fluthiacet-methyl_CONF68_gas

Title:	fluthiacet-methyl_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363691
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_CONF68_gas
Cl	-4.602847	-1.668158	-0.795644
S	1.876975	-0.754604	-1.617143
S	-3.971713	1.067697	0.415669
F	0.187566	-3.033898	-0.189489
O	4.302085	-0.774436	-2.699330
O	-3.276611	4.118005	0.067661
O	-1.317639	3.555096	0.984863
N	3.200447	-0.428297	0.573602
N	4.149127	-0.668146	-0.420091
N	0.932560	-0.610346	0.938028
C	4.934198	-0.366043	2.276904
C	5.962089	-0.660162	1.192077
C	3.576488	-0.926770	1.890000
C	5.473060	-0.135414	-0.147413
C	1.911317	-0.591732	0.139408
C	3.661950	-0.740449	-1.687866
C	-0.356232	-0.846572	0.486232
C	-1.341728	0.126974	0.632907
C	-0.731823	-2.072506	-0.056059
C	-2.660017	-0.100559	0.255431
C	-2.025543	-2.325491	-0.453829
C	-2.983604	-1.340419	-0.298107
C	-3.293888	2.308195	1.548910
C	-2.497734	3.382718	0.848930
C	-2.644964	5.143295	-0.689012
H	5.239440	-0.801788	3.229302
H	4.850112	0.713353	2.429059
H	6.921059	-0.197098	1.429143
H	6.132911	-1.737500	1.118998
H	3.595898	-2.023019	1.882106
H	2.800051	-0.609524	2.580927
H	5.434713	0.959568	-0.139473
H	6.120631	-0.446896	-0.963330
H	-1.029025	1.077112	1.042441
H	-2.285827	-3.287314	-0.873725
H	-4.172850	2.750543	2.021958
H	-2.697260	1.837436	2.328731
H	-3.428345	5.597177	-1.288557
H	-1.873493	4.739683	-1.343943
H	-2.196344	5.898318	-0.043477

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	1.725371
S2	C16	1.786432
S2	C15	1.764420
S3	C20	1.763815
S3	C23	1.811772
F4	C19	1.336920
O5	C16	1.197492
O6	C24	1.325774
O6	C25	1.422235
O7	C24	1.200340
N8	C15	1.370070
N8	N9	1.394614
N8	C13	1.456978
N9	C16	1.360082
N9	C14	1.452913
N10	C15	1.263371
N10	C17	1.385968
C11	H27	1.093306
C11	H26	1.090921
C11	C13	1.519041
C11	C12	1.523127
C12	H29	1.093242
C12	H28	1.090987
C12	C14	1.519455
C13	H30	1.096449
C13	H31	1.086683
C14	H33	1.087240
C14	H32	1.095682
C17	C18	1.393021
C17	C19	1.392143
C18	C20	1.390016
C18	H34	1.080862
C19	C21	1.376929
C20	C22	1.395839
C21	H35	1.081279
C21	C22	1.382931
C23	H37	1.088898
C23	C24	1.509448
C23	H36	1.091797
C25	H40	1.089970
C25	H38	1.085886
C25	H39	1.089497

Total SCF energy

	Value	Units
Total Energy	-2327.11579955	Eh
Nuclear Repulsion	2696.03147043	Eh
Electronic Energy	-5023.14726998	Eh
One Electron Energy	-8561.82915164	Eh
Two Electron Energy	3538.68188166	Eh
Potential Energy	-4648.02215779	Eh
Kinetic Energy	2320.90635824	Eh
Virial Ratio	2.00267544
Dispersion correction	-0.019498817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.30329	-27.37233	0.93096
y	18.57518	-17.70270	0.87248
z	13.73988	-12.36893	1.37094
μ [Debye]			4.76028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11579955	Eh
Final Single Point Energy	-2327.13529837
Nuclear Repulsion	2696.03147043	Eh
Dispersion correction	-0.019498817	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License