fluthiacet-methyl_CONF27_gas

Title:	fluthiacet-methyl_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363718
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_CONF27_gas
Cl	-4.730857	-0.751208	-0.913925
S	1.893426	0.286711	-1.395306
S	-3.731230	0.367143	1.954792
F	0.006571	-2.085228	-1.838167
O	4.300884	1.197963	-2.049376
O	-2.544155	2.378245	-0.612175
O	-1.876130	3.071614	1.408135
N	3.214178	-1.016759	0.391975
N	4.136147	-0.173013	-0.226611
N	0.939563	-1.243296	0.658460
C	4.921660	-1.837758	1.917276
C	5.919380	-0.899633	1.250222
C	3.509256	-1.292139	1.792646
C	5.512203	-0.641347	-0.190471
C	1.920546	-0.781088	0.009441
C	3.661016	0.534312	-1.286357
C	-0.370841	-1.076772	0.248725
C	-1.301470	-0.504552	1.112949
C	-0.850566	-1.526928	-0.979270
C	-2.643845	-0.378835	0.780452
C	-2.178534	-1.429856	-1.339533
C	-3.077530	-0.861039	-0.454073
C	-4.009111	1.988389	1.161103
C	-2.694298	2.562355	0.695944
C	-1.287667	2.737307	-1.171978
H	4.969758	-2.826436	1.453404
H	5.158727	-1.967871	2.974077
H	5.962020	0.049789	1.790286
H	6.923762	-1.325010	1.266933
H	2.769751	-2.009815	2.136958
H	3.391784	-0.375852	2.383103
H	6.127502	0.127315	-0.651653
H	5.603266	-1.556386	-0.786214
H	-0.959157	-0.140125	2.071846
H	-2.503525	-1.804346	-2.300375
H	-4.726197	1.893879	0.347971
H	-4.429483	2.619960	1.943517
H	-1.104383	3.809222	-1.094020
H	-1.334802	2.450788	-2.218929
H	-0.468481	2.204754	-0.688211

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	1.719598
S2	C16	1.788170
S2	C15	1.764722
S3	C20	1.765776
S3	C23	1.826362
F4	C19	1.335697
O5	C16	1.196688
O6	C24	1.329517
O6	C25	1.421642
O7	C24	1.198315
N8	C13	1.457664
N8	N9	1.394483
N8	C15	1.369437
N9	C14	1.454020
N9	C16	1.359823
N10	C15	1.263800
N10	C17	1.383030
C11	C12	1.523314
C11	H26	1.093149
C11	H27	1.090852
C11	C13	1.519249
C12	C14	1.519244
C12	H28	1.093110
C12	H29	1.090875
C13	H30	1.086498
C13	H31	1.096367
C14	H32	1.087255
C14	H33	1.095673
C17	C18	1.392979
C17	C19	1.393107
C18	H34	1.081420
C18	C20	1.388643
C19	C21	1.379388
C20	C22	1.394509
C21	H35	1.081240
C21	C22	1.384119
C23	H36	1.088268
C23	C24	1.508159
C23	H37	1.089847
C25	H38	1.090262
C25	H39	1.086472
C25	H40	1.090279

Total SCF energy

	Value	Units
Total Energy	-2327.11448313	Eh
Nuclear Repulsion	2789.86594246	Eh
Electronic Energy	-5116.98042559	Eh
One Electron Energy	-8749.09382179	Eh
Two Electron Energy	3632.11339620	Eh
Potential Energy	-4648.03798434	Eh
Kinetic Energy	2320.92350122	Eh
Virial Ratio	2.00266746
Dispersion correction	-0.023038040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.31912	-28.94404	1.37508
y	4.45858	-5.14550	-0.68692
z	11.18773	-10.83741	0.35032
μ [Debye]			4.00721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11448313	Eh
Final Single Point Energy	-2327.13752117
Nuclear Repulsion	2789.86594246	Eh
Dispersion correction	-0.023038040	Eh

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