iodosulfuron_CONF146_gas

Title:	iodosulfuron_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428357
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_CONF146_gas
I	4.901519	0.832099	-0.543605
S	-0.110813	-0.648682	1.746840
O	-0.760479	-1.925295	1.948969
O	0.618315	-0.003546	2.806959
O	-0.430535	-3.646741	-1.123676
O	-1.659064	-1.797443	-0.861907
O	-0.035827	2.177415	0.786616
O	-5.583652	-0.837437	0.619144
N	-1.332731	0.355471	1.219788
N	-2.231744	2.289134	0.285988
N	-4.327729	2.754827	-0.462865
N	-3.872567	0.653466	0.490233
N	-6.034555	1.141461	-0.296154
C	0.985545	-0.790095	0.344151
C	0.714094	-1.665232	-0.706767
C	2.175667	-0.083545	0.405713
C	1.678245	-1.828380	-1.692346
C	3.107425	-0.243800	-0.608439
C	2.867570	-1.118246	-1.654979
C	-0.598252	-2.358511	-0.876339
C	-1.107706	1.631238	0.778562
C	-3.520638	1.873576	0.103383
C	-5.577338	2.333709	-0.641114
C	-5.139940	0.342956	0.266510
C	-1.607809	-4.416490	-1.343459
C	-6.530362	3.292156	-1.269404
C	-4.682277	-1.757254	1.224784
H	2.364585	0.577287	1.239035
H	-2.252168	-0.062886	1.051138
H	1.500771	-2.510632	-2.512530
H	3.596361	-1.256666	-2.441209
H	-2.044372	3.226890	-0.038506
H	-2.181608	-4.042013	-2.191097
H	-2.243697	-4.420624	-0.458302
H	-7.470736	2.804020	-1.507188
H	-6.725175	4.119334	-0.585283
H	-6.096883	3.722430	-2.171067
H	-5.276274	-2.637746	1.452496
H	-3.870453	-2.027761	0.549794
H	-4.260307	-1.361611	2.149539
H	-1.268162	-5.427205	-1.549521

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	2.092973
S2	C14	1.785927
S2	N9	1.667090
S2	O3	1.446604
S2	O4	1.439333
O5	C25	1.423655
O5	C20	1.322438
O6	C20	1.200137
O7	C21	1.203037
O8	C27	1.423144
O8	C24	1.309412
N9	C21	1.368539
N9	H29	1.024124
N10	C21	1.392450
N10	C22	1.366485
N10	H32	1.009847
N11	C23	1.330652
N11	C22	1.322360
N12	C22	1.327470
N12	C24	1.323897
N13	C24	1.324589
N13	C23	1.322687
C14	C15	1.394266
C14	C16	1.385422
C15	C20	1.493868
C15	C17	1.388370
C16	C18	1.386492
C16	H28	1.080192
C17	C19	1.385706
C17	H30	1.081511
C18	C19	1.384714
C19	H31	1.080951
C23	C26	1.490511
C25	H33	1.089940
C25	H34	1.089896
C25	H41	1.085986
C26	H36	1.090962
C26	H37	1.089053
C26	H35	1.085873
C27	H40	1.090763
C27	H39	1.089882
C27	H38	1.086256

Total SCF energy

	Value	Units
Total Energy	-1963.16379007	Eh
Nuclear Repulsion	3096.14922086	Eh
Electronic Energy	-5059.31301093	Eh
One Electron Energy	-8958.79756333	Eh
Two Electron Energy	3899.48455240	Eh
Potential Energy	-3736.27522083	Eh
Kinetic Energy	1773.11143075	Eh
Virial Ratio	2.10718580
Dispersion correction	-0.023620859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-389.80687	389.19746	-0.60942
y	-66.52960	65.63702	-0.89258
z	32.40874	-34.14127	-1.73253
μ [Debye]			5.19034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16379007	Eh
Final Single Point Energy	-1963.18741093
Nuclear Repulsion	3096.14922086	Eh
Dispersion correction	-0.023620859	Eh

Report data

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