fluthiacet-methyl_CONF56_gas

Title:	fluthiacet-methyl_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363700
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_CONF56_gas
Cl	-4.591720	-0.589664	0.355760
S	1.899240	0.898790	0.097671
S	-2.868722	1.047435	-1.821043
F	-0.429454	-3.115028	1.505334
O	4.227478	2.153385	0.332186
O	-2.681424	2.104906	1.306334
O	-4.182016	3.469043	0.359209
N	3.407060	-1.176747	-0.211050
N	4.256478	-0.123790	0.127626
N	1.175490	-1.731599	-0.147200
C	5.270669	-2.743863	-0.146355
C	6.185646	-1.588914	0.239385
C	3.845049	-2.471705	0.301593
C	5.634382	-0.282088	-0.305690
C	2.077720	-0.847710	-0.123246
C	3.673457	1.098736	0.216272
C	-0.167579	-1.415607	-0.086003
C	-0.793641	-0.454886	-0.873917
C	-0.983710	-2.151872	0.774265
C	-2.152264	-0.172132	-0.762817
C	-2.330782	-1.906140	0.904536
C	-2.914389	-0.902908	0.142796
C	-2.382461	2.580622	-0.960666
C	-3.196902	2.790868	0.289940
C	-3.396518	2.145233	2.533873
H	5.288854	-2.889145	-1.229752
H	5.610629	-3.675843	0.307423
H	6.268118	-1.521209	1.327438
H	7.192618	-1.744028	-0.150750
H	3.153649	-3.215985	-0.083302
H	3.773139	-2.478442	1.395702
H	6.190078	0.576459	0.063576
H	5.677508	-0.272989	-1.400511
H	-0.220469	0.076712	-1.623213
H	-2.918918	-2.487604	1.601017
H	-1.312372	2.560680	-0.753931
H	-2.593243	3.384798	-1.664309
H	-4.407226	1.754710	2.418652
H	-3.452566	3.158991	2.931106
H	-2.840665	1.515032	3.222526

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	1.719568
S2	C16	1.789383
S2	C15	1.769441
S3	C20	1.766493
S3	C23	1.824105
F4	C19	1.330162
O5	C16	1.196938
O6	C25	1.421210
O6	C24	1.330157
O7	C24	1.197985
N8	C15	1.372268
N8	N9	1.394608
N8	C13	1.459984
N9	C16	1.357329
N9	C14	1.453080
N10	C17	1.381098
N10	C15	1.263271
C11	H26	1.093246
C11	H27	1.090905
C11	C13	1.518921
C11	C12	1.523117
C12	H28	1.093273
C12	H29	1.090990
C12	C14	1.519471
C13	H30	1.086338
C13	H31	1.096490
C14	H32	1.087317
C14	H33	1.095708
C17	C18	1.391311
C17	C19	1.395785
C18	C20	1.392174
C18	H34	1.082851
C19	C21	1.375485
C20	C22	1.391044
C21	H35	1.081245
C21	C22	1.388279
C23	H36	1.090058
C23	H37	1.089147
C23	C24	1.507161
C25	H40	1.086448
C25	H39	1.090248
C25	H38	1.089640

Total SCF energy

	Value	Units
Total Energy	-2327.11429141	Eh
Nuclear Repulsion	2749.93160060	Eh
Electronic Energy	-5077.04589201	Eh
One Electron Energy	-8669.12591913	Eh
Two Electron Energy	3592.08002712	Eh
Potential Energy	-4648.03363068	Eh
Kinetic Energy	2320.91933928	Eh
Virial Ratio	2.00266918
Dispersion correction	-0.021845603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.26934	-27.90816	2.36118
y	-0.69450	-0.71790	-1.41240
z	2.80453	-2.43716	0.36737
μ [Debye]			7.05549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11429141	Eh
Final Single Point Energy	-2327.13613701
Nuclear Repulsion	2749.9316006	Eh
Dispersion correction	-0.021845603	Eh

Report data

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