fluthiacet-methyl_CONF26_gas

Title:	fluthiacet-methyl_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363719
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_CONF26_gas
Cl	-4.716294	-0.896803	0.660457
S	1.804471	0.354187	1.359198
S	-3.687700	0.496044	-2.074460
F	0.030353	-2.200939	1.568054
O	4.164381	1.002462	2.390448
O	-2.557216	2.371721	0.580270
O	-2.118832	3.377610	-1.369913
N	3.254938	-0.783446	-0.443808
N	4.137985	-0.341703	0.539790
N	1.002339	-1.113773	-0.797514
C	5.073952	-1.812462	-1.685470
C	6.033661	-1.349261	-0.597225
C	3.677844	-2.004970	-1.118379
C	5.496767	-0.100095	0.082241
C	1.937559	-0.618196	-0.107750
C	3.583392	0.398522	1.536002
C	-0.324952	-1.001972	-0.418939
C	-1.248569	-0.371384	-1.248309
C	-0.820081	-1.578747	0.748683
C	-2.602031	-0.309970	-0.938791
C	-2.156515	-1.543724	1.085071
C	-3.049553	-0.915423	0.234269
C	-4.086366	2.015410	-1.146551
C	-2.818806	2.687418	-0.684843
C	-1.323608	2.834221	1.114204
H	5.038202	-1.074602	-2.491351
H	5.411739	-2.751697	-2.125393
H	6.166353	-2.138533	0.147436
H	7.018047	-1.132686	-1.014619
H	2.949838	-2.202370	-1.900549
H	3.656916	-2.844162	-0.413320
H	6.087619	0.168980	0.954444
H	5.504366	0.747927	-0.611321
H	-0.894879	0.087620	-2.161609
H	-2.493455	-2.014648	1.998178
H	-4.598341	2.656096	-1.864182
H	-4.758741	1.789439	-0.321167
H	-1.273821	2.448728	2.128676
H	-1.277095	3.923207	1.133954
H	-0.474943	2.457457	0.542590

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	1.720468
S2	C16	1.788235
S2	C15	1.764987
S3	C20	1.765809
S3	C23	1.824397
F4	C19	1.334814
O5	C16	1.196816
O6	C25	1.421542
O6	C24	1.329889
O7	C24	1.198186
N8	N9	1.393691
N8	C15	1.369573
N8	C13	1.458087
N9	C16	1.359391
N9	C14	1.453965
N10	C15	1.263332
N10	C17	1.384745
C11	H26	1.093234
C11	H27	1.090777
C11	C13	1.519134
C11	C12	1.523113
C12	H29	1.090935
C12	H28	1.093196
C12	C14	1.519982
C13	H30	1.086623
C13	H31	1.096262
C14	H33	1.095549
C14	H32	1.087311
C17	C18	1.392323
C17	C19	1.393256
C18	H34	1.081618
C18	C20	1.389760
C19	C21	1.378564
C20	C22	1.393886
C21	C22	1.384248
C21	H35	1.081232
C23	H37	1.088306
C23	C24	1.507142
C23	H36	1.089767
C25	H40	1.090379
C25	H39	1.090158
C25	H38	1.086387

Total SCF energy

	Value	Units
Total Energy	-2327.11458859	Eh
Nuclear Repulsion	2781.21587174	Eh
Electronic Energy	-5108.33046034	Eh
One Electron Energy	-8731.75438568	Eh
Two Electron Energy	3623.42392534	Eh
Potential Energy	-4648.03685111	Eh
Kinetic Energy	2320.92226252	Eh
Virial Ratio	2.00266805
Dispersion correction	-0.022757829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.92704	-29.41096	1.51608
y	3.81831	-4.65632	-0.83800
z	-7.99136	7.77888	-0.21248
μ [Debye]			4.43606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11458859	Eh
Final Single Point Energy	-2327.13734642
Nuclear Repulsion	2781.21587174	Eh
Dispersion correction	-0.022757829	Eh

Report data

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