fluthiacet-methyl_CONF84_gas

Title:	fluthiacet-methyl_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363684
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_CONF84_gas
Cl	-4.580510	-0.638511	1.144140
S	1.983650	-1.353486	1.745753
S	-3.287592	2.301694	0.798664
F	-0.138806	-2.546566	-0.173097
O	4.395556	-1.879086	2.718354
O	-3.284520	0.899398	-2.360404
O	-2.494166	2.992360	-2.353087
N	3.329794	-0.434077	-0.250571
N	4.267994	-0.749557	0.732479
N	1.069631	-0.046513	-0.467304
C	5.075198	0.420780	-1.710955
C	6.093944	0.093333	-0.626880
C	3.711297	0.687765	-1.098176
C	5.597037	-1.059181	0.230572
C	2.036006	-0.540921	0.182713
C	3.767484	-1.373791	1.833814
C	-0.238536	-0.204221	-0.043335
C	-1.032871	0.915569	0.186359
C	-0.852569	-1.447926	0.087333
C	-2.366946	0.814302	0.556141
C	-2.174114	-1.587749	0.457972
C	-2.929525	-0.452992	0.699578
C	-4.200410	2.356797	-0.782824
C	-3.237454	2.155139	-1.925906
C	-2.307954	0.514424	-3.318725
H	5.384622	1.297675	-2.281385
H	4.999498	-0.411168	-2.416227
H	7.055045	-0.176733	-1.066721
H	6.263086	0.968634	0.005818
H	3.724043	1.611734	-0.507918
H	2.941612	0.786755	-1.858862
H	5.563453	-1.986423	-0.352344
H	6.237682	-1.223420	1.093666
H	-0.594499	1.895344	0.053345
H	-2.605705	-2.574876	0.550984
H	-5.000932	1.619092	-0.780803
H	-4.628938	3.357570	-0.832723
H	-2.489001	-0.537288	-3.522149
H	-1.298291	0.637930	-2.925200
H	-2.400737	1.086726	-4.241711

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	1.719827
S2	C16	1.786122
S2	C15	1.762412
S3	C23	1.826849
S3	C20	1.765996
F4	C19	1.335774
O5	C16	1.196749
O6	C24	1.329620
O6	C25	1.421360
O7	C24	1.198290
N8	N9	1.395039
N8	C15	1.368590
N8	C13	1.456883
N9	C16	1.361292
N9	C14	1.454006
N10	C15	1.265244
N10	C17	1.384168
C11	H27	1.093287
C11	H26	1.090907
C11	C13	1.518883
C11	C12	1.523248
C12	H28	1.090922
C12	H29	1.093191
C12	C14	1.520010
C13	H31	1.086673
C13	H30	1.096488
C14	H32	1.095763
C14	H33	1.087351
C17	C19	1.393166
C17	C18	1.391998
C18	H34	1.081583
C18	C20	1.388074
C19	C21	1.379639
C20	C22	1.393952
C21	H35	1.081361
C21	C22	1.384447
C23	H36	1.088599
C23	H37	1.089804
C23	C24	1.508173
C25	H39	1.090658
C25	H38	1.086397
C25	H40	1.089973

Total SCF energy

	Value	Units
Total Energy	-2327.11444259	Eh
Nuclear Repulsion	2757.47772102	Eh
Electronic Energy	-5084.59216361	Eh
One Electron Energy	-8684.34036063	Eh
Two Electron Energy	3599.74819702	Eh
Potential Energy	-4648.04527999	Eh
Kinetic Energy	2320.93083741	Eh
Virial Ratio	2.00266428
Dispersion correction	-0.022432611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.08640	-26.85426	1.23214
y	9.28009	-9.40427	-0.12418
z	-19.51455	18.05290	-1.46164
μ [Debye]			4.86938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11444259	Eh
Final Single Point Energy	-2327.1368752
Nuclear Repulsion	2757.47772102	Eh
Dispersion correction	-0.022432611	Eh

Report data

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