fluthiacet-methyl_CONF16_gas

Title:	fluthiacet-methyl_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363725
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_CONF16_gas
Cl	-4.785349	-1.256524	-0.893792
S	1.535051	-0.096152	-1.446937
S	-3.894936	0.918617	1.097913
F	-0.099514	-3.070369	-0.941889
O	3.809925	0.840789	-2.447667
O	-2.185541	2.821773	-0.405856
O	-0.702021	3.140643	1.234356
N	3.061249	-0.832881	0.498930
N	3.861853	-0.069350	-0.350612
N	0.826528	-1.237175	0.919127
C	4.898915	-1.113623	2.062853
C	5.767648	-0.267497	1.140602
C	3.434029	-0.742837	1.904411
C	5.280175	-0.382925	-0.294305
C	1.738111	-0.820004	0.150638
C	3.272991	0.320740	-1.512744
C	-0.488276	-1.234978	0.472756
C	-1.398615	-0.310928	0.975334
C	-0.952875	-2.168915	-0.447022
C	-2.721193	-0.272765	0.550004
C	-2.267828	-2.187533	-0.858712
C	-3.144598	-1.237471	-0.364165
C	-2.829493	2.202935	1.780841
C	-1.775978	2.769106	0.848010
C	-1.245839	3.290612	-1.366737
H	5.030013	-2.174007	1.831629
H	5.190630	-0.973906	3.104678
H	5.735355	0.780151	1.450994
H	6.810005	-0.585877	1.189612
H	2.785840	-1.425201	2.447844
H	3.245781	0.272166	2.273775
H	5.792532	0.316310	-0.950694
H	5.446745	-1.396389	-0.676102
H	-1.024535	0.381742	1.715711
H	-2.602610	-2.929413	-1.570522
H	-3.520374	3.006704	2.052134
H	-2.344183	1.890684	2.705145
H	-1.752321	3.240086	-2.326108
H	-0.357261	2.659710	-1.389527
H	-0.944887	4.318299	-1.165359

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	1.724219
S2	C16	1.788453
S2	C15	1.765628
S3	C20	1.759906
S3	C23	1.803062
F4	C19	1.336315
O5	C16	1.197009
O6	C24	1.320112
O6	C25	1.423426
O7	C24	1.200286
N8	C15	1.368272
N8	C13	1.456863
N8	N9	1.394872
N9	C14	1.453663
N9	C16	1.359956
N10	C15	1.263167
N10	C17	1.388511
C11	H26	1.093190
C11	H27	1.090879
C11	C13	1.519367
C11	C12	1.523540
C12	H29	1.090998
C12	H28	1.093139
C12	C14	1.519839
C13	H30	1.086779
C13	H31	1.096402
C14	H32	1.087330
C14	H33	1.095730
C17	C18	1.391104
C17	C19	1.390713
C18	H34	1.080688
C18	C20	1.389811
C19	C21	1.378019
C20	C22	1.394860
C21	H35	1.081267
C21	C22	1.384168
C23	H37	1.089663
C23	C24	1.516779
C23	H36	1.094057
C25	H40	1.089617
C25	H38	1.086034
C25	H39	1.090013

Total SCF energy

	Value	Units
Total Energy	-2327.11532191	Eh
Nuclear Repulsion	2784.98232605	Eh
Electronic Energy	-5112.09764797	Eh
One Electron Energy	-8739.41453569	Eh
Two Electron Energy	3627.31688773	Eh
Potential Energy	-4648.03061400	Eh
Kinetic Energy	2320.91529208	Eh
Virial Ratio	2.00267137
Dispersion correction	-0.021658492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.58579	-31.25472	1.33107
y	11.99142	-11.89396	0.09746
z	12.10788	-11.18269	0.92519
μ [Debye]			4.12777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11532191	Eh
Final Single Point Energy	-2327.13698041
Nuclear Repulsion	2784.98232605	Eh
Dispersion correction	-0.021658492	Eh

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