fluthiacet-methyl_CONF50_gas

Title:	fluthiacet-methyl_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363703
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_CONF50_gas
Cl	-4.860776	-1.063435	-0.036089
S	1.695036	1.001274	0.250036
S	-3.086242	0.940245	-1.867090
F	-0.587681	-3.248330	1.375604
O	4.006733	2.301063	0.375839
O	-2.480394	2.059791	1.286424
O	-1.967413	3.695256	-0.152152
N	3.228352	-1.059761	0.057521
N	4.069274	0.048673	-0.011984
N	1.011194	-1.642837	-0.050674
C	5.108877	-2.575087	-0.210479
C	6.022095	-1.362220	-0.331275
C	3.702992	-2.228189	-0.669375
C	5.435148	-0.186664	0.430829
C	1.894674	-0.748079	0.063400
C	3.465666	1.246723	0.212954
C	-0.348384	-1.408080	-0.056665
C	-0.992425	-0.418672	-0.797244
C	-1.162922	-2.275430	0.673579
C	-2.378005	-0.278896	-0.804668
C	-2.534144	-2.160004	0.697632
C	-3.142670	-1.163999	-0.050818
C	-3.737641	2.156499	-0.677625
C	-2.632792	2.748393	0.158443
C	-1.445563	2.484541	2.162904
H	5.483877	-3.405054	-0.810840
H	5.076757	-2.917569	0.827292
H	7.015017	-1.581358	0.063765
H	6.146725	-1.089098	-1.382445
H	3.684728	-2.028535	-1.747364
H	3.002051	-3.032519	-0.462956
H	5.442959	-0.385624	1.508317
H	5.993726	0.728583	0.250909
H	-0.414207	0.253000	-1.418416
H	-3.122422	-2.850917	1.285565
H	-4.175007	2.938330	-1.298098
H	-4.519985	1.706046	-0.069296
H	-1.478352	1.809015	3.013089
H	-1.604189	3.508089	2.503578
H	-0.466461	2.422757	1.688610

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	1.721110
S2	C16	1.787946
S2	C15	1.770572
S3	C20	1.765402
S3	C23	1.821653
F4	C19	1.330517
O5	C16	1.196210
O6	C25	1.421093
O6	C24	1.330315
O7	C24	1.198227
N8	C15	1.369627
N8	N9	1.393057
N8	C13	1.455639
N9	C16	1.360244
N9	C14	1.455018
N10	C17	1.379710
N10	C15	1.262593
C11	C12	1.523025
C11	H27	1.093295
C11	C13	1.519025
C11	H26	1.090827
C12	H29	1.093200
C12	H28	1.090858
C12	C14	1.518961
C13	H30	1.096474
C13	H31	1.086680
C14	H32	1.095731
C14	H33	1.087225
C17	C18	1.393619
C17	C19	1.396075
C18	C20	1.392632
C18	H34	1.082282
C19	C21	1.376282
C20	C22	1.391549
C21	H35	1.081248
C21	C22	1.386545
C23	H37	1.088593
C23	C24	1.506665
C23	H36	1.089741
C25	H40	1.089685
C25	H39	1.090354
C25	H38	1.086382

Total SCF energy

	Value	Units
Total Energy	-2327.11381395	Eh
Nuclear Repulsion	2766.16662289	Eh
Electronic Energy	-5093.28043685	Eh
One Electron Energy	-8701.70295024	Eh
Two Electron Energy	3608.42251339	Eh
Potential Energy	-4648.02910319	Eh
Kinetic Energy	2320.91528924	Eh
Virial Ratio	2.00267072
Dispersion correction	-0.021935359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.75861	-30.26515	1.49345
y	1.49035	-2.93534	-1.44499
z	2.23729	-1.74542	0.49187
μ [Debye]			5.42799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11381395	Eh
Final Single Point Energy	-2327.13574931
Nuclear Repulsion	2766.16662289	Eh
Dispersion correction	-0.021935359	Eh

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