fluthiacet-methyl_CONF117_gas

Title:	fluthiacet-methyl_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363735
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_CONF117_gas
Cl	-4.313434	-0.320706	0.614406
S	2.186986	-0.112188	1.805156
S	-2.369369	2.255769	0.720561
F	-0.327526	-3.070736	-0.638609
O	4.524963	0.049164	3.053026
O	-3.745766	1.370026	-2.195092
O	-5.005335	3.057409	-1.437501
N	3.662487	-0.795147	-0.200310
N	4.518393	-0.719976	0.899606
N	1.412863	-0.987283	-0.662996
C	5.489725	-1.531510	-1.626764
C	6.413063	-1.474969	-0.416806
C	4.056682	-1.787300	-1.192914
C	5.908554	-0.442501	0.577430
C	2.340391	-0.675486	0.136940
C	3.954128	-0.249334	2.044367
C	0.085176	-0.784082	-0.328915
C	-0.446997	0.461895	-0.013546
C	-0.800753	-1.860736	-0.350178
C	-1.797556	0.645625	0.271077
C	-2.139148	-1.719639	-0.061308
C	-2.638395	-0.463138	0.251674
C	-2.662768	3.001469	-0.917341
C	-3.945670	2.507311	-1.535548
C	-4.891189	0.752327	-2.766452
H	5.539191	-0.588675	-2.178029
H	5.797496	-2.320980	-2.313704
H	6.458403	-2.453580	0.068139
H	7.429870	-1.216387	-0.715619
H	3.362591	-1.696442	-2.024000
H	3.950533	-2.794290	-0.772803
H	6.467605	-0.473403	1.509418
H	5.994872	0.566933	0.160012
H	0.204241	1.327039	-0.004491
H	-2.785643	-2.586202	-0.072937
H	-2.747781	4.071742	-0.733357
H	-1.801169	2.818176	-1.558537
H	-5.346145	1.383250	-3.530519
H	-5.639365	0.520698	-2.009076
H	-4.537463	-0.169593	-3.219578

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	1.719772
S2	C16	1.788525
S2	C15	1.767423
S3	C20	1.766796
S3	C23	1.823424
F4	C19	1.330878
O5	C16	1.196807
O6	C24	1.329803
O6	C25	1.421266
O7	C24	1.197961
N8	N9	1.395722
N8	C15	1.369669
N8	C13	1.457745
N9	C16	1.360285
N9	C14	1.453732
N10	C15	1.263892
N10	C17	1.384071
C11	H27	1.090813
C11	C13	1.518969
C11	C12	1.523072
C11	H26	1.093288
C12	H28	1.093118
C12	H29	1.090894
C12	C14	1.519548
C13	H31	1.096262
C13	H30	1.086610
C14	H33	1.095740
C14	H32	1.087242
C17	C19	1.394456
C17	C18	1.391087
C18	H34	1.082898
C18	C20	1.392400
C19	C21	1.376465
C20	C22	1.391669
C21	H35	1.081213
C21	C22	1.387804
C23	C24	1.507385
C23	H36	1.089294
C23	H37	1.089533
C25	H38	1.090343
C25	H39	1.089513
C25	H40	1.086454

Total SCF energy

	Value	Units
Total Energy	-2327.11464116	Eh
Nuclear Repulsion	2711.12418145	Eh
Electronic Energy	-5038.23882261	Eh
One Electron Energy	-8591.59872740	Eh
Two Electron Energy	3553.35990479	Eh
Potential Energy	-4648.03120457	Eh
Kinetic Energy	2320.91656341	Eh
Virial Ratio	2.00267053
Dispersion correction	-0.021271703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.13340	-24.00124	2.13216
y	0.21478	-1.13728	-0.92249
z	-16.43303	14.69842	-1.73461
μ [Debye]			7.36945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11464116	Eh
Final Single Point Energy	-2327.13591286
Nuclear Repulsion	2711.12418145	Eh
Dispersion correction	-0.021271703	Eh

Report data

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