dithiopyr_CONF13_water

Title:	dithiopyr_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378510
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_CONF13_water
S	3.177159	1.312790	-0.819285
S	-3.504869	0.674726	-0.798149
F	2.789456	-1.920798	-1.634258
F	3.463136	-1.722780	0.403717
F	2.297124	-3.423486	-0.181120
F	-2.766292	-2.364804	-1.391436
F	-3.247712	-2.192855	0.733116
O	2.864286	0.863414	1.749561
O	-2.958208	0.700611	1.770322
N	0.075118	-2.086106	-0.189648
C	-0.797591	3.015527	0.078149
C	-0.154669	2.020173	1.059982
C	-0.077796	0.586776	0.603297
C	1.152786	-0.039429	0.370045
C	-1.229087	-0.187393	0.403771
C	-0.137312	2.993048	-1.291824
C	-0.733627	4.408064	0.692779
C	1.166358	-1.368883	-0.035792
C	-1.096660	-1.520086	0.029284
C	2.432680	0.705071	0.634560
C	-2.582811	0.408077	0.662299
C	2.441238	-2.117343	-0.358927
C	-2.249262	-2.476671	-0.140296
C	4.660241	2.091101	-0.152502
C	-4.990036	1.439607	-0.123409
H	-0.703290	2.048808	2.003834
H	0.842587	2.390943	1.294526
H	-1.852747	2.767790	-0.053039
H	-0.185777	2.008541	-1.761180
H	0.913666	3.280553	-1.228713
H	-0.632138	3.696061	-1.963520
H	-1.212557	5.141312	0.042502
H	-1.238480	4.442889	1.659492
H	0.300900	4.724358	0.844742
H	-1.926848	-3.505973	0.014911
H	5.289392	1.361415	0.351492
H	4.404624	2.902249	0.524819
H	5.204137	2.498849	-1.002048
H	-5.504172	0.764064	0.555542
H	-4.753389	2.373472	0.380816
H	-5.641178	1.651278	-0.968788

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	C24	1.802748
S1	C20	1.742767
S2	C25	1.801676
S2	C21	1.747627
F3	C22	1.336546
F4	C22	1.334759
F5	C22	1.326044
F6	C23	1.358376
F7	C23	1.356577
O8	C20	1.206061
O9	C21	1.205908
N10	C18	1.314871
N10	C19	1.319611
C11	C17	1.523490
C11	H28	1.091759
C11	C16	1.520954
C11	C12	1.538855
C12	H27	1.089496
C12	C13	1.506352
C12	H26	1.092090
C13	C14	1.400311
C13	C15	1.401649
C14	C20	1.504120
C14	C18	1.390085
C15	C21	1.501329
C15	C19	1.390629
C16	H29	1.091741
C16	H30	1.091420
C16	H31	1.090988
C17	H33	1.091157
C17	H32	1.090819
C17	H34	1.092420
C18	C22	1.513251
C19	C23	1.507416
C23	H35	1.089726
C24	H36	1.087328
C24	H38	1.088030
C24	H37	1.087228
C25	H41	1.087868
C25	H40	1.087358
C25	H39	1.087046

Solvation input


CPCM Dielectric	-0.03007449Eh
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	-2082.24984004	Eh
Nuclear Repulsion	2845.79710843	Eh
Electronic Energy	-4928.04694848	Eh
One Electron Energy	-8532.12619984	Eh
Two Electron Energy	3604.07925137	Eh
Potential Energy	-4158.36453416	Eh
Kinetic Energy	2076.11469411	Eh
Virial Ratio	2.00295511
Dispersion correction	-0.024448347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.72795	8.55485	-0.17310
y	46.96231	-44.87714	2.08517
z	2.86465	-3.88170	-1.01705
μ [Debye]			5.91331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.24984004	Eh
Final Single Point Energy	-2082.27428839
CPCM Dielectric	-0.03007449	Eh
Nuclear Repulsion	2845.79710843	Eh
Dispersion correction	-0.024448347	Eh

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