fluthiacet-methyl_CONF129_gas

Title:	fluthiacet-methyl_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363729
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClFN3O3S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
fluthiacet-methyl_CONF129_gas
Cl	-4.264682	-0.369914	0.799384
S	1.983477	-2.267397	0.128543
S	-3.155812	0.565147	-2.079182
F	0.469764	-0.458758	2.416183
O	4.157092	-3.791966	0.116959
O	-3.535540	2.869709	0.257039
O	-5.379439	3.070836	-0.996358
N	3.699902	-0.365656	-0.171038
N	4.443999	-1.524457	0.047444
N	1.537134	0.416998	0.004116
C	5.724548	0.976547	-0.256091
C	6.532481	-0.286972	0.010031
C	4.328241	0.849519	0.329986
C	5.786402	-1.504433	-0.510226
C	2.352329	-0.548863	-0.016728
C	3.722556	-2.677101	0.104335
C	0.179532	0.191520	0.178053
C	-0.719711	0.434510	-0.853577
C	-0.356653	-0.225592	1.395211
C	-2.091828	0.277565	-0.698008
C	-1.709940	-0.403635	1.584275
C	-2.579125	-0.151657	0.534655
C	-3.318252	2.380424	-2.016969
C	-4.213615	2.817923	-0.886259
C	-4.276432	3.188706	1.427045
H	6.214367	1.848828	0.179006
H	5.651058	1.152812	-1.332621
H	7.508784	-0.232748	-0.473786
H	6.709776	-0.401302	1.082646
H	4.367553	0.823260	1.425242
H	3.691166	1.679429	0.035801
H	5.729501	-1.480970	-1.604261
H	6.272609	-2.431134	-0.215174
H	-0.328829	0.756263	-1.809862
H	-2.078991	-0.734562	2.545206
H	-2.329035	2.833674	-1.953990
H	-3.777261	2.660908	-2.964078
H	-4.701738	4.191288	1.370411
H	-3.567993	3.140238	2.249529
H	-5.080081	2.473113	1.597370

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.720122
S2	C16	1.786852
S2	C15	1.763665
S3	C23	1.823592
S3	C20	1.767033
F4	C19	1.334060
O5	C16	1.196622
O6	C25	1.421124
O6	C24	1.330262
O7	C24	1.198012
N8	C13	1.456875
N8	N9	1.394358
N8	C15	1.368696
N9	C16	1.360994
N9	C14	1.453768
N10	C15	1.264067
N10	C17	1.387147
C11	C12	1.523173
C11	H27	1.093338
C11	H26	1.090920
C11	C13	1.519637
C12	H28	1.090957
C12	C14	1.519708
C12	H29	1.093164
C13	H30	1.096276
C13	H31	1.086812
C14	H33	1.087303
C14	H32	1.095765
C17	C18	1.389943
C17	C19	1.393898
C18	H34	1.082033
C18	C20	1.389798
C19	C21	1.377980
C20	C22	1.393251
C21	C22	1.385885
C21	H35	1.081249
C23	H37	1.089209
C23	H36	1.089932
C23	C24	1.507178
C25	H39	1.086607
C25	H38	1.090533
C25	H40	1.089466

Total SCF energy

	Value	Units
Total Energy	-2327.11420668	Eh
Nuclear Repulsion	2715.06476890	Eh
Electronic Energy	-5042.17897558	Eh
One Electron Energy	-8599.52467321	Eh
Two Electron Energy	3557.34569763	Eh
Potential Energy	-4648.03773274	Eh
Kinetic Energy	2320.92352606	Eh
Virial Ratio	2.00266734
Dispersion correction	-0.021481286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.60226	-25.08677	2.51549
y	15.75187	-14.45028	1.30159
z	-3.26214	3.53758	0.27544
μ [Debye]			7.23306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11420668	Eh
Final Single Point Energy	-2327.13568797
Nuclear Repulsion	2715.0647689	Eh
Dispersion correction	-0.021481286	Eh

Report data

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