1.388417
C16	C18	1.386579
C16	H28	1.080186
C17	C19	1.385774
C17	H30	1.081452
C18	C19	1.384716
C19	H31	1.080996
C23	C26	1.490547
C25	H34	1.090070
C25	H41	1.089854
C25	H33	1.085904
C26	H35	1.091493
C26	H37	1.088522
C26	H36	1.086041
C27	H39	1.090674
C27	H38	1.089818
C27	H40	1.086334

Total SCF energy

	Value	Units
Total Energy	-1963.16383355	Eh
Nuclear Repulsion	3094.67679088	Eh
Electronic Energy	-5057.84062442	Eh
One Electron Energy	-8955.85183267	Eh
Two Electron Energy	3898.01120825	Eh
Potential Energy	-3736.27481075	Eh
Kinetic Energy	1773.11097720	Eh
Virial Ratio	2.10718610
Dispersion correction	-0.023598175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-389.89342	389.30679	-0.58662
y	-67.29464	66.46124	-0.83341
z	27.31318	-29.12420	-1.81102
μ [Debye]			5.28210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16383355	Eh
Final Single Point Energy	-1963.18743172
Nuclear Repulsion	3094.67679088	Eh
Dispersion correction	-0.023598175	Eh

Report data

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