fluthiacet-methyl_CONF124_gas

Title:	fluthiacet-methyl_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363730
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_CONF124_gas
Cl	-4.719005	-1.011233	-1.175393
S	1.886512	-0.209442	-1.789845
S	-2.933553	1.681881	-1.192847
F	-0.677074	-3.473389	0.447876
O	4.293503	0.524989	-2.633655
O	-2.118868	3.275263	1.380606
O	-3.015570	1.527037	2.449373
N	3.190883	-0.917588	0.322459
N	4.106078	-0.250424	-0.490282
N	0.925942	-1.274731	0.540105
C	4.864772	-1.199550	2.062092
C	5.856102	-0.449727	1.181470
C	3.442303	-0.766955	1.749071
C	5.495697	-0.626083	-0.284244
C	1.905971	-0.877726	-0.150794
C	3.646062	0.096835	-1.722598
C	-0.377695	-1.174005	0.086773
C	-0.966779	0.029681	-0.292391
C	-1.194375	-2.304086	0.080183
C	-2.298010	0.114395	-0.686805
C	-2.515941	-2.257222	-0.305671
C	-3.066479	-1.046744	-0.696931
C	-3.869128	2.144247	0.297972
C	-2.974338	2.262549	1.504311
C	-1.187377	3.452599	2.437799
H	4.959157	-2.276277	1.898644
H	5.067792	-1.016006	3.118143
H	5.850461	0.614709	1.431056
H	6.871992	-0.812277	1.344868
H	2.711690	-1.383079	2.266421
H	3.280900	0.276277	2.047312
H	6.100603	0.009305	-0.926717
H	5.644040	-1.666598	-0.593418
H	-0.383530	0.940866	-0.259787
H	-3.107687	-3.162060	-0.304443
H	-4.330285	3.104778	0.059897
H	-4.654355	1.416998	0.493674
H	-0.547733	2.577465	2.559583
H	-1.685548	3.651984	3.387041
H	-0.580259	4.310196	2.160910

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	1.720764
S2	C16	1.787273
S2	C15	1.770161
S3	C23	1.819787
S3	C20	1.765504
F4	C19	1.330439
O5	C16	1.196880
O6	C24	1.331436
O6	C25	1.420134
O7	C24	1.198257
N8	C13	1.456408
N8	C15	1.369875
N8	N9	1.394001
N9	C14	1.454171
N9	C16	1.360443
N10	C17	1.383880
N10	C15	1.263096
C11	C13	1.519388
C11	H26	1.093144
C11	H27	1.090940
C11	C12	1.523307
C12	H28	1.093320
C12	C14	1.519642
C12	H29	1.090951
C13	H31	1.096965
C13	H30	1.086764
C14	H32	1.087383
C14	H33	1.095566
C17	C18	1.392711
C17	C19	1.394307
C18	H34	1.082359
C18	C20	1.391012
C19	C21	1.377540
C20	C22	1.392441
C21	C22	1.386158
C21	H35	1.081155
C23	C24	1.506618
C23	H36	1.091772
C23	H37	1.088013
C25	H40	1.086615
C25	H39	1.090408
C25	H38	1.090796

Total SCF energy

	Value	Units
Total Energy	-2327.11460574	Eh
Nuclear Repulsion	2731.29876881	Eh
Electronic Energy	-5058.41337456	Eh
One Electron Energy	-8632.07947703	Eh
Two Electron Energy	3573.66610247	Eh
Potential Energy	-4648.02176085	Eh
Kinetic Energy	2320.90715510	Eh
Virial Ratio	2.00267458
Dispersion correction	-0.020894134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.82190	-29.17192	1.64998
y	11.60251	-11.25064	0.35187
z	19.45228	-18.10427	1.34801
μ [Debye]			5.48898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11460574	Eh
Final Single Point Energy	-2327.13549988
Nuclear Repulsion	2731.29876881	Eh
Dispersion correction	-0.020894134	Eh

Report data

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