flutianil_CONF10_gas

Title:	flutianil_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401613
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14F4N2OS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
flutianil_CONF10_gas
S	-0.504674	2.821065	1.270391
S	0.923131	2.143884	-1.378387
F	3.729930	2.431163	-1.812190
F	1.922913	-2.044862	2.059078
F	1.832318	-3.079014	0.178300
F	3.687247	-2.991929	1.266509
O	-1.844628	-1.414451	0.992488
N	-2.385031	1.180303	0.649984
N	-1.364918	-0.384623	-2.733378
C	-2.909835	1.858371	1.823687
C	-1.701507	2.386003	2.570978
C	-1.209799	1.639970	0.184111
C	-3.173763	0.209180	-0.012319
C	-2.884194	-1.145016	0.188924
C	-0.568195	1.313241	-0.981237
C	-4.219160	0.593187	-0.832314
C	-3.662468	-2.099226	-0.455801
C	-4.994222	-0.360581	-1.471351
C	-4.704762	-1.700406	-1.279341
C	2.159194	0.999683	-0.842600
C	1.902634	-0.171616	-0.151915
C	2.946705	-1.014063	0.216204
C	3.481578	1.304462	-1.142266
C	-1.048218	0.381544	-1.928827
C	4.258074	-0.684516	-0.086763
C	4.527138	0.490711	-0.772220
C	2.607350	-2.284349	0.929238
C	-1.483169	-2.763749	1.188779
H	-3.480398	1.152697	2.427091
H	-3.578773	2.673808	1.529025
H	-1.933967	3.269845	3.161320
H	-1.268876	1.626265	3.221280
H	-4.407107	1.648402	-0.985569
H	-3.457259	-3.154380	-0.343079
H	-5.801694	-0.059932	-2.123591
H	-5.291745	-2.456941	-1.782664
H	0.876924	-0.423338	0.088998
H	5.077500	-1.328181	0.197495
H	5.540765	0.771626	-1.023629
H	-1.181530	-3.243277	0.254326
H	-2.294586	-3.340600	1.641941
H	-0.636306	-2.759257	1.867775

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C12	1.752767
S1	C11	1.820224
S2	C20	1.767517
S2	C15	1.752641
F3	C23	1.334141
F4	C27	1.342515
F5	C27	1.340177
F6	C27	1.334391
O7	C28	1.410598
O7	C14	1.341271
N8	C12	1.345177
N8	C10	1.453539
N8	C13	1.415565
N9	C24	1.155255
C10	C11	1.515551
C10	H29	1.089777
C10	H30	1.095099
C11	H32	1.089616
C11	H31	1.087988
C12	C15	1.369833
C13	C16	1.383007
C13	C14	1.399355
C14	C17	1.389927
C15	C24	1.412943
C16	H33	1.082723
C16	C18	1.385194
C17	H34	1.080818
C17	C19	1.386958
C18	H35	1.080656
C18	C19	1.384119
C19	H36	1.081771
C20	C21	1.383767
C20	C23	1.389744
C21	C22	1.391155
C21	H37	1.083275
C22	C25	1.385669
C22	C27	1.495729
C23	C26	1.375616
C25	H38	1.080077
C25	C26	1.386869
C26	H39	1.081462
C28	H41	1.093851
C28	H40	1.092765
C28	H42	1.085464

Total SCF energy

	Value	Units
Total Energy	-2113.06750398	Eh
Nuclear Repulsion	3100.34081987	Eh
Electronic Energy	-5213.40832385	Eh
One Electron Energy	-9074.05723898	Eh
Two Electron Energy	3860.64891513	Eh
Potential Energy	-4219.76804763	Eh
Kinetic Energy	2106.70054365	Eh
Virial Ratio	2.00302224
Dispersion correction	-0.025483980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.75286	29.59852	-1.15434
y	-0.64147	0.84152	0.20005
z	6.30323	-4.16003	2.14321
μ [Debye]			6.20836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.06750398	Eh
Final Single Point Energy	-2113.09298796
Nuclear Repulsion	3100.34081987	Eh
Dispersion correction	-0.025483980	Eh

Report data

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