iodosulfuron_CONF176_gas

Title:	iodosulfuron_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428328
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_CONF176_gas
I	4.784592	1.013560	0.607175
S	0.002789	-0.870565	-1.893975
O	0.720095	-0.203986	-2.948266
O	-0.556472	-2.190870	-2.077314
O	-0.205533	-3.871255	0.865710
O	-1.567934	-2.103092	0.722042
O	-0.139140	2.017196	-1.131586
O	-6.470151	2.466395	1.223734
N	-1.290538	0.067407	-1.413645
N	-2.321007	1.977467	-0.568315
N	-3.772451	0.165819	-0.496865
N	-4.391348	2.278074	0.328086
N	-5.884078	0.454276	0.479964
C	1.053781	-0.912128	-0.452620
C	0.791130	-1.787635	0.599021
C	2.188682	-0.117663	-0.467953
C	1.708540	-1.860937	1.637863
C	3.072981	-0.191070	0.597419
C	2.841614	-1.062690	1.648497
C	-0.469894	-2.586047	0.706127
C	-1.157532	1.381379	-1.057465
C	-3.533288	1.440149	-0.243627
C	-4.963052	-0.286809	-0.098914
C	-5.544736	1.728892	0.657930
C	-1.323785	-4.744083	0.989318
C	-5.240037	-1.730156	-0.336932
C	-6.190204	3.836791	1.467057
H	2.371306	0.540923	-1.304701
H	-2.171625	-0.410143	-1.180229
H	1.538584	-2.542406	2.460558
H	3.534742	-1.131273	2.475263
H	-2.204580	2.950051	-0.324280
H	-1.940787	-4.716610	0.091400
H	-1.939420	-4.490731	1.852578
H	-6.184980	-2.022959	0.110481
H	-5.275554	-1.929888	-1.408830
H	-4.428237	-2.332023	0.071442
H	-5.986059	4.377489	0.542750
H	-7.084678	4.239078	1.934087
H	-5.340290	3.960825	2.138473
H	-0.910421	-5.740356	1.115590

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	2.093046
S2	C14	1.784325
S2	N9	1.668293
S2	O4	1.445542
S2	O3	1.438883
O5	C25	1.423937
O5	C20	1.321784
O6	C20	1.199663
O7	C21	1.202863
O8	C27	1.419705
O8	C24	1.311655
N9	C21	1.367873
N9	H29	1.029005
N10	C21	1.395802
N10	C22	1.365195
N10	H32	1.009469
N11	C23	1.334454
N11	C22	1.321077
N12	C22	1.328624
N12	C24	1.319357
N13	C24	1.330966
N13	C23	1.316281
C14	C15	1.393358
C14	C16	1.385428
C15	C20	1.496367
C15	C17	1.387879
C16	C18	1.386503
C16	H28	1.080386
C17	C19	1.386062
C17	H30	1.081717
C18	C19	1.384925
C19	H31	1.081051
C23	C26	1.488833
C25	H34	1.090143
C25	H33	1.089818
C25	H41	1.085990
C26	H36	1.090926
C26	H37	1.089969
C26	H35	1.085739
C27	H40	1.090201
C27	H38	1.090125
C27	H39	1.086294

Total SCF energy

	Value	Units
Total Energy	-1963.16361475	Eh
Nuclear Repulsion	3067.97263265	Eh
Electronic Energy	-5031.13624739	Eh
One Electron Energy	-8902.78988930	Eh
Two Electron Energy	3871.65364191	Eh
Potential Energy	-3736.28022715	Eh
Kinetic Energy	1773.11661240	Eh
Virial Ratio	2.10718246
Dispersion correction	-0.022700411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-382.22259	381.32563	-0.89697
y	-80.38134	80.14881	-0.23254
z	-34.15579	36.13240	1.97662
μ [Debye]			5.54883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16361475	Eh
Final Single Point Energy	-1963.18631516
Nuclear Repulsion	3067.97263265	Eh
Dispersion correction	-0.022700411	Eh

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