fluthiacet-methyl_CONF32_gas

Title:	fluthiacet-methyl_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363713
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_CONF32_gas
Cl	-4.878712	-0.858391	-0.244521
S	1.587623	1.035939	-0.011233
S	-3.187936	0.867292	1.912298
F	-0.571418	-2.986227	-1.640570
O	3.872715	2.374575	-0.187869
O	-2.527040	2.070211	-1.376357
O	-1.230136	2.887120	0.254241
N	3.163057	-0.982908	0.317902
N	3.987407	0.100040	0.010559
N	0.964604	-1.630064	0.123839
C	5.084834	-2.470174	0.427383
C	5.976838	-1.290249	0.064728
C	3.684113	-2.269872	-0.126073
C	5.341198	0.007931	0.532847
C	1.829303	-0.707464	0.167975
C	3.354249	1.300396	-0.089601
C	-0.391723	-1.381553	0.062994
C	-1.067393	-0.485827	0.888886
C	-1.171316	-2.113029	-0.835350
C	-2.445243	-0.300776	0.816233
C	-2.535405	-1.953778	-0.934982
C	-3.175159	-1.046861	-0.103579
C	-3.492885	2.234417	0.743963
C	-2.281015	2.456041	-0.128580
C	-1.447555	2.145328	-2.298667
H	5.492543	-3.401290	0.031219
H	5.033183	-2.579521	1.514011
H	6.961945	-1.391937	0.522414
H	6.126534	-1.251047	-1.017544
H	3.689542	-2.309259	-1.221728
H	2.996685	-3.031227	0.231687
H	5.316778	0.050367	1.627457
H	5.885910	0.876704	0.171420
H	-0.519466	0.080614	1.630784
H	-3.092238	-2.534994	-1.656889
H	-4.387391	2.038746	0.156010
H	-3.658633	3.113703	1.367510
H	-0.621611	1.499941	-1.997497
H	-1.074294	3.164879	-2.400487
H	-1.845367	1.804964	-3.251048

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	1.719732
S2	C15	1.769175
S2	C16	1.788029
S3	C20	1.765597
S3	C23	1.824015
F4	C19	1.330688
O5	C16	1.196797
O6	C24	1.329037
O6	C25	1.421825
O7	C24	1.198636
N8	C15	1.370127
N8	N9	1.395274
N8	C13	1.457700
N9	C16	1.360800
N9	C14	1.453967
N10	C17	1.380247
N10	C15	1.265244
C11	H27	1.093337
C11	H26	1.090940
C11	C13	1.519360
C11	C12	1.522962
C12	H29	1.093279
C12	H28	1.090987
C12	C14	1.519357
C13	H30	1.096376
C13	H31	1.086375
C14	H33	1.087248
C14	H32	1.095704
C17	C18	1.393181
C17	C19	1.396368
C18	H34	1.082355
C18	C20	1.392118
C19	C21	1.376963
C20	C22	1.391213
C21	C22	1.386728
C21	H35	1.081214
C23	C24	1.509661
C23	H37	1.090609
C23	H36	1.088171
C25	H38	1.090601
C25	H39	1.090493
C25	H40	1.086799

Total SCF energy

	Value	Units
Total Energy	-2327.11432503	Eh
Nuclear Repulsion	2808.51619032	Eh
Electronic Energy	-5135.63051535	Eh
One Electron Energy	-8786.79544026	Eh
Two Electron Energy	3651.16492490	Eh
Potential Energy	-4648.02662038	Eh
Kinetic Energy	2320.91229534	Eh
Virial Ratio	2.00267224
Dispersion correction	-0.023281339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.01968	-30.75871	1.26097
y	0.86956	-1.88008	-1.01052
z	-2.02910	1.50012	-0.52899
μ [Debye]			4.32183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11432503	Eh
Final Single Point Energy	-2327.13760637
Nuclear Repulsion	2808.51619032	Eh
Dispersion correction	-0.023281339	Eh

Report data

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