Propargite_CONF137_octanol

Title:	Propargite_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/342946
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_CONF137_octanol
S	2.764650	1.857081	-1.385326
O	0.713328	-2.118020	0.074528
O	3.094971	0.620538	-0.409515
O	2.078011	2.901158	-0.304904
O	1.714635	1.462830	-2.330629
C	1.777383	-1.409756	-0.549437
C	2.078741	-0.151981	0.278551
C	2.971028	-2.350275	-0.593023
C	2.634165	-0.487249	1.652201
C	3.510953	-2.687255	0.793331
C	3.833814	-1.426599	1.587623
C	-4.658731	-0.200419	0.219950
C	-0.549455	-1.624573	0.051073
C	-3.234597	-0.741801	0.160020
C	-1.448987	-2.188941	0.948884
C	-0.998550	-0.624582	-0.806663
C	-2.764985	-1.753530	0.995686
C	-2.317034	-0.199661	-0.738674
C	-5.305020	-0.272985	-1.168835
C	-5.536202	-0.986473	1.192899
C	-4.611166	1.261050	0.684583
C	0.691348	3.256679	-0.365454
C	-0.065602	2.652723	0.720661
C	-0.711002	2.161262	1.606539
H	1.502744	-1.134399	-1.572623
H	1.174223	0.450244	0.395577
H	2.689187	-3.256574	-1.134189
H	3.753595	-1.873299	-1.188861
H	1.832282	-0.948799	2.234879
H	2.886711	0.441315	2.169298
H	2.783956	-3.292681	1.341769
H	4.406050	-3.304402	0.690174
H	4.687006	-0.913160	1.134731
H	4.140860	-1.688930	2.602270
H	-1.114177	-2.972043	1.618836
H	-0.340423	-0.148231	-1.520631
H	-3.423320	-2.222681	1.714641
H	-2.620923	0.592814	-1.412160
H	-6.327871	0.108981	-1.133798
H	-5.348709	-1.301374	-1.533261
H	-4.765145	0.318749	-1.909555
H	-5.168302	-0.934225	2.219415
H	-5.615741	-2.040042	0.916616
H	-6.547225	-0.574702	1.193201
H	-5.616301	1.688045	0.721771
H	-4.014203	1.883275	0.015343
H	-4.180475	1.343923	1.684777
H	0.650518	4.344200	-0.288939
H	0.244282	2.984735	-1.324712
H	-1.275734	1.711035	2.392465

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	1.651933
S1	O5	1.466821
S1	O3	1.609459
O2	C6	1.422386
O2	C13	1.355972
O3	C7	1.450153
O4	C22	1.432793
C6	H25	1.094604
C6	C8	1.520284
C6	C7	1.535701
C7	C9	1.519149
C7	H26	1.092942
C8	H27	1.092553
C8	H28	1.093133
C8	C10	1.525468
C9	H30	1.092428
C9	H29	1.093416
C9	C11	1.525027
C10	H32	1.092113
C10	C11	1.524596
C10	H31	1.093549
C11	H33	1.093923
C11	H34	1.092064
C12	C19	1.533519
C12	C21	1.534287
C12	C14	1.524744
C12	C20	1.527896
C13	C15	1.390588
C13	C16	1.391898
C14	C17	1.393725
C14	C18	1.394091
C15	C17	1.386948
C15	H35	1.083597
C16	H36	1.081569
C16	C18	1.386932
C17	H37	1.081852
C18	H38	1.083489
C19	H41	1.091000
C19	H39	1.092406
C19	H40	1.091924
C20	H42	1.091703
C20	H44	1.091661
C20	H43	1.092093
C21	H47	1.092131
C21	H45	1.092705
C21	H46	1.091518
C22	C23	1.455123
C22	H49	1.092702
C22	H48	1.090974
C23	C24	1.201189
C24	H50	1.067383

Solvation input


CPCM Dielectric	-0.02110588Eh
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	-1438.81104762	Eh
Nuclear Repulsion	2393.72510968	Eh
Electronic Energy	-3832.53615729	Eh
One Electron Energy	-6726.08119133	Eh
Two Electron Energy	2893.54503404	Eh
Potential Energy	-2872.01279402	Eh
Kinetic Energy	1433.20174641	Eh
Virial Ratio	2.00391383
Dispersion correction	-0.030424692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.53669	24.13850	-0.39818
y	-10.16914	10.61422	0.44508
z	9.52311	-8.77650	0.74661
μ [Debye]			2.43014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1438.81104762	Eh
Final Single Point Energy	-1438.84147231
CPCM Dielectric	-0.02110588	Eh
Nuclear Repulsion	2393.72510968	Eh
Dispersion correction	-0.030424692	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License