fluthiacet-methyl_CONF48_gas

Title:	fluthiacet-methyl_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363704
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_CONF48_gas
Cl	-4.662224	-1.613135	-0.759697
S	1.879997	-1.067572	-1.596433
S	-3.910840	1.116647	0.392293
F	0.069259	-3.167492	-0.149188
O	4.289399	-0.871966	-2.695224
O	-3.104801	4.156059	0.025024
O	-1.155461	3.479136	0.884063
N	3.196041	-0.733897	0.595832
N	4.114328	-0.547251	-0.438402
N	0.917237	-0.745999	0.936403
C	4.892948	-0.198577	2.255535
C	5.878645	0.041996	1.120079
C	3.470234	0.057067	1.788624
C	5.500632	-0.801606	-0.085915
C	1.904488	-0.850503	0.153552
C	3.644784	-0.806136	-1.688163
C	-0.379372	-0.949719	0.495393
C	-1.324162	0.066041	0.629149
C	-0.808805	-2.166833	-0.025929
C	-2.651088	-0.111258	0.257796
C	-2.114518	-2.373525	-0.412452
C	-3.029185	-1.346638	-0.271606
C	-3.184578	2.348600	1.506067
C	-2.347486	3.376607	0.784663
C	-2.436618	5.133334	-0.763139
H	4.978404	-1.228339	2.612626
H	5.109499	0.454025	3.102704
H	5.876770	1.098596	0.838966
H	6.895376	-0.207516	1.427542
H	2.742403	-0.241072	2.538438
H	3.316437	1.120985	1.572726
H	6.104477	-0.554937	-0.955823
H	5.635955	-1.866612	0.133869
H	-0.970292	1.009687	1.019636
H	-2.416365	-3.331254	-0.813072
H	-4.045568	2.832535	1.970959
H	-2.606029	1.866490	2.292439
H	-1.740204	4.671375	-1.462527
H	-1.891416	5.844956	-0.143367
H	-3.213896	5.652955	-1.315573

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	1.725129
S2	C16	1.786403
S2	C15	1.763566
S3	C20	1.764317
S3	C23	1.812638
F4	C19	1.336977
O5	C16	1.197512
O6	C24	1.325942
O6	C25	1.422229
O7	C24	1.200548
N8	C15	1.370152
N8	N9	1.395610
N8	C13	1.457243
N9	C16	1.359925
N9	C14	1.452853
N10	C15	1.264295
N10	C17	1.384625
C11	H27	1.091091
C11	C13	1.519037
C11	C12	1.522739
C11	H26	1.093264
C12	H29	1.091115
C12	H28	1.093358
C12	C14	1.519533
C13	H31	1.096443
C13	H30	1.086667
C14	H32	1.087297
C14	H33	1.095835
C17	C18	1.393660
C17	C19	1.391961
C18	C20	1.389270
C18	H34	1.080820
C19	C21	1.377319
C20	C22	1.396205
C21	H35	1.081135
C21	C22	1.382371
C23	H37	1.088820
C23	C24	1.509286
C23	H36	1.091614
C25	H39	1.089848
C25	H40	1.085979
C25	H38	1.089744

Total SCF energy

	Value	Units
Total Energy	-2327.11643361	Eh
Nuclear Repulsion	2697.83462459	Eh
Electronic Energy	-5024.95105820	Eh
One Electron Energy	-8565.41747212	Eh
Two Electron Energy	3540.46641392	Eh
Potential Energy	-4648.01903630	Eh
Kinetic Energy	2320.90260269	Eh
Virial Ratio	2.00267733
Dispersion correction	-0.019442199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.75392	-27.82425	0.92967
y	21.29990	-20.19782	1.10208
z	13.19113	-11.83338	1.35775
μ [Debye]			5.03401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11643361	Eh
Final Single Point Energy	-2327.13587581
Nuclear Repulsion	2697.83462459	Eh
Dispersion correction	-0.019442199	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License