fluthiacet-methyl_CONF109_gas

Title:	fluthiacet-methyl_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363741
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_CONF109_gas
Cl	-4.710945	-1.053033	-1.205119
S	1.879764	-0.132571	-1.758356
S	-2.960395	1.661092	-1.157992
F	-0.643977	-3.500040	0.380739
O	4.305176	0.475582	-2.644291
O	-2.308667	3.476835	1.383762
O	-2.820175	1.560122	2.417078
N	3.159833	-0.722199	0.401882
N	4.135978	-0.439598	-0.554640
N	0.926811	-1.276025	0.536265
C	4.859137	-1.207859	2.070347
C	5.923714	-0.918460	1.019851
C	3.575383	-1.685620	1.412593
C	5.390172	0.060336	-0.012358
C	1.892124	-0.778857	-0.110845
C	3.660399	0.018742	-1.745478
C	-0.373576	-1.188373	0.075172
C	-0.977282	0.014860	-0.281471
C	-1.174710	-2.329243	0.036771
C	-2.306688	0.092091	-0.681475
C	-2.494061	-2.290744	-0.357004
C	-3.059305	-1.078531	-0.722584
C	-3.895075	2.097493	0.343729
C	-2.968715	2.327009	1.508079
C	-1.348606	3.771418	2.387757
H	5.202995	-1.970373	2.770568
H	4.654600	-0.306108	2.653837
H	6.819641	-0.498742	1.479613
H	6.220891	-1.844753	0.521560
H	3.716871	-2.669464	0.950576
H	2.761366	-1.764891	2.128066
H	5.227961	1.044667	0.441098
H	6.077531	0.180093	-0.846155
H	-0.407574	0.933156	-0.218495
H	-3.073463	-3.203205	-0.381503
H	-4.441198	3.006710	0.087811
H	-4.608673	1.311634	0.582329
H	-1.806210	3.845730	3.374678
H	-0.915953	4.730391	2.116136
H	-0.562730	3.016166	2.426174

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	1.720873
S2	C16	1.787099
S2	C15	1.769783
S3	C23	1.821878
S3	C20	1.765266
F4	C19	1.330698
O5	C16	1.196789
O6	C24	1.331622
O6	C25	1.420036
O7	C24	1.198524
N8	N9	1.395585
N8	C15	1.368644
N8	C13	1.456845
N9	C14	1.454994
N9	C16	1.361744
N10	C17	1.382496
N10	C15	1.264024
C11	C12	1.523357
C11	H26	1.090860
C11	C13	1.519513
C11	H27	1.093367
C12	H29	1.092990
C12	C14	1.519264
C12	H28	1.090976
C13	H31	1.086650
C13	H30	1.096097
C14	H32	1.095829
C14	H33	1.087208
C17	C18	1.392632
C17	C19	1.394588
C18	H34	1.082497
C18	C20	1.390427
C19	C21	1.377399
C20	C22	1.392292
C21	C22	1.386582
C21	H35	1.081153
C23	C24	1.505500
C23	H36	1.091064
C23	H37	1.087992
C25	H39	1.086552
C25	H38	1.090384
C25	H40	1.090634

Total SCF energy

	Value	Units
Total Energy	-2327.11556289	Eh
Nuclear Repulsion	2722.35254732	Eh
Electronic Energy	-5049.46811021	Eh
One Electron Energy	-8614.28564100	Eh
Two Electron Energy	3564.81753079	Eh
Potential Energy	-4648.02182065	Eh
Kinetic Energy	2320.90625776	Eh
Virial Ratio	2.00267538
Dispersion correction	-0.020607803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.49781	-28.96592	1.53189
y	11.07030	-10.74716	0.32314
z	19.14082	-17.78980	1.35102
μ [Debye]			5.25627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11556289	Eh
Final Single Point Energy	-2327.13617069
Nuclear Repulsion	2722.35254732	Eh
Dispersion correction	-0.020607803	Eh

Report data

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