iodosulfuron_CONF159_gas

Title:	iodosulfuron_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428345
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_CONF159_gas
I	4.714849	0.880571	1.045118
S	-0.029296	-0.273440	-1.920354
O	0.712843	0.633575	-2.755585
O	-0.582215	-1.501516	-2.444914
O	-0.310157	-3.873775	0.043194
O	-1.655327	-2.100338	0.260469
O	-0.188405	2.322385	-0.446521
O	-6.605211	2.251479	1.712216
N	-1.334572	0.521733	-1.252581
N	-2.388794	2.167559	0.014956
N	-3.843441	0.408070	-0.410726
N	-4.491622	2.262386	0.880422
N	-5.990753	0.471982	0.528532
C	0.990293	-0.683965	-0.514245
C	0.708623	-1.796372	0.276712
C	2.129382	0.078309	-0.312046
C	1.612344	-2.140174	1.272545
C	2.998661	-0.271138	0.710220
C	2.749367	-1.380914	1.500078
C	-0.560238	-2.581451	0.167784
C	-1.210511	1.699919	-0.568911
C	-3.613143	1.579957	0.153927
C	-5.048432	-0.115949	-0.177840
C	-5.658083	1.662248	1.022236
C	-1.438167	-4.738000	-0.047564
C	-5.317960	-1.455977	-0.768098
C	-6.335718	3.522008	2.285322
H	2.327354	0.926541	-0.951161
H	-2.220940	0.005689	-1.171194
H	1.428278	-3.007564	1.891886
H	3.431939	-1.664965	2.288742
H	-2.278537	3.047748	0.496764
H	-2.070948	-4.668079	0.837326
H	-1.036026	-5.743329	-0.130426
H	-4.509335	-2.140470	-0.512668
H	-6.267677	-1.849450	-0.418506
H	-5.342651	-1.384097	-1.856472
H	-7.248964	3.811046	2.797632
H	-5.514769	3.474725	3.001066
H	-6.092746	4.264315	1.524913
H	-2.034852	-4.510126	-0.930560

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	2.093774
S2	C14	1.784723
S2	N9	1.667923
S2	O4	1.445356
S2	O3	1.439117
O5	C25	1.423913
O5	C20	1.322182
O6	C20	1.199700
O7	C21	1.202973
O8	C27	1.419620
O8	C24	1.311609
N9	C21	1.367815
N9	H29	1.028870
N10	C21	1.395686
N10	C22	1.365145
N10	H32	1.009469
N11	C23	1.334479
N11	C22	1.321056
N12	C22	1.328619
N12	C24	1.319435
N13	C24	1.330844
N13	C23	1.316280
C14	C15	1.393700
C14	C16	1.385449
C15	C20	1.496069
C15	C17	1.388018
C16	C18	1.386646
C16	H28	1.080351
C17	C19	1.386026
C17	H30	1.081586
C18	C19	1.384784
C19	H31	1.081009
C23	C26	1.488867
C25	H33	1.090106
C25	H41	1.089790
C25	H34	1.085942
C26	H37	1.091024
C26	H35	1.089793
C26	H36	1.085817
C27	H39	1.090175
C27	H40	1.090081
C27	H38	1.086289

Total SCF energy

	Value	Units
Total Energy	-1963.16353541	Eh
Nuclear Repulsion	3065.63373353	Eh
Electronic Energy	-5028.79726894	Eh
One Electron Energy	-8898.12963677	Eh
Two Electron Energy	3869.33236783	Eh
Potential Energy	-3736.27919982	Eh
Kinetic Energy	1773.11566441	Eh
Virial Ratio	2.10718301
Dispersion correction	-0.022625676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-382.94151	381.99296	-0.94854
y	-65.79439	65.08104	-0.71335
z	-60.42220	62.26858	1.84638
μ [Debye]			5.57908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16353541	Eh
Final Single Point Energy	-1963.18616109
Nuclear Repulsion	3065.63373353	Eh
Dispersion correction	-0.022625676	Eh

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