fluthiacet-methyl_CONF3_gas

Title:	fluthiacet-methyl_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363715
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_CONF3_gas
Cl	-4.907232	-1.348166	0.718430
S	1.259167	0.460367	1.104476
S	-3.617577	1.058289	-0.674015
F	-0.477934	-3.717681	0.683513
O	3.404951	1.805458	1.889257
O	-1.766011	3.216676	0.362099
O	-0.270072	2.942215	-1.275938
N	2.961119	-0.766203	-0.396763
N	3.710939	0.063617	0.437520
N	0.838648	-1.662868	-0.553774
C	4.980825	-1.656337	-1.413301
C	5.797023	-0.763484	-0.487574
C	3.640972	-1.995696	-0.782571
C	4.995690	0.470678	-0.107545
C	1.631211	-0.799630	-0.078987
C	2.984445	0.900933	1.226105
C	-0.514266	-1.571264	-0.268837
C	-1.265576	-0.448165	-0.611137
C	-1.171242	-2.628338	0.350420
C	-2.619661	-0.345521	-0.313375
C	-2.514147	-2.564502	0.649922
C	-3.229660	-1.424522	0.324833
C	-2.491946	2.119868	-1.597065
C	-1.372355	2.789919	-0.824322
C	-0.794299	3.886871	1.159240
H	4.813360	-1.150536	-2.367889
H	5.515651	-2.582026	-1.630327
H	6.070480	-1.311382	0.418057
H	6.725717	-0.452187	-0.967996
H	2.987157	-2.513941	-1.478931
H	3.774864	-2.636685	0.096574
H	5.499286	1.057953	0.656401
H	4.836231	1.110414	-0.982531
H	-0.750654	0.341130	-1.140191
H	-2.999486	-3.394695	1.144298
H	-2.070476	1.602164	-2.458524
H	-3.142648	2.904643	-1.994245
H	-0.449959	4.804368	0.681642
H	0.067906	3.250686	1.357160
H	-1.292404	4.126719	2.093935

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	1.724818
S2	C16	1.784790
S2	C15	1.768218
S3	C23	1.801670
S3	C20	1.759710
F4	C19	1.333527
O5	C16	1.197815
O6	C24	1.320864
O6	C25	1.424366
O7	C24	1.200908
N8	N9	1.395299
N8	C13	1.456949
N8	C15	1.367755
N9	C16	1.360426
N9	C14	1.453747
N10	C15	1.264420
N10	C17	1.385625
C11	C13	1.519273
C11	H27	1.090889
C11	H26	1.093214
C11	C12	1.523265
C12	H29	1.090955
C12	C14	1.519774
C12	H28	1.093224
C13	H31	1.096216
C13	H30	1.086724
C14	H33	1.095577
C14	H32	1.087251
C17	C19	1.390145
C17	C18	1.393911
C18	H34	1.080754
C18	C20	1.390232
C19	C21	1.377378
C20	C22	1.394149
C21	H35	1.081287
C21	C22	1.384629
C23	C24	1.516438
C23	H36	1.089847
C23	H37	1.094092
C25	H39	1.089633
C25	H38	1.090170
C25	H40	1.085951

Total SCF energy

	Value	Units
Total Energy	-2327.11590507	Eh
Nuclear Repulsion	2788.20999480	Eh
Electronic Energy	-5115.32589986	Eh
One Electron Energy	-8745.95029536	Eh
Two Electron Energy	3630.62439550	Eh
Potential Energy	-4648.02662420	Eh
Kinetic Energy	2320.91071914	Eh
Virial Ratio	2.00267360
Dispersion correction	-0.021704084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.06046	-33.59099	1.46947
y	10.69777	-10.72208	-0.02432
z	-8.37070	7.71114	-0.65956
μ [Debye]			4.09454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11590507	Eh
Final Single Point Energy	-2327.13760915
Nuclear Repulsion	2788.2099948	Eh
Dispersion correction	-0.021704084	Eh

Report data

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