Propargite_CONF135_octanol

Title:	Propargite_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/342947
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H26O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Propargite_CONF135_octanol
S	2.699734	1.966710	-1.208282
O	0.747447	-2.135001	-0.116529
O	3.073493	0.684277	-0.307970
O	1.930092	2.895917	-0.084189
O	1.693703	1.582429	-2.204257
C	1.830989	-1.374452	-0.639144
C	2.067783	-0.173381	0.287332
C	3.040817	-2.292292	-0.692833
C	2.587733	-0.588063	1.652675
C	3.532309	-2.711678	0.688399
C	3.807982	-1.498289	1.568850
C	-4.600536	-0.165671	0.154568
C	-0.508866	-1.621349	-0.126191
C	-3.170692	-0.676999	0.017551
C	-1.407894	-2.164971	0.789927
C	-0.951230	-0.623872	-0.984008
C	-2.708781	-1.700816	0.850943
C	-2.262415	-0.164969	-0.900608
C	-5.582206	-1.305993	-0.142655
C	-4.819603	0.335827	1.587556
C	-4.896214	0.988405	-0.802688
C	0.519682	3.145375	-0.134462
C	-0.181306	2.462779	0.942160
C	-0.778992	1.895937	1.816627
H	1.601825	-1.031248	-1.652337
H	1.139076	0.387159	0.417363
H	2.799362	-3.163986	-1.305727
H	3.837728	-1.762240	-1.221425
H	1.777854	-1.103451	2.176336
H	2.801984	0.309592	2.237360
H	2.792709	-3.357061	1.170611
H	4.438431	-3.311959	0.581103
H	4.663962	-0.943075	1.173992
H	4.089649	-1.817107	2.574654
H	-1.078636	-2.950378	1.459809
H	-0.295078	-0.170550	-1.714101
H	-3.373150	-2.147654	1.581167
H	-2.554269	0.624372	-1.580177
H	-6.614323	-0.961446	-0.043875
H	-5.453059	-2.146785	0.541032
H	-5.455265	-1.683259	-1.159379
H	-4.132212	1.149210	1.830597
H	-4.674077	-0.452902	2.327450
H	-5.837174	0.713630	1.711766
H	-5.923153	1.330289	-0.661155
H	-4.795717	0.695659	-1.849663
H	-4.242835	1.845769	-0.628370
H	0.393911	4.224854	-0.037602
H	0.090848	2.855089	-1.096617
H	-1.294382	1.392577	2.604226

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	O4	1.649048
S1	O5	1.466880
S1	O3	1.610867
O2	C6	1.423244
O2	C13	1.357297
O3	C7	1.449626
O4	C22	1.433183
C6	H25	1.094013
C6	C8	1.519538
C6	C7	1.535253
C7	C9	1.518707
C7	H26	1.092525
C8	H27	1.092607
C8	H28	1.093358
C8	C10	1.524877
C9	H30	1.092495
C9	H29	1.093503
C9	C11	1.524646
C10	H32	1.092203
C10	C11	1.524304
C10	H31	1.093643
C11	H33	1.094019
C11	H34	1.092073
C12	C20	1.533931
C12	C21	1.528285
C12	C14	1.524691
C12	C19	1.533738
C13	C16	1.387983
C13	C15	1.393933
C14	C17	1.398608
C14	C18	1.389301
C15	C17	1.382559
C15	H35	1.083521
C16	H36	1.081236
C16	C18	1.391673
C17	H37	1.083641
C18	H38	1.081689
C19	H40	1.091347
C19	H39	1.092582
C19	H41	1.091866
C20	H42	1.092322
C20	H44	1.092526
C20	H43	1.091199
C21	H47	1.091954
C21	H45	1.091568
C21	H46	1.091768
C22	C23	1.454798
C22	H49	1.092660
C22	H48	1.091089
C23	C24	1.201345
C24	H50	1.067385

Solvation input


CPCM Dielectric	-0.02115012Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1438.81099090	Eh
Nuclear Repulsion	2405.60605786	Eh
Electronic Energy	-3844.41704875	Eh
One Electron Energy	-6749.89727606	Eh
Two Electron Energy	2905.48022731	Eh
Potential Energy	-2872.02364835	Eh
Kinetic Energy	1433.21265745	Eh
Virial Ratio	2.00390614
Dispersion correction	-0.030886711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.13408	23.68020	-0.45388
y	-10.84877	11.16859	0.31982
z	8.94297	-8.11959	0.82338
μ [Debye]			2.52425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1438.8109909	Eh
Final Single Point Energy	-1438.84187761
CPCM Dielectric	-0.02115012	Eh
Nuclear Repulsion	2405.60605786	Eh
Dispersion correction	-0.030886711	Eh

Report data

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