iodosulfuron_CONF153_gas

Title:	iodosulfuron_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428350
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_CONF153_gas
I	4.867910	0.898187	-0.573781
S	-0.141278	-0.617808	1.698735
O	-0.793899	-1.893600	1.895480
O	0.579979	0.026145	2.765118
O	-0.430381	-3.629464	-1.163849
O	-1.662120	-1.779734	-0.921297
O	-0.058153	2.212962	0.748098
O	-5.615877	-0.784375	0.567360
N	-1.357372	0.388533	1.163480
N	-2.255811	2.336245	0.259155
N	-4.365772	2.836115	-0.424869
N	-3.900315	0.702817	0.450440
N	-6.077741	1.227586	-0.265912
C	0.965561	-0.759498	0.305086
C	0.708137	-1.644653	-0.740960
C	2.148740	-0.041691	0.368708
C	1.681390	-1.809379	-1.717177
C	3.087830	-0.200549	-0.639120
C	2.863976	-1.087964	-1.678134
C	-0.601164	-2.340928	-0.921542
C	-1.131238	1.668939	0.737476
C	-3.550491	1.932018	0.094198
C	-5.621327	2.428619	-0.584283
C	-5.175097	0.405869	0.245317
C	-1.604093	-4.398085	-1.406343
C	-6.579895	3.392728	-1.195009
C	-4.704064	-1.731622	1.112234
H	2.326275	0.627683	1.197683
H	-2.277140	-0.027401	0.991299
H	1.515812	-2.500291	-2.532514
H	3.599563	-1.226829	-2.457995
H	-2.069061	3.281044	-0.044579
H	-2.270498	-4.381147	-0.544155
H	-1.262926	-5.414222	-1.580485
H	-7.601044	3.156031	-0.908736
H	-6.334408	4.414307	-0.914681
H	-6.513892	3.327076	-2.282977
H	-5.295179	-2.621201	1.310511
H	-3.905965	-1.971430	0.409968
H	-4.263719	-1.379707	2.046040
H	-2.145882	-4.037666	-2.280913

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	2.092887
S2	C14	1.785336
S2	N9	1.666765
S2	O3	1.446467
S2	O4	1.439465
O5	C25	1.423791
O5	C20	1.322197
O6	C20	1.200236
O7	C21	1.203156
O8	C27	1.423224
O8	C24	1.309458
N9	C21	1.368231
N9	H29	1.024022
N10	C21	1.392391
N10	C22	1.366311
N10	H32	1.009839
N11	C23	1.329618
N11	C22	1.323444
N12	C22	1.326733
N12	C24	1.324886
N13	C23	1.323690
N13	C24	1.323382
C14	C15	1.394266
C14	C16	1.385355
C15	C20	1.493880
C15	C17	1.388292
C16	C18	1.386666
C16	H28	1.080176
C17	C19	1.385812
C17	H30	1.081457
C18	C19	1.384618
C19	H31	1.080997
C23	C26	1.490418
C25	H41	1.090096
C25	H33	1.089840
C25	H34	1.085935
C26	H37	1.091944
C26	H36	1.087415
C26	H35	1.086611
C27	H40	1.090753
C27	H39	1.089792
C27	H38	1.086316

Total SCF energy

	Value	Units
Total Energy	-1963.16384017	Eh
Nuclear Repulsion	3093.48007980	Eh
Electronic Energy	-5056.64391997	Eh
One Electron Energy	-8953.45608681	Eh
Two Electron Energy	3896.81216683	Eh
Potential Energy	-3736.27621837	Eh
Kinetic Energy	1773.11237820	Eh
Virial Ratio	2.10718523
Dispersion correction	-0.023567557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-389.15638	388.56762	-0.58876
y	-67.97239	67.06461	-0.90777
z	32.24064	-34.01478	-1.77414
μ [Debye]			5.28197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16384017	Eh
Final Single Point Energy	-1963.18740773
Nuclear Repulsion	3093.4800798	Eh
Dispersion correction	-0.023567557	Eh

Report data

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