fluthiacet-methyl_CONF22_gas

Title:	fluthiacet-methyl_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363720
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_CONF22_gas
Cl	-4.594157	-0.546228	0.351385
S	1.892893	0.809835	0.259066
S	-2.853217	1.179354	-1.740690
F	-0.462181	-3.182101	1.360279
O	4.235104	2.019523	0.576374
O	-4.117816	3.108875	0.617694
O	-2.347774	2.118759	1.565457
N	3.380147	-1.218997	-0.330304
N	4.245763	-0.218167	0.110114
N	1.145434	-1.767355	-0.278976
C	5.231054	-2.784004	-0.536878
C	6.167842	-1.689076	-0.042812
C	3.826047	-2.568318	-0.001351
C	5.604943	-0.321715	-0.392748
C	2.056473	-0.898652	-0.170935
C	3.669851	0.988134	0.353633
C	-0.191047	-1.431630	-0.172711
C	-0.804892	-0.424333	-0.908566
C	-1.008782	-2.183734	0.671467
C	-2.156402	-0.122379	-0.770672
C	-2.349396	-1.919194	0.827048
C	-2.922202	-0.876044	0.112356
C	-2.291124	2.618601	-0.770340
C	-2.895554	2.588465	0.607846
C	-4.828307	3.034648	1.846262
H	5.205347	-2.788904	-1.629757
H	5.583091	-3.766875	-0.220592
H	6.292288	-1.761954	1.040751
H	7.157886	-1.793964	-0.488566
H	3.114334	-3.255915	-0.449501
H	3.796520	-2.712314	1.085044
H	6.180516	0.480074	0.063206
H	5.607214	-0.171039	-1.477794
H	-0.225123	0.132753	-1.633761
H	-2.939487	-2.512400	1.511606
H	-1.204973	2.616831	-0.696723
H	-2.611902	3.493046	-1.337086
H	-5.801068	3.479547	1.655810
H	-4.323371	3.589271	2.637501
H	-4.956653	2.001080	2.168107

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	1.720856
S2	C16	1.788383
S2	C15	1.769347
S3	C20	1.766634
S3	C23	1.824544
F4	C19	1.330403
O5	C16	1.197033
O6	C25	1.421157
O6	C24	1.328476
O7	C24	1.199044
N8	C15	1.371179
N8	N9	1.394604
N8	C13	1.458665
N9	C16	1.358727
N9	C14	1.452915
N10	C17	1.382094
N10	C15	1.263452
C11	C12	1.523332
C11	H26	1.093192
C11	H27	1.090872
C11	C13	1.518998
C12	C14	1.519535
C12	H28	1.093118
C12	H29	1.090819
C13	H31	1.096294
C13	H30	1.086353
C14	H32	1.087218
C14	H33	1.095460
C17	C18	1.390301
C17	C19	1.395345
C18	C20	1.391679
C18	H34	1.082767
C19	C21	1.375294
C20	C22	1.390755
C21	H35	1.081074
C21	C22	1.388183
C23	H36	1.088644
C23	H37	1.090300
C23	C24	1.505204
C25	H40	1.090101
C25	H39	1.090241
C25	H38	1.086495

Total SCF energy

	Value	Units
Total Energy	-2327.11503739	Eh
Nuclear Repulsion	2744.21091624	Eh
Electronic Energy	-5071.32595363	Eh
One Electron Energy	-8658.32899005	Eh
Two Electron Energy	3587.00303642	Eh
Potential Energy	-4648.03794230	Eh
Kinetic Energy	2320.92290491	Eh
Virial Ratio	2.00266796
Dispersion correction	-0.021588055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.48041	-25.22311	1.25729
y	1.50853	-2.14949	-0.64097
z	-0.67229	0.31469	-0.35760
μ [Debye]			3.70047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11503739	Eh
Final Single Point Energy	-2327.13662545
Nuclear Repulsion	2744.21091624	Eh
Dispersion correction	-0.021588055	Eh

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