fluthiacet-methyl_CONF8_gas

Title:	fluthiacet-methyl_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363687
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_CONF8_gas
Cl	-4.808824	-1.532960	0.776443
S	1.525380	0.177367	1.443454
S	-3.455309	1.186152	0.228872
F	-0.425403	-3.838949	-0.021587
O	3.785004	1.179859	2.405106
O	-2.616501	4.003335	-1.152408
O	-0.698050	2.863879	-1.272617
N	3.085094	-0.762982	-0.383724
N	3.919588	-0.188366	0.576832
N	0.925753	-1.544099	-0.592865
C	5.006756	-1.486813	-1.686326
C	5.913335	-0.885672	-0.620141
C	3.673167	-1.896606	-1.085053
C	5.207965	0.264703	0.077898
C	1.772951	-0.819475	0.002496
C	3.280412	0.480355	1.574525
C	-0.412891	-1.499707	-0.247072
C	-1.143709	-0.313668	-0.213225
C	-1.094174	-2.686271	0.014046
C	-2.492077	-0.288967	0.129090
C	-2.435536	-2.698460	0.320564
C	-3.129875	-1.500459	0.383901
C	-2.207105	2.465341	0.559030
C	-1.730879	3.118381	-0.714615
C	-2.326562	4.645829	-2.387860
H	4.835783	-0.759866	-2.484801
H	5.472410	-2.361053	-2.143364
H	6.182153	-1.646742	0.117054
H	6.842418	-0.520731	-1.060319
H	2.962772	-2.197987	-1.850027
H	3.798920	-2.737547	-0.392974
H	5.775263	0.625545	0.932460
H	5.061669	1.101925	-0.613673
H	-0.642505	0.598325	-0.509553
H	-2.935314	-3.635231	0.524982
H	-2.705735	3.194032	1.199083
H	-1.369368	2.042002	1.111550
H	-2.239853	3.925073	-3.201139
H	-1.404015	5.224283	-2.331156
H	-3.162541	5.312529	-2.579952

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	1.724533
S2	C16	1.785810
S2	C15	1.769561
S3	C20	1.764582
S3	C23	1.817510
F4	C19	1.333113
O5	C16	1.197407
O6	C24	1.326323
O6	C25	1.422394
O7	C24	1.201197
N8	N9	1.396149
N8	C15	1.368969
N8	C13	1.456982
N9	C16	1.360561
N9	C14	1.454002
N10	C17	1.383297
N10	C15	1.263835
C11	C12	1.523157
C11	H27	1.090877
C11	C13	1.519184
C11	H26	1.093273
C12	H28	1.093136
C12	C14	1.519266
C12	H29	1.090933
C13	H30	1.086590
C13	H31	1.096343
C14	H33	1.095725
C14	H32	1.087341
C17	C19	1.392933
C17	C18	1.393531
C18	C20	1.391361
C18	H34	1.082011
C19	C21	1.375992
C20	C22	1.392633
C21	H35	1.081251
C21	C22	1.386119
C23	H37	1.089173
C23	C24	1.508451
C23	H36	1.090546
C25	H38	1.090152
C25	H40	1.086393
C25	H39	1.090375

Total SCF energy

	Value	Units
Total Energy	-2327.11675491	Eh
Nuclear Repulsion	2722.17852384	Eh
Electronic Energy	-5049.29527875	Eh
One Electron Energy	-8614.05521321	Eh
Two Electron Energy	3564.75993446	Eh
Potential Energy	-4648.01157995	Eh
Kinetic Energy	2320.89482504	Eh
Virial Ratio	2.00268083
Dispersion correction	-0.020110907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.80465	-30.51287	1.29178
y	13.88956	-13.44450	0.44506
z	-13.96262	12.89789	-1.06473
μ [Debye]			4.40283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11675491	Eh
Final Single Point Energy	-2327.13686582
Nuclear Repulsion	2722.17852384	Eh
Dispersion correction	-0.020110907	Eh

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