iodosulfuron_CONF158_gas

Title:	iodosulfuron_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428346
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_CONF158_gas
I	4.692592	0.892306	1.088915
S	-0.025809	-0.235780	-1.926061
O	0.723068	0.679994	-2.745624
O	-0.575102	-1.457342	-2.469177
O	-0.327787	-3.856238	0.017147
O	-1.667556	-2.078036	0.225298
O	-0.188572	2.332443	-0.407775
O	-6.603215	2.205810	1.753500
N	-1.335451	0.553380	-1.259656
N	-2.389038	2.166695	0.049396
N	-3.845241	0.420569	-0.423446
N	-4.490778	2.238395	0.919535
N	-5.991320	0.459322	0.519899
C	0.983539	-0.661521	-0.516631
C	0.696462	-1.781906	0.261283
C	2.120578	0.099282	-0.298284
C	1.593467	-2.135459	1.259918
C	2.982125	-0.259446	0.727206
C	2.728159	-1.377717	1.503601
C	-0.573454	-2.562964	0.140291
C	-1.211031	1.713976	-0.546420
C	-3.613456	1.575882	0.173644
C	-5.050310	-0.108968	-0.204158
C	-5.657429	1.635280	1.046002
C	-1.458949	-4.716367	-0.073274
C	-5.320839	-1.432118	-0.830995
C	-6.333105	3.461501	2.358508
H	2.322927	0.953847	-0.927526
H	-2.221847	0.036026	-1.188089
H	1.405509	-3.009121	1.869252
H	3.404629	-1.668701	2.294986
H	-2.278258	3.033307	0.554843
H	-2.081417	-4.655883	0.819694
H	-1.060402	-5.721696	-0.172908
H	-4.517646	-2.126598	-0.585192
H	-6.275190	-1.830100	-0.499819
H	-5.334641	-1.332925	-1.917385
H	-6.098846	4.224645	1.616021
H	-7.243276	3.733557	2.885328
H	-5.506251	3.398402	3.066220
H	-2.065322	-4.476470	-0.946384

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	2.093577
S2	C14	1.785086
S2	N9	1.667942
S2	O4	1.445307
S2	O3	1.439146
O5	C25	1.423912
O5	C20	1.322148
O6	C20	1.199767
O7	C21	1.202974
O8	C27	1.419773
O8	C24	1.311705
N9	C21	1.367907
N9	H29	1.028822
N10	C21	1.395583
N10	C22	1.365173
N10	H32	1.009339
N11	C23	1.334424
N11	C22	1.320980
N12	C22	1.328522
N12	C24	1.319400
N13	C24	1.330844
N13	C23	1.316325
C14	C15	1.393853
C14	C16	1.385408
C15	C20	1.495787
C15	C17	1.388124
C16	C18	1.386571
C16	H28	1.080357
C17	C19	1.386030
C17	H30	1.081620
C18	C19	1.384853
C19	H31	1.081006
C23	C26	1.488904
C25	H33	1.090191
C25	H41	1.089752
C25	H34	1.086026
C26	H37	1.090996
C26	H35	1.089881
C26	H36	1.085750
C27	H38	1.090208
C27	H40	1.090195
C27	H39	1.086262

Total SCF energy

	Value	Units
Total Energy	-1963.16354597	Eh
Nuclear Repulsion	3067.53091644	Eh
Electronic Energy	-5030.69446241	Eh
One Electron Energy	-8901.92280403	Eh
Two Electron Energy	3871.22834162	Eh
Potential Energy	-3736.27992461	Eh
Kinetic Energy	1773.11637863	Eh
Virial Ratio	2.10718257
Dispersion correction	-0.022664188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-381.96508	381.00402	-0.96106
y	-66.04597	65.30465	-0.74133
z	-62.88562	64.74516	1.85954
μ [Debye]			5.64434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16354597	Eh
Final Single Point Energy	-1963.18621016
Nuclear Repulsion	3067.53091644	Eh
Dispersion correction	-0.022664188	Eh

Report data

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