tritosulfuron_CONF25_octanol

Title:	tritosulfuron_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426949
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9F6N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
tritosulfuron_CONF25_octanol
S	1.973337	0.093200	1.494088
F	1.329994	1.230505	-1.270090
F	2.960518	2.585648	-0.868780
F	2.826658	1.583446	-2.752923
F	-4.393371	2.533790	0.178303
F	-2.963114	2.157191	1.743044
F	-2.283870	2.610701	-0.247716
O	1.808607	1.530600	1.514011
O	2.252616	-0.611404	2.725555
O	1.167128	-2.655462	0.784521
O	-5.324130	-1.900816	-0.996722
N	0.535052	-0.479493	0.863694
N	-0.957716	-2.161149	0.231863
N	-2.060795	-0.113057	0.313326
N	-3.143223	-2.077275	-0.382721
N	-4.327308	-0.040957	-0.305055
C	3.237067	-0.367515	0.318645
C	3.466047	0.280571	-0.905027
C	4.067936	-1.398316	0.732648
C	4.542645	-0.135694	-1.675496
C	2.639391	1.423495	-1.440244
C	5.135841	-1.798661	-0.054297
C	5.374107	-1.164075	-1.256325
C	0.315162	-1.808511	0.648802
C	-2.079920	-1.414458	0.051483
C	-3.217640	0.494436	0.119326
C	-4.228714	-1.353363	-0.553166
C	-3.224177	1.974822	0.448700
C	-5.322599	-3.294280	-1.319217
H	3.896322	-1.897732	1.674250
H	4.754539	0.342109	-2.620824
H	-0.231795	0.191567	0.741972
H	5.773764	-2.603854	0.283382
H	6.206818	-1.461374	-1.879056
H	-1.063515	-3.150590	0.037598
H	-5.109064	-3.903488	-0.441791
H	-4.600544	-3.516933	-2.103907
H	-6.325186	-3.510471	-1.676332

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.786320
S1	N12	1.671537
S1	O8	1.446946
S1	O9	1.446020
F2	C21	1.334435
F3	C21	1.334276
F4	C21	1.335582
F5	C28	1.323848
F6	C28	1.332944
F7	C28	1.331734
O10	C24	1.208963
O11	C29	1.430296
O11	C27	1.302453
N12	C24	1.364118
N12	H32	1.026251
N13	C24	1.385067
N13	C25	1.359936
N13	H35	1.013867
N14	C25	1.327619
N14	C26	1.320975
N15	C25	1.326074
N15	C27	1.315823
N16	C27	1.339287
N16	C26	1.303115
C17	C18	1.403503
C17	C19	1.387189
C18	C21	1.508672
C18	C20	1.387790
C19	C22	1.385633
C19	H30	1.079575
C20	C23	1.387300
C20	H31	1.080204
C22	C23	1.379979
C22	H33	1.081346
C23	H34	1.081475
C26	C28	1.516599
C29	H37	1.089347
C29	H36	1.089315
C29	H38	1.086025

Solvation input


CPCM Dielectric	-0.04074238Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2073.01644035	Eh
Nuclear Repulsion	3272.53056893	Eh
Electronic Energy	-5345.54700927	Eh
One Electron Energy	-9366.69896583	Eh
Two Electron Energy	4021.15195656	Eh
Potential Energy	-4139.19356986	Eh
Kinetic Energy	2066.17712951	Eh
Virial Ratio	2.00331013
Dispersion correction	-0.019329444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.28021	-5.44340	-0.16319
y	-30.12534	26.77837	-3.34697
z	-2.59023	0.23704	-2.35319
μ [Debye]			10.40783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01644035	Eh
Final Single Point Energy	-2073.03576979
CPCM Dielectric	-0.04074238	Eh
Nuclear Repulsion	3272.53056893	Eh
Dispersion correction	-0.019329444	Eh

Report data

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