fluthiacet-methyl_CONF92_gas

Title:	fluthiacet-methyl_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363678
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_CONF92_gas
Cl	-4.282678	-0.255090	-1.080051
S	2.358015	0.292210	-1.162353
S	-3.378715	0.435006	1.939635
F	0.366297	-1.901785	-1.922187
O	4.839124	1.078989	-1.680098
O	-2.800598	2.628669	-0.471162
O	-4.606576	3.438805	0.573919
N	3.536294	-1.275865	0.510551
N	4.529037	-0.437955	0.003184
N	1.242159	-1.381410	0.682879
C	5.138021	-2.341784	2.000176
C	6.211865	-1.407478	1.458106
C	3.764469	-1.702593	1.885193
C	5.873226	-0.989591	0.037072
C	2.274254	-0.918503	0.116719
C	4.133320	0.395239	-0.996726
C	-0.032234	-1.073012	0.240145
C	-0.963533	-0.533810	1.122034
C	-0.483884	-1.357257	-1.048060
C	-2.268458	-0.243963	0.744818
C	-1.779017	-1.112572	-1.450764
C	-2.672772	-0.552082	-0.553152
C	-2.966637	2.208195	1.821894
C	-3.569367	2.839301	0.593296
C	-3.287466	3.110042	-1.716356
H	5.146721	-3.283082	1.444202
H	5.328452	-2.585663	3.046282
H	6.289773	-0.517934	2.088828
H	7.188779	-1.892923	1.465210
H	2.973446	-2.404633	2.134284
H	3.678613	-0.842326	2.559722
H	6.547685	-0.218664	-0.327725
H	5.935976	-1.847964	-0.641128
H	-0.650241	-0.336822	2.138781
H	-2.083807	-1.362181	-2.457698
H	-3.405346	2.665992	2.707418
H	-1.884669	2.331761	1.857297
H	-4.248752	2.663615	-1.967949
H	-2.548094	2.819396	-2.457270
H	-3.392187	4.195295	-1.711281

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	1.719774
S2	C16	1.785989
S2	C15	1.763198
S3	C23	1.824245
S3	C20	1.766708
F4	C19	1.335446
O5	C16	1.196942
O6	C24	1.329828
O6	C25	1.421010
O7	C24	1.198158
N8	N9	1.394652
N8	C15	1.369509
N8	C13	1.457327
N9	C14	1.453374
N9	C16	1.360376
N10	C15	1.264927
N10	C17	1.383908
C11	H27	1.090907
C11	C13	1.519352
C11	H26	1.093263
C11	C12	1.523125
C12	H29	1.090903
C12	C14	1.519422
C12	H28	1.093238
C13	H30	1.086565
C13	H31	1.096549
C14	H32	1.087336
C14	H33	1.095763
C17	C18	1.391325
C17	C19	1.394365
C18	H34	1.082003
C18	C20	1.388932
C19	C21	1.378191
C20	C22	1.393963
C21	H35	1.081257
C21	C22	1.385155
C23	H36	1.089126
C23	H37	1.089576
C23	C24	1.506994
C25	H39	1.086324
C25	H40	1.090306
C25	H38	1.089342

Total SCF energy

	Value	Units
Total Energy	-2327.11430284	Eh
Nuclear Repulsion	2732.91902105	Eh
Electronic Energy	-5060.03332389	Eh
One Electron Energy	-8635.18167037	Eh
Two Electron Energy	3575.14834649	Eh
Potential Energy	-4648.04460113	Eh
Kinetic Energy	2320.93029829	Eh
Virial Ratio	2.00266445
Dispersion correction	-0.021355438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.34810	-25.08191	2.26619
y	1.46824	-2.35284	-0.88460
z	12.38086	-11.60459	0.77627
μ [Debye]			6.49066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11430284	Eh
Final Single Point Energy	-2327.13565827
Nuclear Repulsion	2732.91902105	Eh
Dispersion correction	-0.021355438	Eh

Report data

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