fluthiacet-methyl_CONF90_gas

Title:	fluthiacet-methyl_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363679
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_CONF90_gas
Cl	-4.790022	-1.009098	0.642335
S	1.667604	0.049720	1.547599
S	-3.634352	0.604208	-1.919612
F	-0.124635	-2.610754	1.505340
O	3.977347	0.919184	2.527450
O	-1.789167	2.884940	-1.033735
O	-2.642685	2.696887	1.023088
N	3.191125	-1.026822	-0.233684
N	4.022271	-0.219016	0.543969
N	0.952667	-1.304109	-0.707484
C	5.050118	-1.642990	-1.672584
C	5.948851	-0.737385	-0.840386
C	3.612508	-1.155415	-1.621960
C	5.416517	-0.631377	0.578798
C	1.862170	-0.872919	0.057082
C	3.430006	0.340134	1.634745
C	-0.383356	-1.197599	-0.352979
C	-1.257844	-0.443908	-1.128892
C	-0.928874	-1.871803	0.737594
C	-2.615067	-0.355306	-0.844247
C	-2.270915	-1.812597	1.047895
C	-3.115545	-1.057236	0.251647
C	-3.977218	2.032894	-0.847403
C	-2.743785	2.570571	-0.164009
C	-0.564334	3.354633	-0.485192
H	5.380125	-1.668782	-2.712128
H	5.098221	-2.667859	-1.295146
H	6.968757	-1.123080	-0.810654
H	5.994003	0.259365	-1.287030
H	3.512556	-0.189758	-2.132170
H	2.931842	-1.857431	-2.095918
H	5.502408	-1.594075	1.094553
H	5.958853	0.113072	1.156600
H	-0.863716	0.088772	-1.983469
H	-2.649892	-2.355668	1.902661
H	-4.403519	2.791225	-1.508566
H	-4.715954	1.780378	-0.090170
H	-0.706207	4.262762	0.101346
H	0.079854	3.569333	-1.333735
H	-0.094674	2.599957	0.147294

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	1.720124
S2	C15	1.763735
S2	C16	1.788294
S3	C23	1.818882
S3	C20	1.765225
F4	C19	1.335022
O5	C16	1.196580
O6	C24	1.329115
O6	C25	1.421874
O7	C24	1.198072
N8	C15	1.369070
N8	C13	1.456506
N8	N9	1.395743
N9	C14	1.454365
N9	C16	1.361330
N10	C15	1.263994
N10	C17	1.386353
C11	H27	1.093220
C11	H26	1.090973
C11	C13	1.518886
C11	C12	1.523284
C12	C14	1.519441
C12	H29	1.093179
C12	H28	1.090804
C13	H31	1.086632
C13	H30	1.096722
C14	H33	1.087285
C14	H32	1.095522
C17	C18	1.390978
C17	C19	1.393374
C18	H34	1.081382
C18	C20	1.389578
C19	C21	1.378719
C20	C22	1.394334
C21	H35	1.081284
C21	C22	1.384912
C23	C24	1.509132
C23	H36	1.092673
C23	H37	1.087611
C25	H39	1.086784
C25	H38	1.090345
C25	H40	1.090942

Total SCF energy

	Value	Units
Total Energy	-2327.11500108	Eh
Nuclear Repulsion	2777.48047867	Eh
Electronic Energy	-5104.59547975	Eh
One Electron Energy	-8724.40070931	Eh
Two Electron Energy	3619.80522956	Eh
Potential Energy	-4648.03132432	Eh
Kinetic Energy	2320.91632324	Eh
Virial Ratio	2.00267079
Dispersion correction	-0.022237887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.20228	-31.28697	1.91532
y	8.58737	-8.79382	-0.20645
z	-12.95346	11.47638	-1.47709
μ [Debye]			6.17026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11500108	Eh
Final Single Point Energy	-2327.13723897
Nuclear Repulsion	2777.48047867	Eh
Dispersion correction	-0.022237887	Eh

Report data

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