iodosulfuron_CONF173_gas

Title:	iodosulfuron_CONF173_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428331
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_CONF173_gas
I	4.400539	-0.796790	-2.058715
S	0.441593	1.430078	1.406508
O	0.107460	1.200082	2.793781
O	1.248709	2.551850	1.005278
O	0.092665	-2.227906	3.263822
O	-1.408213	-1.214211	1.952258
O	-0.213831	1.723521	-1.490819
O	-6.883265	0.564884	-1.484677
N	-1.032068	1.491612	0.625733
N	-2.440301	1.490727	-1.229583
N	-3.634603	1.005838	0.702612
N	-4.664429	1.044083	-1.409948
N	-5.912634	0.483771	0.514885
C	1.204360	-0.051753	0.767153
C	0.874558	-1.306811	1.275498
C	2.211032	0.107899	-0.171115
C	1.597751	-2.405632	0.831927
C	2.893741	-1.012003	-0.620647
C	2.597650	-2.267975	-0.117845
C	-0.280260	-1.541912	2.196594
C	-1.138720	1.581338	-0.734631
C	-3.613051	1.171678	-0.607837
C	-4.811008	0.643386	1.217591
C	-5.779896	0.709017	-0.790101
C	-0.925068	-2.540499	4.209375
C	-4.849906	0.409157	2.687477
C	-6.834263	0.781215	-2.887136
H	2.451728	1.095629	-0.536477
H	-1.870770	1.228433	1.160313
H	1.375649	-3.389989	1.221250
H	3.137714	-3.141688	-0.454778
H	-2.498344	1.575901	-2.233755
H	-0.432502	-3.091870	5.004851
H	-1.708440	-3.156561	3.767335
H	-4.057963	-0.284548	2.969770
H	-4.658444	1.343106	3.217810
H	-5.815926	0.019094	2.993343
H	-7.844822	0.605878	-3.245044
H	-6.533404	1.801211	-3.126912
H	-6.147854	0.090817	-3.377594
H	-1.372699	-1.634275	4.616735

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	2.093991
S2	C14	1.785052
S2	N9	1.668854
S2	O3	1.445361
S2	O4	1.439025
O5	C25	1.423926
O5	C20	1.322360
O6	C20	1.199736
O7	C21	1.203103
O8	C27	1.419891
O8	C24	1.311729
N9	C21	1.367485
N9	H29	1.028815
N10	C21	1.395457
N10	C22	1.365175
N10	H32	1.009448
N11	C23	1.334355
N11	C22	1.321077
N12	C22	1.328555
N12	C24	1.319373
N13	C24	1.330918
N13	C23	1.316379
C14	C15	1.393684
C14	C16	1.385361
C15	C20	1.495759
C15	C17	1.388226
C16	C18	1.386489
C16	H28	1.080294
C17	C19	1.385934
C17	H30	1.081601
C18	C19	1.384899
C19	H31	1.081003
C23	C26	1.488940
C25	H34	1.090231
C25	H41	1.089751
C25	H33	1.086008
C26	H36	1.090950
C26	H35	1.089995
C26	H37	1.085771
C27	H39	1.090138
C27	H40	1.090117
C27	H38	1.086311

Total SCF energy

	Value	Units
Total Energy	-1963.16342633	Eh
Nuclear Repulsion	3068.03066266	Eh
Electronic Energy	-5031.19408899	Eh
One Electron Energy	-8902.92667567	Eh
Two Electron Energy	3871.73258667	Eh
Potential Energy	-3736.27884263	Eh
Kinetic Energy	1773.11541629	Eh
Virial Ratio	2.10718310
Dispersion correction	-0.022669311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-356.34873	355.12330	-1.22542
y	49.90201	-51.72266	-1.82065
z	156.96168	-157.25359	-0.29190
μ [Debye]			5.62744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16342633	Eh
Final Single Point Energy	-1963.18609564
Nuclear Repulsion	3068.03066266	Eh
Dispersion correction	-0.022669311	Eh

Report data

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