fluthiacet-methyl_CONF96_gas

Title:	fluthiacet-methyl_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363676
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_CONF96_gas
Cl	-4.285188	-0.185916	0.843435
S	2.043300	-2.335708	0.577396
S	-3.162410	0.756978	-2.025268
F	0.452224	-0.513904	2.414174
O	4.223821	-3.850605	0.549176
O	-5.151662	2.959006	-0.615669
O	-3.195592	3.269145	0.426542
N	3.714719	-0.463493	-0.011042
N	4.440005	-1.653901	-0.049857
N	1.536646	0.276940	-0.048997
C	5.665727	0.797488	-0.732942
C	6.447341	-0.508516	-0.790665
C	4.184044	0.544567	-0.952921
C	5.865643	-1.509645	0.193380
C	2.367781	-0.654049	0.156158
C	3.763374	-2.763137	0.352820
C	0.179414	0.125915	0.168925
C	-0.720293	0.433098	-0.846704
C	-0.368831	-0.249833	1.395069
C	-2.095835	0.356796	-0.674253
C	-1.727307	-0.350700	1.601024
C	-2.592931	-0.050215	0.562786
C	-3.200580	2.573155	-1.860814
C	-3.825156	2.983387	-0.553334
C	-5.847521	3.233432	0.592647
H	5.809638	1.276888	0.239066
H	6.021956	1.496782	-1.490686
H	6.407553	-0.926868	-1.799816
H	7.498902	-0.342266	-0.552425
H	3.594134	1.440266	-0.778691
H	3.995862	0.208608	-1.979774
H	6.314036	-2.493585	0.079499
H	6.029917	-1.175453	1.223853
H	-0.322629	0.741933	-1.804250
H	-2.102376	-0.649991	2.569797
H	-2.190090	2.972384	-1.925368
H	-3.781505	2.926166	-2.713701
H	-5.585514	2.517842	1.371830
H	-6.904191	3.143326	0.355943
H	-5.640493	4.240449	0.956323

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	1.720730
S2	C16	1.786557
S2	C15	1.763719
S3	C20	1.767193
S3	C23	1.824007
F4	C19	1.335080
O5	C16	1.197144
O6	C24	1.328194
O6	C25	1.421111
O7	C24	1.199235
N8	C13	1.457253
N8	C15	1.370587
N8	N9	1.394495
N9	C14	1.453416
N9	C16	1.360288
N10	C15	1.264759
N10	C17	1.382887
C11	C12	1.523121
C11	H26	1.093313
C11	C13	1.519126
C11	H27	1.090911
C12	H29	1.090953
C12	C14	1.519532
C12	H28	1.093155
C13	H30	1.086566
C13	H31	1.096680
C14	H33	1.095694
C14	H32	1.087273
C17	C18	1.391164
C17	C19	1.394700
C18	H34	1.081855
C18	C20	1.388408
C19	C21	1.377697
C20	C22	1.393925
C21	C22	1.384751
C21	H35	1.081098
C23	C24	1.505951
C23	H36	1.088412
C23	H37	1.090645
C25	H38	1.089882
C25	H40	1.090506
C25	H39	1.086600

Total SCF energy

	Value	Units
Total Energy	-2327.11451005	Eh
Nuclear Repulsion	2704.06435289	Eh
Electronic Energy	-5031.17886295	Eh
One Electron Energy	-8578.00308429	Eh
Two Electron Energy	3546.82422134	Eh
Potential Energy	-4648.03604999	Eh
Kinetic Energy	2320.92153994	Eh
Virial Ratio	2.00266832
Dispersion correction	-0.020952897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.11164	-21.89609	1.21555
y	14.62632	-13.39646	1.22986
z	-9.49392	8.75076	-0.74316
μ [Debye]			4.78398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11451005	Eh
Final Single Point Energy	-2327.13546295
Nuclear Repulsion	2704.06435289	Eh
Dispersion correction	-0.020952897	Eh

Report data

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