iodosulfuron_CONF177_gas

Title:	iodosulfuron_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428327
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_CONF177_gas
I	4.780784	1.038469	0.579002
S	0.004566	-0.913809	-1.882391
O	0.718293	-0.270011	-2.953067
O	-0.554269	-2.238372	-2.034671
O	-0.192196	-3.863434	0.907194
O	-1.558560	-2.097333	0.771792
O	-0.139978	1.989749	-1.182753
O	-6.464169	2.479110	1.182261
N	-1.288965	0.032504	-1.419076
N	-2.320488	1.958866	-0.613297
N	-3.766621	0.145413	-0.493420
N	-4.388271	2.274974	0.283458
N	-5.874807	0.451068	0.485588
C	1.058265	-0.923172	-0.442972
C	0.798176	-1.778706	0.625279
C	2.190278	-0.124936	-0.473783
C	1.714936	-1.828512	1.665892
C	3.074195	-0.174388	0.593286
C	2.844967	-1.025910	1.661344
C	-0.460306	-2.579498	0.746177
C	-1.157256	1.354173	-1.092080
C	-3.530047	1.425992	-0.271356
C	-4.954194	-0.301012	-0.079589
C	-5.538669	1.730615	0.631248
C	-1.307811	-4.737974	1.041837
C	-5.227817	-1.750499	-0.281213
C	-6.188858	3.856843	1.386514
H	2.370373	0.518277	-1.322984
H	-2.168647	-0.441258	-1.172547
H	1.546945	-2.494488	2.501591
H	3.538246	-1.075848	2.489299
H	-2.205643	2.936985	-0.391670
H	-0.891701	-5.734022	1.160371
H	-1.935673	-4.708862	0.151581
H	-6.173194	-2.033628	0.171472
H	-5.260005	-1.977890	-1.347657
H	-4.415916	-2.340002	0.144716
H	-7.081847	4.267653	1.848943
H	-5.334647	4.002958	2.047918
H	-5.994021	4.372994	0.446281
H	-1.913061	-4.487621	1.913258

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	2.093722
S2	C14	1.783899
S2	N9	1.668350
S2	O4	1.445667
S2	O3	1.438829
O5	C25	1.423919
O5	C20	1.321477
O6	C20	1.199709
O7	C21	1.202927
O8	C27	1.419741
O8	C24	1.311644
N9	C21	1.367875
N9	H29	1.029110
N10	C21	1.395706
N10	C22	1.365251
N10	H32	1.009468
N11	C23	1.334497
N11	C22	1.321046
N12	C22	1.328585
N12	C24	1.319356
N13	C24	1.330957
N13	C23	1.316274
C14	C15	1.393106
C14	C16	1.385490
C15	C20	1.496550
C15	C17	1.387734
C16	C18	1.386503
C16	H28	1.080416
C17	C19	1.386059
C17	H30	1.081729
C18	C19	1.385057
C19	H31	1.081036
C23	C26	1.488803
C25	H41	1.090128
C25	H34	1.089777
C25	H33	1.085960
C26	H36	1.090892
C26	H37	1.090006
C26	H35	1.085736
C27	H39	1.090175
C27	H40	1.090143
C27	H38	1.086294

Total SCF energy

	Value	Units
Total Energy	-1963.16359588	Eh
Nuclear Repulsion	3068.52869852	Eh
Electronic Energy	-5031.69229441	Eh
One Electron Energy	-8903.89389959	Eh
Two Electron Energy	3872.20160518	Eh
Potential Energy	-3736.27987316	Eh
Kinetic Energy	1773.11627728	Eh
Virial Ratio	2.10718266
Dispersion correction	-0.022732345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-381.68592	380.79019	-0.89572
y	-82.22237	82.03047	-0.19190
z	-32.39868	34.36178	1.96310
μ [Debye]			5.50633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16359588	Eh
Final Single Point Energy	-1963.18632823
Nuclear Repulsion	3068.52869852	Eh
Dispersion correction	-0.022732345	Eh

Report data

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