fluthiacet-methyl_CONF65_gas

Title:	fluthiacet-methyl_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363694
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_CONF65_gas
Cl	-4.325158	-0.206976	0.748237
S	2.249391	-0.129794	1.723785
S	-2.333306	2.328310	0.661976
F	-0.436470	-3.096343	-0.502615
O	4.646969	0.006393	2.855469
O	-4.963806	2.725806	-1.229591
O	-3.695339	1.355489	-2.463562
N	3.610075	-0.912727	-0.325462
N	4.519257	-0.827238	0.729896
N	1.339077	-1.058039	-0.677905
C	5.344701	-1.740406	-1.814780
C	6.328209	-1.667883	-0.654061
C	3.929365	-1.945554	-1.303411
C	5.897678	-0.593783	0.331202
C	2.308762	-0.747017	0.069231
C	4.021585	-0.306855	1.884191
C	0.031584	-0.810121	-0.299439
C	-0.461095	0.459221	-0.018598
C	-0.877366	-1.866664	-0.249025
C	-1.798333	0.684124	0.297650
C	-2.202367	-1.684349	0.073042
C	-2.663608	-0.404260	0.346081
C	-2.639197	2.949220	-1.024434
C	-3.805398	2.247087	-1.669659
C	-6.138020	2.076136	-1.695910
H	5.388688	-0.817895	-2.399958
H	5.599485	-2.559615	-2.488586
H	6.375945	-2.632052	-0.141054
H	7.334323	-1.443119	-1.010772
H	3.196952	-1.862557	-2.101763
H	3.819457	-2.935962	-0.846356
H	6.502403	-0.609878	1.234588
H	5.985550	0.399888	-0.122136
H	0.208092	1.309128	-0.068149
H	-2.869601	-2.534027	0.109778
H	-2.834508	4.015625	-0.903781
H	-1.748147	2.816253	-1.634847
H	-6.969826	2.575760	-1.207159
H	-6.139813	1.019410	-1.429149
H	-6.244770	2.165613	-2.777189

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	1.720872
S2	C16	1.788226
S2	C15	1.766929
S3	C23	1.822931
S3	C20	1.766997
F4	C19	1.330717
O5	C16	1.196917
O6	C24	1.328435
O6	C25	1.420670
O7	C24	1.198892
N8	N9	1.395601
N8	C15	1.369912
N8	C13	1.457759
N9	C16	1.360468
N9	C14	1.453789
N10	C15	1.263026
N10	C17	1.383560
C11	H27	1.090886
C11	C13	1.518802
C11	C12	1.523094
C11	H26	1.093341
C12	H29	1.090884
C12	H28	1.093196
C12	C14	1.519800
C13	H30	1.086592
C13	H31	1.096306
C14	H33	1.095728
C14	H32	1.087225
C17	C18	1.390264
C17	C19	1.394638
C18	H34	1.082870
C18	C20	1.392408
C19	C21	1.375716
C20	C22	1.391268
C21	C22	1.387776
C21	H35	1.080973
C23	H36	1.090836
C23	C24	1.506430
C23	H37	1.088235
C25	H40	1.090214
C25	H38	1.086463
C25	H39	1.089878

Total SCF energy

	Value	Units
Total Energy	-2327.11519477	Eh
Nuclear Repulsion	2702.42648557	Eh
Electronic Energy	-5029.54168034	Eh
One Electron Energy	-8574.63567312	Eh
Two Electron Energy	3545.09399278	Eh
Potential Energy	-4648.03342816	Eh
Kinetic Energy	2320.91823339	Eh
Virial Ratio	2.00267005
Dispersion correction	-0.020949125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.45023	-21.25667	1.19356
y	2.41864	-2.48030	-0.06167
z	-15.18428	13.99945	-1.18484
μ [Debye]			4.27764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11519477	Eh
Final Single Point Energy	-2327.1361439
Nuclear Repulsion	2702.42648557	Eh
Dispersion correction	-0.020949125	Eh

Report data

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