iodosulfuron_CONF147_gas

Title:	iodosulfuron_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428356
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_CONF147_gas
I	4.925248	0.853956	0.219014
S	-0.219946	-0.711558	-1.685667
O	0.438237	-0.107839	-2.814514
O	-0.879025	-1.994402	-1.797583
O	-0.343619	-3.604337	1.304148
O	-1.594395	-1.767364	1.058967
O	-0.091028	2.149854	-0.838875
O	-5.618273	-0.847474	-0.248492
N	-1.407113	0.312246	-1.119297
N	-2.258621	2.288168	-0.231489
N	-4.326468	2.803102	0.563275
N	-3.905607	0.646721	-0.276701
N	-6.038591	1.186775	0.553811
C	0.964402	-0.800392	-0.352389
C	0.763604	-1.636687	0.744741
C	2.146218	-0.096078	-0.516238
C	1.789612	-1.763208	1.671691
C	3.141663	-0.218529	0.441274
C	2.971987	-1.054205	1.532305
C	-0.532397	-2.325804	1.023452
C	-1.160772	1.606236	-0.750151
C	-3.539954	1.886961	0.022754
C	-5.569227	2.397048	0.809781
C	-5.164059	0.352662	0.012133
C	-1.500515	-4.368097	1.628481
C	-6.491673	3.381315	1.444442
C	-4.735650	-1.807593	-0.818650
H	2.279190	0.534112	-1.383400
H	-2.317166	-0.096103	-0.887010
H	1.666784	-2.415032	2.525773
H	3.750569	-1.163147	2.274373
H	-2.058268	3.242013	0.032518
H	-1.142518	-5.367326	1.856924
H	-2.188535	-4.412894	0.784931
H	-6.249676	3.474603	2.505112
H	-6.367425	4.367079	1.000132
H	-7.524653	3.057267	1.356193
H	-4.350988	-1.480772	-1.785425
H	-3.897749	-2.025824	-0.156826
H	-5.333542	-2.703640	-0.958324
H	-2.024032	-3.959125	2.492116

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	2.093036
S2	C14	1.785554
S2	N9	1.666828
S2	O4	1.446582
S2	O3	1.439436
O5	C25	1.423703
O5	C20	1.322526
O6	C20	1.200398
O7	C21	1.203223
O8	C27	1.423352
O8	C24	1.309413
N9	C21	1.367978
N9	H29	1.024159
N10	C21	1.392593
N10	C22	1.366536
N10	H32	1.009783
N11	C23	1.330449
N11	C22	1.322906
N12	C22	1.327242
N12	C24	1.324235
N13	C24	1.324374
N13	C23	1.323096
C14	C15	1.394060
C14	C16	1.385494
C15	C20	1.494048
C15	C17	1.388501
C16	C18	1.386627
C16	H28	1.080181
C17	C19	1.385686
C17	H30	1.081396
C18	C19	1.384736
C19	H31	1.081075
C23	C26	1.490799
C25	H41	1.089584
C25	H34	1.089475
C25	H33	1.085729
C26	H35	1.091919
C26	H36	1.088384
C26	H37	1.086206
C27	H38	1.090610
C27	H39	1.089823
C27	H40	1.086225

Total SCF energy

	Value	Units
Total Energy	-1963.16374083	Eh
Nuclear Repulsion	3094.08930198	Eh
Electronic Energy	-5057.25304281	Eh
One Electron Energy	-8954.67634857	Eh
Two Electron Energy	3897.42330575	Eh
Potential Energy	-3736.27093648	Eh
Kinetic Energy	1773.10719565	Eh
Virial Ratio	2.10718841
Dispersion correction	-0.023592861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-391.30974	390.82371	-0.48603
y	-67.36830	66.53149	-0.83682
z	-6.15948	7.98539	1.82591
μ [Debye]			5.25264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16374083	Eh
Final Single Point Energy	-1963.18733369
Nuclear Repulsion	3094.08930198	Eh
Dispersion correction	-0.023592861	Eh

Report data

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