fluthiacet-methyl_CONF100_gas

Title:	fluthiacet-methyl_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363744
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_CONF100_gas
Cl	-4.408605	-0.347779	0.789208
S	2.186015	0.345110	1.120585
S	-3.379069	0.758861	-2.055698
F	0.202049	-2.113558	1.592979
O	4.631763	0.903407	1.994144
O	-4.609041	3.068058	-0.095092
O	-2.523644	2.810178	0.678310
N	3.472262	-1.082786	-0.600704
N	4.423398	-0.632112	0.313735
N	1.190584	-1.257801	-0.851198
C	5.151481	-2.374691	-1.789255
C	6.182946	-1.904794	-0.771879
C	3.764637	-2.391216	-1.170210
C	5.780572	-0.555052	-0.200287
C	2.187204	-0.776214	-0.240690
C	3.967150	0.258865	1.235435
C	-0.105172	-0.988113	-0.443286
C	-0.992997	-0.326003	-1.282840
C	-0.611541	-1.447616	0.771957
C	-2.316648	-0.092769	-0.928874
C	-1.922160	-1.256034	1.148100
C	-2.775027	-0.572850	0.296411
C	-2.950287	2.483896	-1.649434
C	-3.312193	2.811302	-0.224962
C	-5.084114	3.282375	1.227240
H	5.152768	-1.710506	-2.657851
H	5.391425	-3.375539	-2.151039
H	6.266102	-2.631704	0.040563
H	7.169646	-1.819209	-1.229398
H	2.995344	-2.592775	-1.910749
H	3.696352	-3.159532	-0.390966
H	6.422367	-0.261438	0.626835
H	5.838852	0.221468	-0.971148
H	-0.634562	0.012555	-2.245770
H	-2.270418	-1.635240	2.098663
H	-1.885282	2.647618	-1.801604
H	-3.512637	3.093284	-2.357968
H	-6.154827	3.445580	1.137461
H	-4.620208	4.156339	1.685818
H	-4.900000	2.414300	1.860155

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	1.721070
S2	C16	1.786917
S2	C15	1.763644
S3	C20	1.767412
S3	C23	1.823362
F4	C19	1.333973
O5	C16	1.196990
O6	C25	1.421333
O6	C24	1.328384
O7	C24	1.199046
N8	N9	1.394262
N8	C15	1.369296
N8	C13	1.456643
N9	C16	1.360711
N9	C14	1.453299
N10	C15	1.264080
N10	C17	1.384958
C11	H26	1.093436
C11	H27	1.090943
C11	C12	1.523081
C11	C13	1.518824
C12	H29	1.090974
C12	H28	1.093332
C12	C14	1.520008
C13	H31	1.096446
C13	H30	1.086663
C14	H33	1.095722
C14	H32	1.087309
C17	C18	1.389775
C17	C19	1.394406
C18	H34	1.081819
C18	C20	1.389871
C19	C21	1.376920
C20	C22	1.393525
C21	C22	1.385459
C21	H35	1.081042
C23	H36	1.088208
C23	H37	1.090693
C23	C24	1.505753
C25	H40	1.089970
C25	H39	1.090557
C25	H38	1.086795

Total SCF energy

	Value	Units
Total Energy	-2327.11467394	Eh
Nuclear Repulsion	2727.90687814	Eh
Electronic Energy	-5055.02155209	Eh
One Electron Energy	-8625.79952372	Eh
Two Electron Energy	3570.77797163	Eh
Potential Energy	-4648.04187768	Eh
Kinetic Energy	2320.92720373	Eh
Virial Ratio	2.00266595
Dispersion correction	-0.021216002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.58119	-22.52824	1.05296
y	1.28778	-1.86765	-0.57987
z	-10.14182	9.02634	-1.11548
μ [Debye]			4.16829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11467394	Eh
Final Single Point Energy	-2327.13588995
Nuclear Repulsion	2727.90687814	Eh
Dispersion correction	-0.021216002	Eh

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