fluthiacet-methyl_CONF120_gas

Title:	fluthiacet-methyl_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363733
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_CONF120_gas
Cl	-4.770334	-0.945228	0.920025
S	1.800048	-0.102998	1.912174
S	-2.955962	1.728977	1.043017
F	-0.659167	-3.464428	-0.413520
O	4.155995	0.673627	2.853138
O	-1.809983	2.900053	-1.526315
O	-3.125760	1.533481	-2.707337
N	3.222356	-0.938346	-0.072033
N	4.092236	-0.225026	0.751004
N	0.972628	-1.289563	-0.412967
C	4.999751	-1.347113	-1.680381
C	5.939243	-0.538405	-0.794963
C	3.563229	-0.891122	-1.487191
C	5.489160	-0.616558	0.654295
C	1.911262	-0.861604	0.316539
C	3.561823	0.193582	1.931890
C	-0.356954	-1.165093	-0.050253
C	-0.956574	0.048504	0.278936
C	-1.185950	-2.286044	-0.090692
C	-2.309881	0.149876	0.586577
C	-2.530022	-2.221381	0.203605
C	-3.090971	-1.002108	0.551068
C	-3.801144	2.174917	-0.501806
C	-2.893662	2.150926	-1.707245
C	-0.870048	2.927693	-2.590340
H	5.268429	-1.239556	-2.732533
H	5.077781	-2.410146	-1.435909
H	6.961812	-0.910353	-0.871483
H	5.951729	0.506631	-1.115872
H	3.426685	0.128279	-1.869051
H	2.861940	-1.541919	-2.002937
H	5.613057	-1.634745	1.039343
H	6.057782	0.058421	1.289450
H	-0.365161	0.954747	0.276778
H	-3.131259	-3.119295	0.167312
H	-4.647900	1.515804	-0.681372
H	-4.181635	3.186399	-0.340006
H	-0.474975	1.933080	-2.800501
H	-0.063882	3.576950	-2.259322
H	-1.306796	3.329472	-3.505201

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	1.720356
S2	C15	1.770283
S2	C16	1.786673
S3	C23	1.816500
S3	C20	1.766159
F4	C19	1.330529
O5	C16	1.196738
O6	C24	1.329770
O6	C25	1.419997
O7	C24	1.198037
N8	C15	1.369615
N8	C13	1.456399
N8	N9	1.393882
N9	C16	1.360538
N9	C14	1.453976
N10	C15	1.263472
N10	C17	1.383778
C11	H27	1.093570
C11	H26	1.091229
C11	C13	1.519489
C11	C12	1.523358
C12	H29	1.093270
C12	C14	1.519550
C12	H28	1.090802
C13	H31	1.086893
C13	H30	1.097105
C14	H33	1.087359
C14	H32	1.095590
C17	C19	1.394776
C17	C18	1.393100
C18	H34	1.082151
C18	C20	1.391531
C19	C21	1.377433
C20	C22	1.392275
C21	H35	1.081227
C21	C22	1.386370
C23	H36	1.087966
C23	C24	1.509034
C23	H37	1.092725
C25	H39	1.086743
C25	H38	1.090644
C25	H40	1.090480

Total SCF energy

	Value	Units
Total Energy	-2327.11409089	Eh
Nuclear Repulsion	2741.27409619	Eh
Electronic Energy	-5068.38818707	Eh
One Electron Energy	-8651.92051701	Eh
Two Electron Energy	3583.53232993	Eh
Potential Energy	-4648.02480072	Eh
Kinetic Energy	2320.91070983	Eh
Virial Ratio	2.00267282
Dispersion correction	-0.021217872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.40164	-30.50746	1.89417
y	9.58034	-9.41415	0.16619
z	-17.67898	16.48256	-1.19642
μ [Debye]			5.71025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11409089	Eh
Final Single Point Energy	-2327.13530876
Nuclear Repulsion	2741.27409619	Eh
Dispersion correction	-0.021217872	Eh

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