flutianil_CONF15_gas

Title:	flutianil_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401611
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_CONF15_gas
S	-0.098449	1.511060	2.302468
S	0.811957	2.414135	-0.506494
F	3.533388	3.039767	-0.963381
F	3.765148	-3.163570	-0.702099
F	3.372824	-2.641905	1.344087
F	1.740618	-2.858212	-0.036568
O	-1.930512	-1.686901	-0.275809
N	-2.233285	0.512600	1.275242
N	-1.655015	0.697636	-2.580651
C	-2.253974	0.019930	2.645098
C	-1.417573	0.999042	3.444172
C	-1.085935	1.118017	0.909075
C	-3.257279	0.106921	0.383093
C	-3.100731	-1.045084	-0.394043
C	-0.626241	1.424030	-0.345198
C	-4.425402	0.846455	0.317865
C	-4.135859	-1.428624	-1.239208
C	-5.457777	0.458108	-0.519891
C	-5.301404	-0.679817	-1.293459
C	2.129310	1.232478	-0.510003
C	1.992732	-0.127195	-0.267213
C	3.111654	-0.949569	-0.254375
C	3.403634	1.731059	-0.737541
C	-1.233676	1.018319	-1.553533
C	4.377064	-0.424055	-0.485030
C	4.523859	0.928946	-0.732251
C	2.993104	-2.403352	0.082369
C	-1.595285	-2.637982	-1.265755
H	-1.834481	-0.989827	2.691445
H	-3.282746	-0.020074	3.001879
H	-1.994697	1.871791	3.749471
H	-0.975162	0.540715	4.326002
H	-4.509498	1.741155	0.921728
H	-4.040631	-2.299687	-1.871710
H	-6.365100	1.042684	-0.575329
H	-6.093401	-0.992323	-1.960814
H	1.003199	-0.529797	-0.093241
H	5.253259	-1.057447	-0.475689
H	5.496682	1.363327	-0.917781
H	-2.230600	-3.526435	-1.210401
H	-0.569470	-2.934857	-1.072969
H	-1.657281	-2.204824	-2.266710

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	1.752471
S1	C11	1.818169
S2	C20	1.769674
S2	C15	1.753493
F3	C23	1.334375
F4	C27	1.337675
F5	C27	1.339040
F6	C27	1.337821
O7	C14	1.339896
O7	C28	1.413126
N8	C10	1.455904
N8	C13	1.417416
N8	C12	1.347969
N9	C24	1.155567
C10	H30	1.089617
C10	C11	1.515502
C10	H29	1.094409
C11	H31	1.089941
C11	H32	1.087849
C12	C15	1.370461
C13	C16	1.384080
C13	C14	1.398415
C14	C17	1.390287
C15	C24	1.411967
C16	H33	1.082687
C16	C18	1.385080
C17	H34	1.080684
C17	C19	1.386416
C18	H35	1.080758
C18	C19	1.384822
C19	H36	1.081796
C20	C23	1.387176
C20	C21	1.387916
C21	C22	1.388687
C21	H37	1.082372
C22	C27	1.496975
C22	C25	1.389471
C23	C26	1.377794
C25	H38	1.081199
C25	C26	1.383213
C26	H39	1.081431
C28	H42	1.092419
C28	H40	1.093635
C28	H41	1.085172

Total SCF energy

	Value	Units
Total Energy	-2113.06665919	Eh
Nuclear Repulsion	3088.66994721	Eh
Electronic Energy	-5201.73660641	Eh
One Electron Energy	-9050.61167356	Eh
Two Electron Energy	3848.87506715	Eh
Potential Energy	-4219.76190116	Eh
Kinetic Energy	2106.69524197	Eh
Virial Ratio	2.00302437
Dispersion correction	-0.025259886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.35147	31.33077	-1.02069
y	-2.49198	1.88379	-0.60818
z	4.01931	-2.11176	1.90755
μ [Debye]			5.71224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.06665919	Eh
Final Single Point Energy	-2113.09191908
Nuclear Repulsion	3088.66994721	Eh
Dispersion correction	-0.025259886	Eh

Report data

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