fluthiacet-methyl_CONF17_gas

Title:	fluthiacet-methyl_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363724
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_CONF17_gas
Cl	-4.778059	-1.293275	0.944650
S	1.481574	0.130276	1.366489
S	-3.905121	0.861005	-1.059646
F	-0.087603	-3.099470	0.994688
O	3.758802	0.998187	2.424108
O	-2.217529	2.958096	0.195287
O	-0.760325	3.117128	-1.491040
N	3.036550	-0.667967	-0.535370
N	3.872271	-0.194170	0.476092
N	0.833801	-1.282049	-0.864535
C	4.954471	-1.372012	-1.853458
C	5.861552	-0.875140	-0.735041
C	3.596868	-1.773604	-1.302308
C	5.182766	0.249250	0.030363
C	1.717556	-0.705459	-0.171122
C	3.243939	0.390639	1.530178
C	-0.483235	-1.269257	-0.422145
C	-1.392319	-0.342975	-0.922609
C	-0.944144	-2.202339	0.499011
C	-2.717357	-0.311438	-0.502619
C	-2.257914	-2.219611	0.914136
C	-3.136711	-1.273681	0.415714
C	-2.871825	2.075669	-1.896561
C	-1.820695	2.768630	-1.049940
C	-1.280020	3.561313	1.080146
H	4.823454	-0.587954	-2.603978
H	5.398880	-2.229594	-2.360396
H	6.092584	-1.692413	-0.046863
H	6.809622	-0.513895	-1.135923
H	2.890265	-1.996524	-2.097329
H	3.683070	-2.661868	-0.665710
H	5.746441	0.532615	0.915930
H	5.073823	1.135398	-0.604574
H	-1.016381	0.350291	-1.661360
H	-2.591332	-2.958078	1.630039
H	-2.391633	1.666137	-2.785054
H	-3.580321	2.829881	-2.251637
H	-0.997759	4.560516	0.747226
H	-0.380067	2.952602	1.174942
H	-1.779487	3.623964	2.042592

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	1.724581
S2	C16	1.788998
S2	C15	1.765896
S3	C20	1.759456
S3	C23	1.800982
F4	C19	1.335740
O5	C16	1.197209
O6	C25	1.423295
O6	C24	1.320593
O7	C24	1.200169
N8	N9	1.394980
N8	C15	1.368878
N8	C13	1.457595
N9	C16	1.359375
N9	C14	1.453511
N10	C15	1.262656
N10	C17	1.389409
C11	H27	1.090840
C11	C13	1.519253
C11	C12	1.523330
C11	H26	1.093249
C12	H28	1.093115
C12	C14	1.520147
C12	H29	1.090890
C13	H30	1.086756
C13	H31	1.096221
C14	H33	1.095569
C14	H32	1.087315
C17	C18	1.391005
C17	C19	1.389823
C18	H34	1.080602
C18	C20	1.390364
C19	C21	1.377904
C20	C22	1.394670
C21	C22	1.384013
C21	H35	1.081211
C23	H36	1.089826
C23	C24	1.517180
C23	H37	1.094021
C25	H38	1.090373
C25	H40	1.086138
C25	H39	1.090610

Total SCF energy

	Value	Units
Total Energy	-2327.11557667	Eh
Nuclear Repulsion	2775.95118493	Eh
Electronic Energy	-5103.06676160	Eh
One Electron Energy	-8721.36918043	Eh
Two Electron Energy	3618.30241882	Eh
Potential Energy	-4648.02591152	Eh
Kinetic Energy	2320.91033485	Eh
Virial Ratio	2.00267362
Dispersion correction	-0.021451952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.91299	-31.54630	1.36670
y	10.08645	-10.13695	-0.05049
z	-11.43160	10.58249	-0.84911
μ [Debye]			4.09174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11557667	Eh
Final Single Point Energy	-2327.13702863
Nuclear Repulsion	2775.95118493	Eh
Dispersion correction	-0.021451952	Eh

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