fluthiacet-methyl_CONF86_gas

Title:	fluthiacet-methyl_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363682
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_CONF86_gas
Cl	-4.362246	-0.209834	0.718314
S	2.231974	-0.178705	1.756099
S	-2.308633	2.274015	0.658285
F	-0.518861	-3.204036	-0.422247
O	4.651051	0.216506	2.776391
O	-4.888438	2.734905	-1.299622
O	-3.617216	1.326865	-2.487676
N	3.572654	-1.183189	-0.207306
N	4.514249	-0.617343	0.651084
N	1.304672	-1.208883	-0.600884
C	5.310881	-1.822604	-1.780982
C	6.333903	-1.172870	-0.858172
C	3.951989	-1.164247	-1.613104
C	5.840990	-1.208532	0.578787
C	2.277271	-0.926852	0.153193
C	4.018061	-0.148765	1.828432
C	-0.002038	-0.925821	-0.244022
C	-0.471048	0.358177	0.010741
C	-0.935244	-1.961205	-0.193447
C	-1.806949	0.616598	0.305458
C	-2.261613	-1.744543	0.102489
C	-2.698454	-0.451091	0.351143
C	-2.564957	2.907093	-1.031935
C	-3.729000	2.227027	-1.703539
C	-6.062824	2.108988	-1.797073
H	5.619899	-1.738694	-2.823748
H	5.226702	-2.888855	-1.555167
H	7.293984	-1.687152	-0.918597
H	6.504281	-0.135355	-1.157838
H	3.975344	-0.130484	-1.978788
H	3.176002	-1.697088	-2.156560
H	5.804077	-2.240183	0.946071
H	6.486058	-0.634997	1.240090
H	0.217944	1.191900	-0.036372
H	-2.948489	-2.578777	0.137811
H	-2.742766	3.976672	-0.910691
H	-1.663128	2.759461	-1.623050
H	-6.897341	2.631420	-1.337465
H	-6.097372	1.054489	-1.523058
H	-6.134360	2.192322	-2.881916

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	1.720821
S2	C16	1.787802
S2	C15	1.769487
S3	C23	1.823001
S3	C20	1.767259
F4	C19	1.330546
O5	C16	1.196965
O6	C24	1.328678
O6	C25	1.420708
O7	C24	1.199024
N8	N9	1.394136
N8	C15	1.368826
N8	C13	1.456201
N9	C16	1.360851
N9	C14	1.454295
N10	C15	1.262586
N10	C17	1.383823
C11	C12	1.523255
C11	H26	1.090823
C11	H27	1.093147
C11	C13	1.519278
C12	H29	1.093282
C12	H28	1.090822
C12	C14	1.519568
C13	H30	1.096784
C13	H31	1.086931
C14	H32	1.095702
C14	H33	1.087371
C17	C18	1.390513
C17	C19	1.394794
C18	H34	1.082600
C18	C20	1.392218
C19	C21	1.376145
C20	C22	1.391700
C21	C22	1.387688
C21	H35	1.081200
C23	H36	1.091016
C23	C24	1.506167
C23	H37	1.088351
C25	H38	1.086551
C25	H40	1.090388
C25	H39	1.090067

Total SCF energy

	Value	Units
Total Energy	-2327.11447442	Eh
Nuclear Repulsion	2702.51176485	Eh
Electronic Energy	-5029.62623927	Eh
One Electron Energy	-8574.80991433	Eh
Two Electron Energy	3545.18367506	Eh
Potential Energy	-4648.02384319	Eh
Kinetic Energy	2320.90936877	Eh
Virial Ratio	2.00267357
Dispersion correction	-0.020914278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.83656	-21.60326	1.23330
y	3.73039	-3.74736	-0.01697
z	-15.89116	14.67258	-1.21858
μ [Debye]			4.40712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11447442	Eh
Final Single Point Energy	-2327.1353887
Nuclear Repulsion	2702.51176485	Eh
Dispersion correction	-0.020914278	Eh

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