flutianil_CONF16_water

Title:	flutianil_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401590
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_CONF16_water
S	-0.132717	1.699419	-2.027034
S	0.979363	1.953388	0.843669
F	3.736514	2.625071	0.957039
F	2.242607	-2.908264	-1.388835
F	4.204099	-3.378005	-0.646858
F	2.510509	-3.413413	0.681826
O	-3.575007	1.739504	0.333354
N	-1.987832	0.156538	-1.151676
N	-1.348172	-0.162693	2.670900
C	-2.385761	0.415760	-2.536881
C	-1.117156	0.796813	-3.264142
C	-0.932890	0.860133	-0.723468
C	-2.944548	-0.418140	-0.275899
C	-3.777709	0.420675	0.477094
C	-0.436080	0.965268	0.558955
C	-3.070742	-1.793669	-0.196335
C	-4.721710	-0.150406	1.324593
C	-4.013144	-2.360005	0.648941
C	-4.828885	-1.532283	1.405233
C	2.312741	0.824829	0.545757
C	2.158606	-0.509168	0.210060
C	3.278635	-1.305155	-0.011107
C	3.601585	1.330962	0.643473
C	-0.976213	0.327514	1.688478
C	4.556247	-0.777029	0.096741
C	4.719497	0.560644	0.426178
C	3.066118	-2.748672	-0.343287
C	-4.268127	2.628941	1.193385
H	-3.123095	1.222065	-2.565207
H	-2.832608	-0.481213	-2.961483
H	-0.556827	-0.076558	-3.593960
H	-1.309994	1.442697	-4.117076
H	-2.417875	-2.419122	-0.791469
H	-5.373990	0.466421	1.927582
H	-4.105338	-3.434977	0.717168
H	-5.565960	-1.961246	2.071379
H	1.160676	-0.922672	0.125102
H	5.434618	-1.382202	-0.073202
H	5.706263	0.995427	0.511225
H	-5.346846	2.598688	1.026600
H	-3.904957	3.626047	0.958169
H	-4.060056	2.415573	2.244207

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	C11	1.820509
S1	C12	1.744695
S2	C20	1.772087
S2	C15	1.749549
F3	C23	1.338375
F4	C27	1.340452
F5	C27	1.335371
F6	C27	1.342177
O7	C14	1.342035
O7	C28	1.418156
N8	C10	1.464355
N8	C13	1.418642
N8	C12	1.338399
N9	C24	1.159228
C10	C11	1.511115
C10	H29	1.092974
C10	H30	1.088356
C11	H31	1.088818
C11	H32	1.087129
C12	C15	1.379305
C13	C16	1.383595
C13	C14	1.401701
C14	C17	1.391232
C15	C24	1.405096
C16	C18	1.386849
C16	H33	1.082410
C17	C19	1.388371
C17	H34	1.081453
C18	H35	1.081073
C18	C19	1.386555
C19	H36	1.082146
C20	C23	1.388106
C20	C21	1.384196
C21	C22	1.391753
C21	H37	1.083544
C22	C25	1.386665
C22	C27	1.496412
C23	C26	1.374894
C25	H38	1.080116
C25	C26	1.387281
C26	H39	1.081654
C28	H41	1.086940
C28	H42	1.092267
C28	H40	1.091956

Solvation input


CPCM Dielectric	-0.04168456Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2113.08212943	Eh
Nuclear Repulsion	3056.79918266	Eh
Electronic Energy	-5169.88131209	Eh
One Electron Energy	-8988.01302045	Eh
Two Electron Energy	3818.13170836	Eh
Potential Energy	-4219.73504839	Eh
Kinetic Energy	2106.65291896	Eh
Virial Ratio	2.00305186
Dispersion correction	-0.024139835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.97683	35.20892	-1.76791
y	8.80978	-8.32084	0.48894
z	-3.80447	0.50606	-3.29841
μ [Debye]			9.59308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.08212943	Eh
Final Single Point Energy	-2113.10626926
CPCM Dielectric	-0.04168456	Eh
Nuclear Repulsion	3056.79918266	Eh
Dispersion correction	-0.024139835	Eh

Report data

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