iodosulfuron_CONF174_gas

Title:	iodosulfuron_CONF174_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428330
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_CONF174_gas
I	4.410161	-0.776430	-2.056585
S	0.451999	1.409530	1.434644
O	0.116221	1.162183	2.818548
O	1.260010	2.535960	1.048719
O	0.104298	-2.262720	3.252039
O	-1.399719	-1.242777	1.948603
O	-0.200315	1.752419	-1.458955
O	-6.872185	0.608409	-1.478538
N	-1.020178	1.481714	0.652749
N	-2.427463	1.519296	-1.202616
N	-3.623108	0.995740	0.718825
N	-4.652345	1.081081	-1.392784
N	-5.902266	0.482620	0.519328
C	1.214400	-0.064413	0.777466
C	0.882835	-1.325254	1.270230
C	2.221248	0.105700	-0.158711
C	1.604152	-2.419584	0.812636
C	2.902361	-1.009504	-0.622178
C	2.603984	-2.271386	-0.135637
C	-0.270970	-1.569906	2.190149
C	-1.125598	1.597546	-0.705926
C	-3.601025	1.189774	-0.587830
C	-4.800440	0.624713	1.225659
C	-5.768679	0.735081	-0.780607
C	-0.911283	-2.582542	4.197498
C	-4.841060	0.359581	2.690354
C	-6.821624	0.854038	-2.876249
H	2.463602	1.097654	-0.511421
H	-1.859652	1.209163	1.181460
H	1.380427	-3.408605	1.189238
H	3.142810	-3.141594	-0.483494
H	-2.484914	1.624843	-2.204876
H	-1.696864	-3.193595	3.752167
H	-1.356411	-1.679130	4.614143
H	-5.806726	-0.039192	2.986021
H	-4.047811	-0.337820	2.959708
H	-4.653473	1.282757	3.240726
H	-7.832839	0.690760	-3.238187
H	-6.516094	1.877462	-3.094595
H	-6.138172	0.170838	-3.380876
H	-0.417007	-3.141606	4.986608

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	2.094113
S2	C14	1.784838
S2	N9	1.668495
S2	O3	1.445378
S2	O4	1.438980
O5	C25	1.423932
O5	C20	1.322281
O6	C20	1.199763
O7	C21	1.202991
O8	C27	1.420030
O8	C24	1.311823
N9	C21	1.367673
N9	H29	1.028852
N10	C21	1.395592
N10	C22	1.365209
N10	H32	1.009438
N11	C23	1.334411
N11	C22	1.321168
N12	C22	1.328548
N12	C24	1.319348
N13	C24	1.330944
N13	C23	1.316478
C14	C15	1.393726
C14	C16	1.385319
C15	C20	1.495785
C15	C17	1.388254
C16	C18	1.386505
C16	H28	1.080330
C17	C19	1.385947
C17	H30	1.081686
C18	C19	1.384954
C19	H31	1.081018
C23	C26	1.489052
C25	H33	1.090341
C25	H34	1.089901
C25	H41	1.086074
C26	H37	1.091033
C26	H36	1.090029
C26	H35	1.085795
C27	H40	1.090191
C27	H39	1.090147
C27	H38	1.086377

Total SCF energy

	Value	Units
Total Energy	-1963.16345289	Eh
Nuclear Repulsion	3067.64446159	Eh
Electronic Energy	-5030.80791448	Eh
One Electron Energy	-8902.15245312	Eh
Two Electron Energy	3871.34453864	Eh
Potential Energy	-3736.27602353	Eh
Kinetic Energy	1773.11257064	Eh
Virial Ratio	2.10718489
Dispersion correction	-0.022667184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-356.28648	355.06256	-1.22392
y	48.51246	-50.32062	-1.80815
z	157.34339	-157.65699	-0.31360
μ [Debye]			5.60679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16345289	Eh
Final Single Point Energy	-1963.18612008
Nuclear Repulsion	3067.64446159	Eh
Dispersion correction	-0.022667184	Eh

Report data

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