fluthiacet-methyl_CONF80_gas

Title:	fluthiacet-methyl_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363686
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_CONF80_gas
Cl	-4.664124	-1.043408	0.473256
S	1.951854	-2.312550	0.365525
S	-3.506291	0.489655	-2.121272
F	-0.006293	-1.083517	2.309814
O	4.340234	-3.470082	0.296244
O	-2.996414	2.735610	0.449375
O	-2.470160	3.596847	-1.547168
N	3.342842	-0.146947	0.232976
N	4.246991	-1.196025	0.070898
N	1.083152	0.266577	0.112552
C	5.113888	1.486515	-0.106360
C	6.090632	0.335054	-0.306955
C	3.705478	1.066179	-0.489326
C	5.615778	-0.892213	0.452867
C	2.035472	-0.556352	0.243871
C	3.728653	-2.443243	0.230550
C	-0.245142	-0.110080	0.185878
C	-1.122870	0.253393	-0.832991
C	-0.801964	-0.754895	1.288467
C	-2.481395	-0.026742	-0.778659
C	-2.146277	-1.049070	1.378735
C	-2.986355	-0.688877	0.339438
C	-4.244178	1.984432	-1.376274
C	-3.148948	2.884556	-0.863004
C	-1.887193	3.395801	1.044795
H	5.124676	1.808131	0.938450
H	5.401764	2.348526	-0.709739
H	6.173638	0.093705	-1.369873
H	7.088414	0.607047	0.040033
H	2.974305	1.824247	-0.222794
H	3.631485	0.890312	-1.569018
H	6.217414	-1.767509	0.220677
H	5.666571	-0.719140	1.533581
H	-0.727841	0.788059	-1.686360
H	-2.529027	-1.548347	2.258203
H	-4.775399	2.478007	-2.189790
H	-4.952887	1.707209	-0.597785
H	-1.924111	3.146033	2.101497
H	-1.947010	4.477520	0.922158
H	-0.944626	3.043316	0.623701

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	1.720031
S2	C15	1.762391
S2	C16	1.786705
S3	C20	1.766264
S3	C23	1.825885
F4	C19	1.335752
O5	C16	1.196973
O6	C25	1.421530
O6	C24	1.329583
O7	C24	1.198412
N8	C15	1.370017
N8	N9	1.394389
N8	C13	1.457704
N9	C16	1.360043
N9	C14	1.453196
N10	C15	1.265453
N10	C17	1.382611
C11	H26	1.093243
C11	H27	1.090872
C11	C13	1.518869
C11	C12	1.523197
C12	H28	1.093130
C12	H29	1.090848
C12	C14	1.519539
C13	H30	1.086425
C13	H31	1.096421
C14	H33	1.095663
C14	H32	1.087208
C17	C18	1.393059
C17	C19	1.393391
C18	H34	1.081737
C18	C20	1.388171
C19	C21	1.379081
C20	C22	1.394112
C21	C22	1.384055
C21	H35	1.081314
C23	H37	1.088653
C23	C24	1.507713
C23	H36	1.089780
C25	H40	1.090870
C25	H39	1.090291
C25	H38	1.086447

Total SCF energy

	Value	Units
Total Energy	-2327.11458090	Eh
Nuclear Repulsion	2751.99208849	Eh
Electronic Energy	-5079.10666939	Eh
One Electron Energy	-8673.34418066	Eh
Two Electron Energy	3594.23751126	Eh
Potential Energy	-4648.04340084	Eh
Kinetic Energy	2320.92881994	Eh
Virial Ratio	2.00266521
Dispersion correction	-0.022216468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.31765	-27.94378	1.37387
y	20.69857	-19.48628	1.21229
z	-2.53559	3.17352	0.63793
μ [Debye]			4.93142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.1145809	Eh
Final Single Point Energy	-2327.13679737
Nuclear Repulsion	2751.99208849	Eh
Dispersion correction	-0.022216468	Eh

Report data

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