iodosulfuron_CONF160_gas

Title:	iodosulfuron_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428344
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_CONF160_gas
I	4.347588	-0.984751	-2.052125
S	0.341396	1.564639	1.122994
O	0.015941	1.494648	2.529546
O	1.125803	2.644925	0.585769
O	0.071926	-1.837405	3.411353
O	-1.458984	-1.032006	1.994006
O	-0.333635	1.507958	-1.786531
O	-6.977809	0.223892	-1.595002
N	-1.135809	1.505526	0.349138
N	-2.553405	1.262591	-1.483342
N	-3.729465	0.991156	0.500916
N	-4.768801	0.753007	-1.594287
N	-5.998010	0.408962	0.392694
C	1.129472	0.031179	0.661701
C	0.822694	-1.160055	1.316925
C	2.134028	0.095880	-0.290345
C	1.564760	-2.290979	1.005481
C	2.837950	-1.057108	-0.603267
C	2.563050	-2.249604	0.044982
C	-0.322749	-1.301585	2.268800
C	-1.251454	1.436202	-1.011866
C	-3.716913	0.997863	-0.820147
C	-4.896684	0.672559	1.063711
C	-5.874726	0.474493	-0.931060
C	-0.930587	-2.041639	4.401539
C	-4.925438	0.617985	2.551308
C	-6.937501	0.255917	-3.013692
H	2.357796	1.037144	-0.771097
H	-1.967436	1.294839	0.917358
H	1.359920	-3.225905	1.509229
H	3.119480	-3.147272	-0.185612
H	-2.617092	1.228332	-2.490433
H	-1.715120	-2.711501	4.048095
H	-1.379378	-1.094980	4.702781
H	-4.118363	-0.020256	2.911032
H	-4.751102	1.613099	2.962958
H	-5.882289	0.248885	2.907944
H	-6.245781	-0.485878	-3.413514
H	-7.947516	0.024247	-3.339841
H	-6.649228	1.238563	-3.387422
H	-0.422150	-2.489833	5.250548

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	2.093665
S2	C14	1.784756
S2	N9	1.668677
S2	O3	1.445409
S2	O4	1.439070
O5	C25	1.423802
O5	C20	1.322233
O6	C20	1.199673
O7	C21	1.203182
O8	C27	1.419624
O8	C24	1.311645
N9	C21	1.367666
N9	H29	1.029012
N10	C21	1.395531
N10	C22	1.365159
N10	H32	1.009684
N11	C23	1.334407
N11	C22	1.321140
N12	C22	1.328802
N12	C24	1.319284
N13	C24	1.331097
N13	C23	1.316308
C14	C15	1.393725
C14	C16	1.385536
C15	C20	1.496040
C15	C17	1.388038
C16	C18	1.386653
C16	H28	1.080358
C17	C19	1.385948
C17	H30	1.081577
C18	C19	1.384862
C19	H31	1.081016
C23	C26	1.488875
C25	H33	1.090472
C25	H34	1.090102
C25	H41	1.086371
C26	H36	1.090917
C26	H35	1.090011
C26	H37	1.085812
C27	H38	1.090227
C27	H40	1.090123
C27	H39	1.086358

Total SCF energy

	Value	Units
Total Energy	-1963.16341534	Eh
Nuclear Repulsion	3067.46630878	Eh
Electronic Energy	-5030.62972412	Eh
One Electron Energy	-8901.79558626	Eh
Two Electron Energy	3871.16586214	Eh
Potential Energy	-3736.27435939	Eh
Kinetic Energy	1773.11094406	Eh
Virial Ratio	2.10718589
Dispersion correction	-0.022661595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-357.70130	356.51500	-1.18630
y	61.79346	-63.65412	-1.86067
z	150.88617	-150.94359	-0.05742
μ [Debye]			5.61080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16341534	Eh
Final Single Point Energy	-1963.18607693
Nuclear Repulsion	3067.46630878	Eh
Dispersion correction	-0.022661595	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License