dithiopyr_CONF16_octanol

Title:	dithiopyr_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378526
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F5NO2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
dithiopyr_CONF16_octanol
S	3.307225	1.208070	-0.761147
S	-3.186526	0.487616	1.890597
F	3.331793	-1.722092	0.617394
F	2.205459	-3.418469	-0.060701
F	2.963736	-2.005742	-1.488104
F	-2.744571	-1.949378	-2.002410
F	-3.280204	-2.272848	0.089524
O	2.614159	0.977624	1.760633
O	-3.387747	0.676648	-0.719462
N	0.062680	-2.030004	-0.484757
C	-0.762234	3.001159	-0.399731
C	-0.292830	2.071763	0.735506
C	-0.162796	0.623942	0.346747
C	1.086887	-0.003990	0.230247
C	-1.291159	-0.151532	0.058667
C	0.219794	3.037631	-1.560321
C	-0.983883	4.396401	0.169477
C	1.134598	-1.334740	-0.165821
C	-1.120255	-1.460994	-0.385642
C	2.338935	0.736717	0.613571
C	-2.687799	0.385797	0.215314
C	2.422307	-2.126274	-0.273602
C	-2.259362	-2.354952	-0.800832
C	4.722959	1.963163	0.059754
C	-4.854969	1.146278	1.711278
H	-0.996619	2.149080	1.566913
H	0.651615	2.454592	1.121038
H	-1.720068	2.643464	-0.783517
H	1.191268	3.424472	-1.247194
H	-0.154254	3.686725	-2.353973
H	0.378982	2.051832	-2.001269
H	-1.337112	5.080776	-0.603494
H	-1.728291	4.389486	0.968002
H	-0.059430	4.809834	0.579520
H	-1.936367	-3.393383	-0.878813
H	5.408530	2.272573	-0.727204
H	5.227555	1.245866	0.703299
H	4.426145	2.839234	0.631770
H	-5.230479	1.318529	2.719192
H	-4.847563	2.092087	1.173049
H	-5.505781	0.432577	1.210031

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	C20	1.746313
S1	C24	1.802317
S2	C25	1.802690
S2	C21	1.750905
F3	C22	1.335815
F4	C22	1.327448
F5	C22	1.335174
F6	C23	1.357832
F7	C23	1.357053
O8	C20	1.203967
O9	C21	1.203465
N10	C18	1.316860
N10	C19	1.316409
C11	C12	1.540416
C11	C17	1.523098
C11	H28	1.092100
C11	C16	1.520749
C12	C13	1.504735
C12	H26	1.092032
C12	H27	1.089573
C13	C14	1.403417
C13	C15	1.399126
C14	C20	1.504396
C14	C18	1.389259
C15	C21	1.504614
C15	C19	1.393309
C16	H31	1.091593
C16	H30	1.091384
C16	H29	1.091538
C17	H32	1.091157
C17	H33	1.091711
C17	H34	1.092555
C18	C22	1.515367
C19	C23	1.506356
C23	H35	1.090296
C24	H37	1.087788
C24	H36	1.088598
C24	H38	1.087567
C25	H40	1.088255
C25	H39	1.089297
C25	H41	1.088198

Solvation input


CPCM Dielectric	-0.02580394Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2082.25986471	Eh
Nuclear Repulsion	2836.22293840	Eh
Electronic Energy	-4918.48280312	Eh
One Electron Energy	-8513.03623111	Eh
Two Electron Energy	3594.55342800	Eh
Potential Energy	-4158.35749516	Eh
Kinetic Energy	2076.09763045	Eh
Virial Ratio	2.00296818
Dispersion correction	-0.024070875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.23873	8.38943	0.15070
y	45.84501	-44.00260	1.84241
z	4.54372	-3.87556	0.66816
μ [Debye]			4.99619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.25986471	Eh
Final Single Point Energy	-2082.28393559
CPCM Dielectric	-0.02580394	Eh
Nuclear Repulsion	2836.2229384	Eh
Dispersion correction	-0.024070875	Eh

Report data

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