dithiopyr_CONF33_water

Title:	dithiopyr_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378503
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_CONF33_water
S	2.891478	1.033788	-1.672335
S	-3.227700	1.196860	-1.180216
F	2.554450	-2.485022	-1.357742
F	3.465624	-1.528418	0.338233
F	2.319640	-3.320715	0.609993
F	-1.995293	-3.702367	0.233660
F	-3.270852	-2.101879	-0.515399
O	2.891227	1.288078	0.940959
O	-3.336604	0.360555	1.302044
N	0.023566	-2.108835	0.217286
C	-0.749526	2.854593	1.328926
C	-0.224153	2.179142	0.051681
C	-0.149508	0.676806	0.106770
C	1.085416	0.014940	0.054063
C	-1.289912	-0.125395	0.206707
C	-0.807117	4.358574	1.099129
C	0.097847	2.518755	2.547577
C	1.109270	-1.370431	0.098008
C	-1.146053	-1.511148	0.278867
C	2.348474	0.823609	-0.029384
C	-2.673262	0.454171	0.297170
C	2.375637	-2.181304	-0.067884
C	-2.349008	-2.417835	0.436334
C	4.380195	2.020193	-1.419971
C	-4.861869	1.776060	-0.686714
H	0.757652	2.598720	-0.169186
H	-0.855073	2.470158	-0.789820
H	-1.769323	2.513555	1.522200
H	0.187591	4.764537	0.902706
H	-1.206530	4.870555	1.975381
H	-1.444084	4.609186	0.249227
H	-0.314426	2.994335	3.438184
H	0.137587	1.445847	2.741845
H	1.121145	2.877973	2.427739
H	-2.815452	-2.334254	1.418553
H	4.768836	2.254301	-2.409090
H	5.130993	1.459316	-0.870380
H	4.149689	2.949790	-0.905603
H	-4.791596	2.497934	0.123323
H	-5.289215	2.265526	-1.559556
H	-5.500840	0.944446	-0.400125

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	1.743077
S1	C24	1.803597
S2	C25	1.802644
S2	C21	1.744035
F3	C22	1.337143
F4	C22	1.333890
F5	C22	1.326993
F6	C23	1.347670
F7	C23	1.362138
O8	C20	1.204939
O9	C21	1.207708
N10	C18	1.318416
N10	C19	1.314926
C11	C12	1.537402
C11	C16	1.522525
C11	H28	1.092542
C11	C17	1.521821
C12	H26	1.090307
C12	C13	1.505198
C12	H27	1.091272
C13	C14	1.402099
C13	C15	1.397868
C14	C18	1.386273
C14	C20	1.502073
C15	C19	1.395068
C15	C21	1.502577
C16	H30	1.090630
C16	H31	1.091268
C16	H29	1.092168
C17	H33	1.091078
C17	H34	1.091118
C17	H32	1.090562
C18	C22	1.512852
C19	C23	1.514588
C23	H35	1.090555
C24	H36	1.088212
C24	H38	1.087133
C24	H37	1.086430
C25	H39	1.087290
C25	H40	1.088143
C25	H41	1.087198

Solvation input


CPCM Dielectric	-0.03180349Eh
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	-2082.25088383	Eh
Nuclear Repulsion	2829.43957128	Eh
Electronic Energy	-4911.69045512	Eh
One Electron Energy	-8499.43321606	Eh
Two Electron Energy	3587.74276095	Eh
Potential Energy	-4158.35231244	Eh
Kinetic Energy	2076.10142861	Eh
Virial Ratio	2.00296202
Dispersion correction	-0.024011830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.06714	9.42692	-0.64023
y	49.41741	-46.37167	3.04574
z	8.13794	-9.17986	-1.04192
μ [Debye]			8.34236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.25088383	Eh
Final Single Point Energy	-2082.27489566
CPCM Dielectric	-0.03180349	Eh
Nuclear Repulsion	2829.43957128	Eh
Dispersion correction	-0.024011830	Eh

Report data

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