fluthiacet-methyl_CONF12_gas

Title:	fluthiacet-methyl_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363734
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_CONF12_gas
Cl	-5.011623	-1.370343	-0.598729
S	1.257340	0.706614	-1.043021
S	-3.594190	0.835688	0.999308
F	-0.585672	-3.598592	-1.403503
O	3.367104	2.294669	-1.261697
O	-0.512682	3.279326	0.779432
O	-2.021851	2.742124	-0.785304
N	2.989456	-0.953179	-0.089936
N	3.669379	0.250609	-0.277721
N	0.835057	-1.768632	0.033550
C	4.980216	-1.985973	0.848733
C	5.710155	-0.660343	0.674409
C	3.488779	-1.753672	1.020535
C	5.103649	0.123357	-0.478395
C	1.637728	-0.851353	-0.294111
C	2.952927	1.235946	-0.881040
C	-0.533276	-1.623429	-0.132275
C	-1.253692	-0.578178	0.443610
C	-1.245842	-2.586610	-0.839443
C	-2.631273	-0.460870	0.300576
C	-2.613152	-2.512182	-0.983323
C	-3.299453	-1.451606	-0.416235
C	-2.345528	2.024061	1.497294
C	-1.628419	2.699589	0.341023
C	0.216385	4.064223	-0.159327
H	5.149361	-2.624231	-0.022842
H	5.358105	-2.525088	1.718787
H	5.639529	-0.069901	1.592065
H	6.770692	-0.823159	0.476999
H	2.932563	-2.687421	1.011133
H	3.282564	-1.245114	1.970347
H	5.511148	1.129754	-0.540749
H	5.297290	-0.383519	-1.430461
H	-0.703502	0.137367	1.038883
H	-3.140863	-3.272180	-1.542870
H	-2.906893	2.794228	2.035009
H	-1.641656	1.617569	2.224928
H	1.117965	4.387269	0.353241
H	-0.359305	4.935415	-0.473953
H	0.492851	3.492056	-1.044032

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	1.723785
S2	C16	1.783661
S2	C15	1.769978
S3	C23	1.794262
S3	C20	1.759687
F4	C19	1.333453
O5	C16	1.198890
O6	C24	1.331603
O6	C25	1.424384
O7	C24	1.193822
N8	C15	1.370848
N8	C13	1.457140
N8	N9	1.395229
N9	C14	1.453820
N9	C16	1.359480
N10	C15	1.262158
N10	C17	1.385972
C11	C12	1.523317
C11	C13	1.519166
C11	H27	1.091072
C11	H26	1.093447
C12	C14	1.520195
C12	H28	1.093482
C12	H29	1.090971
C13	H31	1.096950
C13	H30	1.086900
C14	H32	1.087556
C14	H33	1.095833
C17	C18	1.393984
C17	C19	1.391242
C18	H34	1.081232
C18	C20	1.389946
C19	C21	1.376872
C20	C22	1.393499
C21	C22	1.384709
C21	H35	1.081281
C23	C24	1.519061
C23	H37	1.090927
C23	H36	1.094269
C25	H40	1.089271
C25	H39	1.090589
C25	H38	1.086246

Total SCF energy

	Value	Units
Total Energy	-2327.11374608	Eh
Nuclear Repulsion	2792.50118371	Eh
Electronic Energy	-5119.61492979	Eh
One Electron Energy	-8754.47184671	Eh
Two Electron Energy	3634.85691691	Eh
Potential Energy	-4648.01389551	Eh
Kinetic Energy	2320.90014943	Eh
Virial Ratio	2.00267724
Dispersion correction	-0.022074162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.44932	-36.01190	2.43742
y	10.26888	-10.38620	-0.11733
z	10.61858	-9.26314	1.35544
μ [Debye]			7.09522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11374608	Eh
Final Single Point Energy	-2327.13582024
Nuclear Repulsion	2792.50118371	Eh
Dispersion correction	-0.022074162	Eh

Report data

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