fluthiacet-methyl_CONF85_gas

Title:	fluthiacet-methyl_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363683
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_CONF85_gas
Cl	-4.721044	-0.911797	-0.854265
S	1.895417	-0.607319	-1.779549
S	-2.890967	1.648792	-1.572249
F	-0.682634	-2.982738	1.260925
O	4.310395	-0.305755	-2.840161
O	-2.999155	1.702067	1.887617
O	-1.932333	3.470170	1.026405
N	3.226993	-0.727143	0.426489
N	4.150875	-0.387942	-0.560387
N	0.954498	-0.872400	0.772102
C	4.937978	-0.596089	2.147021
C	5.939168	-0.196981	1.070875
C	3.532166	-0.186134	1.743559
C	5.523347	-0.773172	-0.272293
C	1.933507	-0.756017	-0.018921
C	3.670212	-0.400256	-1.833647
C	-0.352513	-0.862433	0.315922
C	-0.923221	0.214994	-0.356453
C	-1.189802	-1.937260	0.611766
C	-2.262971	0.227637	-0.732741
C	-2.518808	-1.959944	0.250084
C	-3.054832	-0.875033	-0.426798
C	-3.749126	2.470975	-0.187575
C	-2.793792	2.638798	0.966342
C	-2.056674	1.633220	2.949181
H	4.968232	-1.677531	2.304204
H	5.185309	-0.126074	3.099944
H	5.996370	0.892179	0.996677
H	6.939379	-0.555554	1.318162
H	2.786273	-0.581730	2.427789
H	3.436715	0.906167	1.728495
H	6.141856	-0.393321	-1.081790
H	5.604522	-1.865780	-0.263278
H	-0.321912	1.090688	-0.564899
H	-3.127698	-2.819537	0.493829
H	-4.038633	3.449028	-0.571132
H	-4.641261	1.911504	0.087891
H	-2.385369	0.818554	3.588047
H	-2.024828	2.559282	3.523320
H	-1.056042	1.415175	2.573804

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	1.720564
S2	C15	1.767307
S2	C16	1.787652
S3	C23	1.824759
S3	C20	1.766022
F4	C19	1.331034
O5	C16	1.196593
O6	C24	1.329807
O6	C25	1.421242
O7	C24	1.198707
N8	C15	1.368331
N8	N9	1.393750
N8	C13	1.456192
N9	C16	1.361022
N9	C14	1.454331
N10	C15	1.264010
N10	C17	1.384369
C11	H26	1.093224
C11	H27	1.090939
C11	C13	1.518931
C11	C12	1.523075
C12	H29	1.090939
C12	H28	1.093182
C12	C14	1.519541
C13	H31	1.096567
C13	H30	1.086749
C14	H33	1.095656
C14	H32	1.087256
C17	C19	1.394213
C17	C18	1.392352
C18	H34	1.082526
C18	C20	1.391647
C19	C21	1.377529
C20	C22	1.391591
C21	C22	1.386551
C21	H35	1.081230
C23	C24	1.507432
C23	H36	1.089733
C23	H37	1.088483
C25	H40	1.090741
C25	H39	1.090064
C25	H38	1.086219

Total SCF energy

	Value	Units
Total Energy	-2327.11444736	Eh
Nuclear Repulsion	2760.95890787	Eh
Electronic Energy	-5088.07335523	Eh
One Electron Energy	-8691.27459026	Eh
Two Electron Energy	3603.20123503	Eh
Potential Energy	-4648.03233242	Eh
Kinetic Energy	2320.91788506	Eh
Virial Ratio	2.00266988
Dispersion correction	-0.022350065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.10975	-27.95503	1.15472
y	9.22271	-9.59202	-0.36930
z	18.79054	-16.93004	1.86050
μ [Debye]			5.64441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11444736	Eh
Final Single Point Energy	-2327.13679743
Nuclear Repulsion	2760.95890787	Eh
Dispersion correction	-0.022350065	Eh

Report data

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