fluthiacet-methyl_CONF7_gas

Title:	fluthiacet-methyl_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363690
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_CONF7_gas
Cl	-4.823056	-1.538647	0.741533
S	1.520433	0.234530	1.394258
S	-3.464476	1.182592	0.183233
F	-0.432943	-3.843353	-0.014542
O	3.779704	1.268707	2.322568
O	-2.567974	4.033776	-1.102987
O	-0.663213	2.870174	-1.200964
N	3.082342	-0.774768	-0.394418
N	3.915175	-0.164676	0.544756
N	0.921551	-1.554377	-0.585428
C	5.005506	-1.554865	-1.661579
C	5.911099	-0.910993	-0.619752
C	3.670801	-1.938033	-1.045453
C	5.205385	0.266312	0.031437
C	1.768177	-0.812037	-0.011845
C	3.275875	0.540912	1.516275
C	-0.418630	-1.504874	-0.248878
C	-1.151218	-0.319573	-0.226733
C	-1.101855	-2.690608	0.012495
C	-2.502099	-0.294617	0.105653
C	-2.445311	-2.702540	0.309430
C	-3.141391	-1.504952	0.361854
C	-2.224367	2.451686	0.581767
C	-1.705691	3.127002	-0.662734
C	-2.237656	4.697530	-2.316796
H	4.836205	-0.861210	-2.489364
H	5.471224	-2.447400	-2.081512
H	6.179798	-1.642112	0.147111
H	6.840371	-0.563659	-1.073565
H	2.961425	-2.272096	-1.797636
H	3.795264	-2.747971	-0.317139
H	5.771580	0.659206	0.872417
H	5.061670	1.076275	-0.692330
H	-0.650670	0.592732	-0.523332
H	-2.945468	-3.638904	0.514540
H	-2.741084	3.169211	1.219876
H	-1.406655	2.012377	1.151350
H	-3.041595	5.404954	-2.498551
H	-2.174646	3.996099	-3.148671
H	-1.291784	5.233284	-2.237027

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	1.724323
S2	C15	1.770256
S2	C16	1.786151
S3	C20	1.764748
S3	C23	1.818598
F4	C19	1.333040
O5	C16	1.197346
O6	C24	1.326497
O6	C25	1.422326
O7	C24	1.201005
N8	C15	1.369226
N8	N9	1.395661
N8	C13	1.457160
N9	C16	1.360297
N9	C14	1.453922
N10	C17	1.382679
N10	C15	1.263662
C11	C13	1.519166
C11	H27	1.090805
C11	H26	1.093183
C11	C12	1.523179
C12	H28	1.093075
C12	C14	1.519252
C12	H29	1.090932
C13	H31	1.096327
C13	H30	1.086550
C14	H33	1.095688
C14	H32	1.087286
C17	C19	1.393226
C17	C18	1.393598
C18	C20	1.391396
C18	H34	1.082044
C19	C21	1.375931
C20	C22	1.392567
C21	H35	1.081205
C21	C22	1.386179
C23	H37	1.089068
C23	C24	1.507932
C23	H36	1.090423
C25	H39	1.089950
C25	H38	1.086187
C25	H40	1.089986

Total SCF energy

	Value	Units
Total Energy	-2327.11663485	Eh
Nuclear Repulsion	2723.38880743	Eh
Electronic Energy	-5050.50544228	Eh
One Electron Energy	-8616.49987388	Eh
Two Electron Energy	3565.99443160	Eh
Potential Energy	-4648.01485664	Eh
Kinetic Energy	2320.89822179	Eh
Virial Ratio	2.00267931
Dispersion correction	-0.020145029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.99903	-30.69565	1.30337
y	13.64112	-13.23434	0.40678
z	-13.50980	12.48233	-1.02746
μ [Debye]			4.34337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11663485	Eh
Final Single Point Energy	-2327.13677988
Nuclear Repulsion	2723.38880743	Eh
Dispersion correction	-0.020145029	Eh

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