fluthiacet-methyl_CONF111_gas

Title:	fluthiacet-methyl_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363739
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_CONF111_gas
Cl	-4.470738	-1.132303	0.764376
S	1.910705	-1.136666	1.772230
S	-3.463340	1.934649	0.972327
F	0.164788	-2.356933	-0.687943
O	4.244566	-1.903406	2.780928
O	-2.680214	2.953241	-1.822624
O	-3.747326	1.167832	-2.641457
N	3.404132	-0.058521	-0.039187
N	4.254086	-0.808304	0.773944
N	1.150184	0.201459	-0.472136
C	5.244144	0.457896	-1.545801
C	6.158304	-0.385966	-0.666672
C	3.807829	-0.025161	-1.440134
C	5.645484	-0.394048	0.763776
C	2.079757	-0.237129	0.264770
C	3.680460	-1.362772	1.874043
C	-0.168472	-0.098523	-0.158382
C	-1.070846	0.890113	0.215141
C	-0.665296	-1.394738	-0.282081
C	-2.402605	0.605063	0.498301
C	-1.976311	-1.715632	-0.006315
C	-2.842857	-0.713680	0.399470
C	-4.456555	2.086021	-0.547712
C	-3.607895	2.002081	-1.792727
C	-1.755831	2.905035	-2.900673
H	5.297534	1.506763	-1.242114
H	5.557443	0.410044	-2.589611
H	6.199278	-1.411564	-1.042800
H	7.177303	0.003159	-0.680100
H	3.120928	0.643908	-1.951480
H	3.701029	-1.023298	-1.881245
H	6.195538	-1.096366	1.385470
H	5.736277	0.601972	1.211165
H	-0.725135	1.912435	0.283586
H	-2.314842	-2.737450	-0.107621
H	-5.219465	1.311917	-0.587785
H	-4.946301	3.059678	-0.478563
H	-1.080356	3.742934	-2.751927
H	-2.253794	3.005105	-3.865421
H	-1.186706	1.974613	-2.892773

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	1.719999
S2	C15	1.763571
S2	C16	1.787043
S3	C23	1.822061
S3	C20	1.765689
F4	C19	1.334010
O5	C16	1.197055
O6	C24	1.328981
O6	C25	1.420914
O7	C24	1.198230
N8	C15	1.370496
N8	C13	1.458334
N8	N9	1.394912
N9	C16	1.358933
N9	C14	1.451792
N10	C15	1.264712
N10	C17	1.388267
C11	H26	1.093251
C11	H27	1.090865
C11	C13	1.519049
C11	C12	1.523371
C12	H28	1.093162
C12	C14	1.519615
C12	H29	1.090852
C13	H30	1.086720
C13	H31	1.096477
C14	H32	1.087342
C14	H33	1.095653
C17	C19	1.393667
C17	C18	1.389676
C18	H34	1.081362
C18	C20	1.391048
C19	C21	1.377599
C20	C22	1.393798
C21	C22	1.385450
C21	H35	1.081193
C23	C24	1.509083
C23	H37	1.092081
C23	H36	1.087600
C25	H40	1.090711
C25	H39	1.090284
C25	H38	1.086493

Total SCF energy

	Value	Units
Total Energy	-2327.11413673	Eh
Nuclear Repulsion	2747.81928085	Eh
Electronic Energy	-5074.93341758	Eh
One Electron Energy	-8665.16096398	Eh
Two Electron Energy	3590.22754640	Eh
Potential Energy	-4648.04037775	Eh
Kinetic Energy	2320.92624101	Eh
Virial Ratio	2.00266613
Dispersion correction	-0.021929273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.58048	-27.75558	1.82490
y	14.57716	-13.51327	1.06388
z	-16.54626	15.34615	-1.20011
μ [Debye]			6.17526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11413673	Eh
Final Single Point Energy	-2327.13606601
Nuclear Repulsion	2747.81928085	Eh
Dispersion correction	-0.021929273	Eh

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