fluthiacet-methyl_CONF2_gas

Title:	fluthiacet-methyl_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363723
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_CONF2_gas
Cl	-4.899173	-1.353672	-0.677919
S	1.307779	0.564000	-1.053370
S	-3.619198	1.032138	0.751124
F	-0.446342	-3.676243	-0.754235
O	3.473096	1.911841	-1.782497
O	-1.874124	3.314442	-0.218725
O	-0.291613	2.928200	1.311918
N	2.997547	-0.762972	0.375819
N	3.755781	0.095879	-0.420711
N	0.867708	-1.639564	0.496425
C	5.010922	-1.747024	1.316683
C	5.834748	-0.821739	0.430812
C	3.657900	-2.024624	0.684922
C	5.054790	0.447134	0.129220
C	1.665521	-0.761117	0.061237
C	3.040082	0.982863	-1.162794
C	-0.486931	-1.543857	0.228594
C	-1.243930	-0.434811	0.603138
C	-1.144220	-2.597602	-0.397493
C	-2.605142	-0.344470	0.333264
C	-2.491646	-2.542372	-0.675998
C	-3.213853	-1.417005	-0.316618
C	-2.497847	2.083415	1.691348
C	-1.417941	2.808426	0.913157
C	-0.944061	4.027060	-1.027392
H	5.528698	-2.693992	1.476032
H	4.864868	-1.291349	2.299635
H	6.775837	-0.556681	0.914992
H	6.085265	-1.324553	-0.507106
H	3.769558	-2.618369	-0.229995
H	3.001951	-2.568676	1.359085
H	4.918659	1.041320	1.039553
H	5.561230	1.065369	-0.607973
H	-0.729596	0.351153	1.137552
H	-2.976075	-3.369095	-1.177053
H	-3.157447	2.834738	2.135279
H	-2.041456	1.540901	2.519049
H	-0.579225	4.921182	-0.521729
H	-1.487643	4.311283	-1.923435
H	-0.090993	3.405647	-1.298601

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	1.724776
S2	C16	1.785579
S2	C15	1.768124
S3	C23	1.801841
S3	C20	1.760104
F4	C19	1.333329
O5	C16	1.197720
O6	C24	1.321103
O6	C25	1.423652
O7	C24	1.200821
N8	N9	1.395351
N8	C15	1.368670
N8	C13	1.457181
N9	C14	1.453695
N9	C16	1.360019
N10	C15	1.263948
N10	C17	1.384175
C11	C13	1.518833
C11	H26	1.090978
C11	H27	1.093237
C11	C12	1.523026
C12	H29	1.093284
C12	C14	1.519648
C12	H28	1.091025
C13	H31	1.086627
C13	H30	1.096391
C14	H32	1.095580
C14	H33	1.087267
C17	C18	1.394028
C17	C19	1.390824
C18	H34	1.080684
C18	C20	1.390644
C19	C21	1.377016
C20	C22	1.393990
C21	C22	1.384626
C21	H35	1.081295
C23	C24	1.515724
C23	H37	1.089818
C23	H36	1.093907
C25	H40	1.089694
C25	H38	1.090071
C25	H39	1.085890

Total SCF energy

	Value	Units
Total Energy	-2327.11605889	Eh
Nuclear Repulsion	2780.17810818	Eh
Electronic Energy	-5107.29416707	Eh
One Electron Energy	-8729.94612667	Eh
Two Electron Energy	3622.65195961	Eh
Potential Energy	-4648.02802170	Eh
Kinetic Energy	2320.91196282	Eh
Virial Ratio	2.00267313
Dispersion correction	-0.021486921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.74721	-33.32186	1.42535
y	10.31643	-10.36055	-0.04411
z	8.17603	-7.52648	0.64955
μ [Debye]			3.98299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11605889	Eh
Final Single Point Energy	-2327.13754581
Nuclear Repulsion	2780.17810818	Eh
Dispersion correction	-0.021486921	Eh

Report data

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