fluthiacet-methyl_CONF112_gas

Title:	fluthiacet-methyl_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363738
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_CONF112_gas
Cl	-4.414683	-0.195853	-0.938939
S	2.219534	0.232079	-1.300093
S	-3.377258	0.459257	2.037668
F	0.158858	-1.930766	-1.982593
O	4.687967	0.999786	-1.905406
O	-4.471199	3.099117	0.431544
O	-2.395607	2.829465	-0.361183
N	3.445114	-1.343227	0.333086
N	4.425266	-0.515288	-0.213691
N	1.158427	-1.432882	0.585807
C	5.091986	-2.396937	1.781921
C	6.152447	-1.477090	1.190622
C	3.717904	-1.752863	1.704737
C	5.765500	-1.075451	-0.222741
C	2.171968	-0.976123	-0.018435
C	4.000241	0.322057	-1.197879
C	-0.130902	-1.110177	0.200618
C	-1.015951	-0.567503	1.126221
C	-0.642379	-1.378002	-1.069079
C	-2.331098	-0.254948	0.806830
C	-1.947863	-1.107865	-1.415658
C	-2.792256	-0.538095	-0.477557
C	-2.871361	2.205769	1.896777
C	-3.193559	2.751369	0.530521
C	-4.916697	3.523277	-0.849030
H	5.077093	-3.345869	1.239360
H	5.316585	-2.627363	2.824271
H	6.257494	-0.579543	1.805845
H	7.125987	-1.968920	1.170450
H	2.933254	-2.448149	1.989944
H	3.658136	-0.883354	2.370353
H	6.431224	-0.314065	-0.622004
H	5.797735	-1.942848	-0.891510
H	-0.656362	-0.381739	2.129597
H	-2.296864	-1.336988	-2.412848
H	-3.422782	2.727656	2.679881
H	-1.803801	2.300188	2.086021
H	-5.975790	3.739487	-0.740012
H	-4.779561	2.740600	-1.595167
H	-4.393870	4.420600	-1.180774

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	1.721125
S2	C16	1.785906
S2	C15	1.762005
S3	C23	1.823756
S3	C20	1.766211
F4	C19	1.334929
O5	C16	1.197029
O6	C24	1.327814
O6	C25	1.420651
O7	C24	1.199151
N8	N9	1.394685
N8	C15	1.370851
N8	C13	1.457272
N9	C14	1.452615
N9	C16	1.360301
N10	C15	1.265307
N10	C17	1.383791
C11	H26	1.093191
C11	H27	1.090887
C11	C13	1.519503
C11	C12	1.523263
C12	H29	1.090910
C12	C14	1.519420
C12	H28	1.093218
C13	H30	1.086481
C13	H31	1.096660
C14	H32	1.087340
C14	H33	1.095750
C17	C18	1.390880
C17	C19	1.394801
C18	H34	1.081932
C18	C20	1.388997
C19	C21	1.377454
C20	C22	1.393732
C21	H35	1.081058
C21	C22	1.384800
C23	C24	1.506037
C23	H37	1.088307
C23	H36	1.090726
C25	H39	1.090005
C25	H38	1.086421
C25	H40	1.090225

Total SCF energy

	Value	Units
Total Energy	-2327.11461621	Eh
Nuclear Repulsion	2729.14928763	Eh
Electronic Energy	-5056.26390384	Eh
One Electron Energy	-8628.26172326	Eh
Two Electron Energy	3571.99781942	Eh
Potential Energy	-4648.04207660	Eh
Kinetic Energy	2320.92746039	Eh
Virial Ratio	2.00266581
Dispersion correction	-0.021135272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.75472	-22.74095	1.01378
y	2.28708	-2.79724	-0.51016
z	13.46739	-12.20951	1.25788
μ [Debye]			4.30628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11461621	Eh
Final Single Point Energy	-2327.13575148
Nuclear Repulsion	2729.14928763	Eh
Dispersion correction	-0.021135272	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License