tritosulfuron_CONF13_octanol

Title:	tritosulfuron_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426959
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_CONF13_octanol
S	2.216841	0.380089	-1.616491
F	3.495565	2.206051	1.109154
F	1.676321	1.066375	1.339845
F	3.211631	0.956405	2.821487
F	-5.632877	-2.083941	0.363251
F	-5.729513	-0.621582	1.941387
F	-6.377471	-0.105361	-0.045350
O	2.411276	-0.107228	-2.964704
O	2.250616	1.804610	-1.359744
O	0.934201	-2.312641	-1.513948
O	-2.473111	2.675536	0.254946
N	0.710335	-0.093219	-1.082237
N	-1.052533	-1.576620	-0.743699
N	-3.195448	-1.204739	-0.061895
N	-1.698644	0.596184	-0.242907
N	-3.906491	0.985624	0.444919
C	3.369443	-0.476000	-0.554710
C	3.639545	-0.126500	0.778928
C	4.032340	-1.539197	-1.148747
C	4.576273	-0.875191	1.475894
C	3.002149	1.031488	1.505455
C	4.965918	-2.272698	-0.432683
C	5.234898	-1.941258	0.879170
C	0.259653	-1.379603	-1.148444
C	-1.998767	-0.689142	-0.337022
C	-4.078177	-0.309525	0.314388
C	-2.678387	1.394773	0.147146
C	-5.474463	-0.798339	0.644758
C	-1.180202	3.205961	-0.058013
H	3.831052	-1.808322	-2.174887
H	4.811851	-0.637169	2.502815
H	0.071987	0.640445	-0.750531
H	5.473710	-3.099211	-0.910196
H	5.958494	-2.505248	1.451738
H	-1.356608	-2.542959	-0.789748
H	-1.263324	4.278127	0.093504
H	-0.911121	3.007497	-1.095172
H	-0.416998	2.806192	0.608376

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	1.785710
S1	N12	1.667036
S1	O9	1.447867
S1	O8	1.446707
F2	C21	1.334208
F3	C21	1.336587
F4	C21	1.334714
F5	C28	1.325562
F6	C28	1.333244
F7	C28	1.331124
O10	C24	1.207960
O11	C29	1.432099
O11	C27	1.301581
N12	C24	1.364654
N12	H32	1.027512
N13	C24	1.387251
N13	C25	1.359545
N13	H35	1.014097
N14	C25	1.331758
N14	C26	1.312329
N15	C25	1.323251
N15	C27	1.322793
N16	C27	1.328274
N16	C26	1.312983
C17	C18	1.404883
C17	C19	1.386615
C18	C21	1.508327
C18	C20	1.386996
C19	C22	1.386484
C19	H30	1.079772
C20	C23	1.387936
C20	H31	1.080147
C22	C23	1.379551
C22	H33	1.081201
C23	H34	1.081439
C26	C28	1.515816
C29	H37	1.089721
C29	H38	1.089206
C29	H36	1.086005

Solvation input


CPCM Dielectric	-0.03921251Eh
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	-2073.01701409	Eh
Nuclear Repulsion	3253.24336624	Eh
Electronic Energy	-5326.26038033	Eh
One Electron Energy	-9326.68282330	Eh
Two Electron Energy	4000.42244297	Eh
Potential Energy	-4139.19705088	Eh
Kinetic Energy	2066.18003679	Eh
Virial Ratio	2.00330899
Dispersion correction	-0.020664347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.82632	-22.14706	1.67925
y	-1.14931	0.27798	-0.87132
z	-8.03336	9.29184	1.25849
μ [Debye]			5.77547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01701409	Eh
Final Single Point Energy	-2073.03767844
CPCM Dielectric	-0.03921251	Eh
Nuclear Repulsion	3253.24336624	Eh
Dispersion correction	-0.020664347	Eh

Report data

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