tritosulfuron_CONF3_water

Title:	tritosulfuron_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426926
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_CONF3_water
S	2.357223	0.871870	-1.375704
F	1.407295	0.543323	1.528024
F	2.667058	-0.227918	3.069097
F	3.265527	1.528514	2.001982
F	-5.642965	-1.837661	-0.534098
F	-5.295261	-1.535591	1.570241
F	-6.302810	-0.023814	0.417676
O	2.716158	0.840602	-2.777598
O	2.397331	2.135846	-0.666979
O	1.052427	-1.674158	-2.186047
O	-2.438602	2.658323	0.731347
N	0.779942	0.360593	-1.213308
N	-0.966015	-1.180290	-1.309957
N	-3.097301	-1.047160	-0.502031
N	-1.644476	0.785080	-0.283988
N	-3.842689	0.944761	0.522695
C	3.346308	-0.356711	-0.536146
C	3.416993	-0.519488	0.857562
C	4.105938	-1.160720	-1.372965
C	4.258386	-1.500458	1.361169
C	2.684288	0.335383	1.859764
C	4.943475	-2.132390	-0.847093
C	5.015819	-2.303773	0.519983
C	0.349964	-0.870647	-1.613458
C	-1.922612	-0.447731	-0.677059
C	-3.988568	-0.287880	0.098111
C	-2.625943	1.440015	0.309792
C	-5.332009	-0.928089	0.380944
C	-1.144936	3.257122	0.579551
H	4.058262	-1.039888	-2.444348
H	4.340730	-1.653721	2.427028
H	0.124662	0.974070	-0.712186
H	5.529679	-2.748162	-1.514776
H	5.661650	-3.058783	0.946190
H	-1.248471	-2.108924	-1.603842
H	-0.861368	3.325116	-0.469810
H	-0.391049	2.701742	1.135269
H	-1.238553	4.255271	0.995587

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	1.786773
S1	N12	1.666011
S1	O9	1.449667
S1	O8	1.447453
F2	C21	1.335665
F3	C21	1.334201
F4	C21	1.334776
F5	C28	1.327146
F6	C28	1.335978
F7	C28	1.327222
O10	C24	1.211174
O11	C29	1.433588
O11	C27	1.302720
N12	C24	1.364168
N12	H32	1.028041
N13	C24	1.385566
N13	C25	1.360985
N13	H35	1.014155
N14	C25	1.330355
N14	C26	1.315687
N15	C25	1.323513
N15	C27	1.320906
N16	C27	1.330817
N16	C26	1.311852
C17	C18	1.404961
C17	C19	1.386987
C18	C21	1.507339
C18	C20	1.387034
C19	C22	1.386417
C19	H30	1.079229
C20	C23	1.388025
C20	H31	1.079966
C22	C23	1.379675
C22	H33	1.081023
C23	H34	1.081106
C26	C28	1.514825
C29	H36	1.089125
C29	H37	1.088860
C29	H38	1.085427

Solvation input


CPCM Dielectric	-0.04689454Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2073.01202645	Eh
Nuclear Repulsion	3271.02726552	Eh
Electronic Energy	-5344.03929197	Eh
One Electron Energy	-9362.16012078	Eh
Two Electron Energy	4018.12082881	Eh
Potential Energy	-4139.17329650	Eh
Kinetic Energy	2066.16127005	Eh
Virial Ratio	2.00331569
Dispersion correction	-0.020950329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.11484	-22.68673	1.42811
y	2.11285	-3.34915	-1.23630
z	-8.68184	9.62181	0.93996
μ [Debye]			5.36281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01202645	Eh
Final Single Point Energy	-2073.03297678
CPCM Dielectric	-0.04689454	Eh
Nuclear Repulsion	3271.02726552	Eh
Dispersion correction	-0.020950329	Eh

Report data

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