iodosulfuron_CONF148_gas

Title:	iodosulfuron_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428355
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_CONF148_gas
I	4.889902	0.927194	0.282037
S	-0.240795	-0.634402	-1.660378
O	0.421988	-0.020946	-2.781325
O	-0.899921	-1.915858	-1.786482
O	-0.374729	-3.555830	1.304906
O	-1.623364	-1.716607	1.068425
O	-0.114305	2.220166	-0.786196
O	-5.643585	-0.783251	-0.240150
N	-1.429581	0.385406	-1.090485
N	-2.283422	2.351715	-0.183685
N	-4.351405	2.856869	0.616079
N	-3.930213	0.710714	-0.249355
N	-6.063465	1.240739	0.586507
C	0.938267	-0.735108	-0.323293
C	0.735079	-1.584071	0.763889
C	2.118914	-0.026111	-0.474670
C	1.757882	-1.718698	1.693039
C	3.111357	-0.157831	0.484624
C	2.939201	-1.005555	1.565788
C	-0.561700	-2.275306	1.033084
C	-1.184019	1.675315	-0.706269
C	-3.564952	1.947558	0.064475
C	-5.594527	2.448175	0.855901
C	-5.189024	0.413478	0.034701
C	-1.532779	-4.319889	1.625003
C	-6.531080	3.440072	1.456482
C	-4.759993	-1.739026	-0.815842
H	2.254073	0.613440	-1.334579
H	-2.339807	-0.025568	-0.863316
H	1.633874	-2.380803	2.539092
H	3.715302	-1.121456	2.309246
H	-2.083256	3.302773	0.090461
H	-1.177472	-5.324843	1.833065
H	-2.228916	-4.346739	0.786728
H	-7.410438	2.947069	1.860746
H	-6.033059	4.017846	2.232663
H	-6.854626	4.145612	0.688977
H	-5.357701	-2.634238	-0.962477
H	-4.374157	-1.405184	-1.779939
H	-3.922872	-1.961821	-0.154531
H	-2.046698	-3.923322	2.500807

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	2.093214
S2	C14	1.785532
S2	N9	1.666733
S2	O4	1.446540
S2	O3	1.439490
O5	C25	1.423843
O5	C20	1.322342
O6	C20	1.200218
O7	C21	1.203137
O8	C27	1.423258
O8	C24	1.309324
N9	C21	1.368133
N9	H29	1.024215
N10	C21	1.392587
N10	C22	1.366472
N10	H32	1.009819
N11	C23	1.330375
N11	C22	1.322733
N12	C22	1.327286
N12	C24	1.324252
N13	C24	1.324197
N13	C23	1.323018
C14	C15	1.394270
C14	C16	1.385467
C15	C20	1.493957
C15	C17	1.388370
C16	C18	1.386556
C16	H28	1.080156
C17	C19	1.385742
C17	H30	1.081465
C18	C19	1.384626
C19	H31	1.080970
C23	C26	1.490533
C25	H41	1.090143
C25	H34	1.089969
C25	H33	1.086032
C26	H37	1.091573
C26	H36	1.088258
C26	H35	1.086164
C27	H39	1.090781
C27	H40	1.089836
C27	H38	1.086352

Total SCF energy

	Value	Units
Total Energy	-1963.16376553	Eh
Nuclear Repulsion	3094.22238573	Eh
Electronic Energy	-5057.38615125	Eh
One Electron Energy	-8954.94664404	Eh
Two Electron Energy	3897.56049279	Eh
Potential Energy	-3736.27339883	Eh
Kinetic Energy	1773.10963331	Eh
Virial Ratio	2.10718690
Dispersion correction	-0.023592438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-390.87934	390.37549	-0.50385
y	-68.01133	67.17075	-0.84058
z	-8.56781	10.35250	1.78469
μ [Debye]			5.17526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16376553	Eh
Final Single Point Energy	-1963.18735796
Nuclear Repulsion	3094.22238573	Eh
Dispersion correction	-0.023592438	Eh

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