dithiopyr_CONF3_water

Title:	dithiopyr_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378505
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_CONF3_water
S	2.848320	0.800795	1.998587
S	-3.600887	0.789888	-0.734734
F	3.388785	-1.801411	0.054857
F	2.260392	-3.265251	-1.038855
F	2.879234	-1.452558	-2.007796
F	-2.913699	-2.202475	-1.596913
F	-3.170266	-2.294577	0.567062
O	3.096356	1.171330	-0.589469
O	-2.917190	0.439949	1.773737
N	0.054686	-2.014901	-0.593018
C	0.169348	3.062426	-0.270593
C	-0.203064	2.034495	0.814588
C	-0.110164	0.599402	0.373814
C	1.123426	0.005453	0.075521
C	-1.250999	-0.194680	0.206458
C	0.029578	4.460292	0.317713
C	-0.675914	2.917989	-1.527418
C	1.139020	-1.287971	-0.434906
C	-1.113200	-1.497294	-0.260818
C	2.421139	0.729702	0.306758
C	-2.599199	0.331100	0.614421
C	2.426623	-1.963295	-0.859049
C	-2.264491	-2.454543	-0.431480
C	4.407846	1.702450	1.928496
C	-5.092754	1.345146	0.109871
H	-1.209685	2.262164	1.163624
H	0.445055	2.185894	1.680140
H	1.215437	2.923115	-0.550075
H	-1.004246	4.662021	0.607063
H	0.324377	5.218502	-0.408805
H	0.655130	4.587899	1.202658
H	-0.368319	3.650064	-2.275440
H	-0.579267	1.931163	-1.983828
H	-1.733026	3.084985	-1.314858
H	-1.919813	-3.488206	-0.436245
H	5.150702	1.151749	1.356386
H	4.753725	1.798931	2.955812
H	4.266687	2.695704	1.508996
H	-5.552433	0.529821	0.663763
H	-4.881375	2.180792	0.772873
H	-5.780568	1.676393	-0.665778

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	1.746374
S1	C24	1.802780
S2	C25	1.802037
S2	C21	1.741862
F3	C22	1.336857
F4	C22	1.324784
F5	C22	1.336162
F6	C23	1.357661
F7	C23	1.357610
O8	C20	1.205892
O9	C21	1.207054
N10	C18	1.314993
N10	C19	1.319936
C11	C16	1.523046
C11	H28	1.091705
C11	C12	1.540438
C11	C17	1.521492
C12	C13	1.504129
C12	H26	1.089470
C12	H27	1.091861
C13	C14	1.401249
C13	C15	1.400028
C14	C20	1.504017
C14	C18	1.390584
C15	C21	1.503503
C15	C19	1.390733
C16	H31	1.091204
C16	H30	1.090696
C16	H29	1.092342
C17	H33	1.091548
C17	H34	1.091126
C17	H32	1.090910
C18	C22	1.514556
C19	C23	1.506958
C23	H35	1.089626
C24	H37	1.088264
C24	H38	1.087410
C24	H36	1.087390
C25	H41	1.088322
C25	H40	1.087454
C25	H39	1.087592

Solvation input


CPCM Dielectric	-0.03084459Eh
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	-2082.25009464	Eh
Nuclear Repulsion	2838.92297028	Eh
Electronic Energy	-4921.17306491	Eh
One Electron Energy	-8518.53857188	Eh
Two Electron Energy	3597.36550696	Eh
Potential Energy	-4158.35689041	Eh
Kinetic Energy	2076.10679577	Eh
Virial Ratio	2.00295905
Dispersion correction	-0.024148081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.08744	7.74301	-0.34443
y	45.08338	-43.24944	1.83394
z	7.95727	-7.06283	0.89444
μ [Debye]			5.25974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.25009464	Eh
Final Single Point Energy	-2082.27424272
CPCM Dielectric	-0.03084459	Eh
Nuclear Repulsion	2838.92297028	Eh
Dispersion correction	-0.024148081	Eh

Report data

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