fluthiacet-methyl_CONF77_gas

Title:	fluthiacet-methyl_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363689
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_CONF77_gas
Cl	-4.776141	-1.062450	0.637501
S	1.634768	0.126661	1.450343
S	-3.667569	0.678357	-1.861402
F	-0.090776	-2.679798	1.349213
O	3.938882	0.863688	2.548088
O	-1.848143	2.973145	-0.957648
O	-2.630633	2.704619	1.118477
N	3.178556	-0.819041	-0.389255
N	4.021236	-0.378367	0.629919
N	0.950879	-1.255348	-0.796079
C	5.069471	-1.643122	-1.671550
C	5.989138	-1.170700	-0.552554
C	3.688184	-1.967411	-1.127372
C	5.358043	-0.006799	0.194750
C	1.850086	-0.749929	-0.066837
C	3.406098	0.270900	1.655618
C	-0.384051	-1.171725	-0.426554
C	-1.271963	-0.383394	-1.150349
C	-0.909744	-1.906941	0.633354
C	-2.626345	-0.319839	-0.843912
C	-2.247229	-1.870478	0.965752
C	-3.107022	-1.080163	0.221037
C	-4.006684	2.058287	-0.727528
C	-2.765555	2.607939	-0.068084
C	-0.620567	3.464737	-0.435340
H	4.983495	-0.867028	-2.436813
H	5.477572	-2.529568	-2.158878
H	6.180254	-1.988239	0.147390
H	6.954696	-0.856562	-0.951636
H	2.978832	-2.171591	-1.924989
H	3.724708	-2.844409	-0.470812
H	5.926266	0.256325	1.083650
H	5.301265	0.877804	-0.449435
H	-0.893176	0.194872	-1.982044
H	-2.611219	-2.458754	1.796619
H	-4.475983	2.826572	-1.346888
H	-4.712428	1.760707	0.044820
H	-0.010736	3.720633	-1.297484
H	-0.108729	2.708289	0.161236
H	-0.769957	4.352054	0.180353

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	1.720382
S2	C16	1.789009
S2	C15	1.765391
S3	C23	1.817932
S3	C20	1.765171
F4	C19	1.334343
O5	C16	1.196561
O6	C24	1.329039
O6	C25	1.421763
O7	C24	1.198114
N8	N9	1.393922
N8	C15	1.368781
N8	C13	1.457152
N9	C16	1.360882
N9	C14	1.454128
N10	C15	1.263256
N10	C17	1.387653
C11	C13	1.519621
C11	H27	1.090789
C11	H26	1.093317
C11	C12	1.523523
C12	H29	1.090986
C12	H28	1.093077
C12	C14	1.520332
C13	H31	1.096143
C13	H30	1.086767
C14	H33	1.095774
C14	H32	1.087315
C17	C19	1.392947
C17	C18	1.390587
C18	H34	1.081475
C18	C20	1.390070
C19	C21	1.378653
C20	C22	1.394008
C21	H35	1.081156
C21	C22	1.385078
C23	C24	1.509101
C23	H36	1.092753
C23	H37	1.087727
C25	H38	1.086586
C25	H40	1.090287
C25	H39	1.090915

Total SCF energy

	Value	Units
Total Energy	-2327.11493814	Eh
Nuclear Repulsion	2773.86717531	Eh
Electronic Energy	-5100.98211345	Eh
One Electron Energy	-8717.21017656	Eh
Two Electron Energy	3616.22806310	Eh
Potential Energy	-4648.02911230	Eh
Kinetic Energy	2320.91417415	Eh
Virial Ratio	2.00267169
Dispersion correction	-0.022176855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.19889	-31.27807	1.92082
y	7.81605	-8.06983	-0.25379
z	-11.65559	10.23588	-1.41971
μ [Debye]			6.10537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11493814	Eh
Final Single Point Energy	-2327.137115
Nuclear Repulsion	2773.86717531	Eh
Dispersion correction	-0.022176855	Eh

Report data

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