fluthiacet-methyl_CONF60_gas

Title:	fluthiacet-methyl_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363696
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_CONF60_gas
Cl	-4.713271	-0.650726	1.094709
S	1.884338	0.007132	1.846571
S	-2.881125	2.014475	1.085280
F	-0.687435	-3.209392	-0.419880
O	4.304151	0.491066	2.822697
O	-3.040864	1.162168	-2.312197
O	-1.855733	3.008485	-1.875836
N	3.209139	-0.612968	-0.276649
N	4.163867	-0.384801	0.714188
N	0.957043	-1.041424	-0.502492
C	4.937338	-1.162844	-1.893108
C	5.979298	-0.928256	-0.806684
C	3.614415	-1.588461	-1.279418
C	5.456693	0.063242	0.219447
C	1.923463	-0.608121	0.189333
C	3.670131	0.078121	1.895793
C	-0.349931	-0.913714	-0.069424
C	-0.921147	0.304554	0.291823
C	-1.188656	-2.027664	-0.067023
C	-2.258528	0.417783	0.658096
C	-2.515597	-1.952173	0.295113
C	-3.050133	-0.726717	0.662737
C	-3.724620	2.437907	-0.476117
C	-2.767769	2.270564	-1.630347
C	-2.125685	0.802152	-3.338627
H	4.789332	-0.248557	-2.473921
H	5.270160	-1.934378	-2.588778
H	6.221870	-1.871193	-0.309724
H	6.905793	-0.542752	-1.234701
H	2.820804	-1.629946	-2.020398
H	3.699417	-2.579290	-0.818063
H	6.120815	0.141604	1.076731
H	5.354077	1.059040	-0.226086
H	-0.324400	1.206932	0.247751
H	-3.124670	-2.845462	0.292379
H	-4.625171	1.837869	-0.593381
H	-4.001300	3.487733	-0.376911
H	-1.128508	0.624554	-2.934089
H	-2.062147	1.569254	-4.110547
H	-2.508255	-0.118391	-3.770104

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	1.720001
S2	C15	1.768193
S2	C16	1.787881
S3	C23	1.824483
S3	C20	1.766222
F4	C19	1.331244
O5	C16	1.196518
O6	C24	1.329677
O6	C25	1.421521
O7	C24	1.198583
N8	C15	1.367525
N8	C13	1.456496
N8	N9	1.394749
N9	C16	1.361713
N9	C14	1.454961
N10	C15	1.265046
N10	C17	1.382765
C11	H27	1.090868
C11	C13	1.519174
C11	C12	1.523492
C11	H26	1.093238
C12	H28	1.093133
C12	C14	1.519582
C12	H29	1.090965
C13	H31	1.096274
C13	H30	1.086550
C14	H33	1.095739
C14	H32	1.087260
C17	C18	1.393185
C17	C19	1.394400
C18	H34	1.082744
C18	C20	1.391246
C19	C21	1.377539
C20	C22	1.391596
C21	H35	1.081177
C21	C22	1.386585
C23	C24	1.508580
C23	H37	1.090196
C23	H36	1.088480
C25	H38	1.090667
C25	H39	1.090111
C25	H40	1.086247

Total SCF energy

	Value	Units
Total Energy	-2327.11522682	Eh
Nuclear Repulsion	2759.41260605	Eh
Electronic Energy	-5086.52783287	Eh
One Electron Energy	-8688.24950509	Eh
Two Electron Energy	3601.72167222	Eh
Potential Energy	-4648.02849558	Eh
Kinetic Energy	2320.91326876	Eh
Virial Ratio	2.00267221
Dispersion correction	-0.022188833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.02180	-27.91015	1.11165
y	2.62905	-3.52519	-0.89614
z	-20.32044	18.61109	-1.70935
μ [Debye]			5.66125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11522682	Eh
Final Single Point Energy	-2327.13741565
Nuclear Repulsion	2759.41260605	Eh
Dispersion correction	-0.022188833	Eh

Report data

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