iodosulfuron_CONF178_gas

Title:	iodosulfuron_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428326
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_CONF178_gas
I	4.766615	1.076329	0.549855
S	0.009737	-0.980596	-1.867604
O	0.721072	-0.371078	-2.959634
O	-0.547616	-2.310231	-1.976209
O	-0.174975	-3.856919	0.963515
O	-1.546676	-2.094118	0.833177
O	-0.134933	1.938770	-1.250184
O	-6.446410	2.500512	1.127308
N	-1.285994	-0.022208	-1.434090
N	-2.314172	1.925809	-0.676706
N	-3.756446	0.114981	-0.487269
N	-4.376031	2.268463	0.222839
N	-5.856175	0.449694	0.500704
C	1.063287	-0.942444	-0.429117
C	0.806647	-1.770391	0.661189
C	2.189178	-0.136424	-0.479061
C	1.721012	-1.786272	1.704725
C	3.070157	-0.150261	0.591492
C	2.845029	-0.975527	1.681039
C	-0.447890	-2.574760	0.800168
C	-1.152724	1.306889	-1.139866
C	-3.520577	1.402499	-0.309429
C	-4.938785	-0.319633	-0.046232
C	-5.522809	1.734523	0.597557
C	-1.287315	-4.735017	1.103202
C	-5.210379	-1.776056	-0.192552
C	-6.173714	3.885947	1.275986
H	2.366530	0.484979	-1.344980
H	-2.163423	-0.490205	-1.169355
H	1.555877	-2.431473	2.557208
H	3.536860	-0.997955	2.511434
H	-2.198550	2.910039	-0.484538
H	-1.875758	-4.500600	1.990653
H	-0.868373	-5.732690	1.196438
H	-4.393383	-2.347556	0.247929
H	-6.151068	-2.044194	0.278702
H	-5.251389	-2.042828	-1.249527
H	-5.310885	4.060085	1.919130
H	-5.994079	4.366718	0.314134
H	-7.061851	4.310894	1.734908
H	-1.932163	-4.691136	0.225621

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	2.093854
S2	C14	1.783443
S2	N9	1.668940
S2	O4	1.445810
S2	O3	1.438763
O5	C25	1.424033
O5	C20	1.321021
O6	C20	1.199765
O7	C21	1.203055
O8	C27	1.419823
O8	C24	1.311646
N9	C21	1.367782
N9	H29	1.029071
N10	C21	1.395185
N10	C22	1.365342
N10	H32	1.009458
N11	C23	1.334664
N11	C22	1.320971
N12	C22	1.328535
N12	C24	1.319320
N13	C24	1.330902
N13	C23	1.316285
C14	C15	1.392885
C14	C16	1.385566
C15	C20	1.496726
C15	C17	1.387546
C16	C18	1.386506
C16	H28	1.080468
C17	C19	1.386103
C17	H30	1.081795
C18	C19	1.385229
C19	H31	1.081059
C23	C26	1.488738
C25	H33	1.090315
C25	H41	1.089910
C25	H34	1.086074
C26	H37	1.090892
C26	H35	1.090008
C26	H36	1.085760
C27	H39	1.090215
C27	H38	1.090152
C27	H40	1.086267

Total SCF energy

	Value	Units
Total Energy	-1963.16353401	Eh
Nuclear Repulsion	3069.93925721	Eh
Electronic Energy	-5033.10279122	Eh
One Electron Energy	-8906.70466800	Eh
Two Electron Energy	3873.60187677	Eh
Potential Energy	-3736.27925217	Eh
Kinetic Energy	1773.11571816	Eh
Virial Ratio	2.10718297
Dispersion correction	-0.022790765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-380.28756	379.39377	-0.89379
y	-85.14680	85.01395	-0.13286
z	-30.52169	32.46358	1.94188
μ [Debye]			5.44409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16353401	Eh
Final Single Point Energy	-1963.18632478
Nuclear Repulsion	3069.93925721	Eh
Dispersion correction	-0.022790765	Eh

Report data

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