Propargite_CONF135_water

Title:	Propargite_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/342944
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_water
S	2.688803	1.977239	-1.191641
O	0.752779	-2.139700	-0.127581
O	3.068570	0.691779	-0.298306
O	1.895602	2.891742	-0.073107
O	1.698072	1.588241	-2.203301
C	1.838042	-1.374092	-0.642505
C	2.066405	-0.176440	0.290211
C	3.050275	-2.288648	-0.694952
C	2.583352	-0.595380	1.655021
C	3.538719	-2.711390	0.686377
C	3.807942	-1.499730	1.570795
C	-4.589213	-0.152547	0.155415
C	-0.504434	-1.618109	-0.131615
C	-3.161594	-0.666668	0.015581
C	-1.396846	-2.145435	0.799559
C	-0.948758	-0.631320	-1.000279
C	-2.696687	-1.678427	0.861617
C	-2.258520	-0.168175	-0.915270
C	-5.573560	-1.292005	-0.135043
C	-4.800762	0.352780	1.588027
C	-4.885514	0.999107	-0.803940
C	0.479680	3.116489	-0.131767
C	-0.217208	2.421161	0.939518
C	-0.817128	1.840982	1.804086
H	1.611126	-1.028027	-1.654788
H	1.134487	0.378440	0.419910
H	2.813742	-3.158377	-1.311855
H	3.847104	-1.754065	-1.218176
H	1.773727	-1.117662	2.171543
H	2.791084	0.299399	2.245550
H	2.800333	-3.359965	1.165436
H	4.446607	-3.308012	0.579434
H	4.661788	-0.940218	1.178283
H	4.088731	-1.820082	2.575766
H	-1.065569	-2.922416	1.477870
H	-0.295389	-0.190106	-1.739754
H	-3.358686	-2.114701	1.600133
H	-2.553516	0.613300	-1.602258
H	-6.603719	-0.944615	-0.029869
H	-5.439841	-2.131597	0.548885
H	-5.452648	-1.668298	-1.152570
H	-4.103341	1.158481	1.827645
H	-4.662252	-0.437531	2.327179
H	-5.814255	0.740588	1.711452
H	-5.911347	1.341781	-0.659113
H	-4.787602	0.702375	-1.849732
H	-4.228933	1.854348	-0.632974
H	0.336186	4.193159	-0.034709
H	0.062601	2.820143	-1.096526
H	-1.341372	1.337121	2.585367

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	1.648212
S1	O5	1.468442
S1	O3	1.610800
O2	C6	1.424464
O2	C13	1.361124
O3	C7	1.450686
O4	C22	1.434847
C6	H25	1.093604
C6	C8	1.519432
C6	C7	1.535083
C7	C9	1.518371
C7	H26	1.092330
C8	H27	1.092221
C8	H28	1.092922
C8	C10	1.524913
C9	H30	1.092019
C9	H29	1.093191
C9	C11	1.524652
C10	H32	1.091630
C10	C11	1.524072
C10	H31	1.093326
C11	H33	1.093697
C11	H34	1.091529
C12	C20	1.533781
C12	C21	1.527895
C12	C14	1.523801
C12	C19	1.533515
C13	C16	1.387715
C13	C15	1.393398
C14	C17	1.398418
C14	C18	1.389432
C15	C17	1.382582
C15	H35	1.083305
C16	H36	1.080918
C16	C18	1.391836
C17	H37	1.083505
C18	H38	1.081517
C19	H40	1.091125
C19	H39	1.092231
C19	H41	1.091594
C20	H42	1.092230
C20	H44	1.092152
C20	H43	1.090927
C21	H47	1.091680
C21	H45	1.091207
C21	H46	1.091475
C22	C23	1.454918
C22	H49	1.092033
C22	H48	1.090518
C23	C24	1.201661
C24	H50	1.067290

Solvation input


CPCM Dielectric	-0.02488616Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1438.80066177	Eh
Nuclear Repulsion	2408.52664109	Eh
Electronic Energy	-3847.32730286	Eh
One Electron Energy	-6755.85642697	Eh
Two Electron Energy	2908.52912411	Eh
Potential Energy	-2872.02023088	Eh
Kinetic Energy	1433.21956910	Eh
Virial Ratio	2.00389409
Dispersion correction	-0.031077025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.03391	23.50852	-0.52539
y	-10.83361	11.18071	0.34710
z	8.90872	-8.02308	0.88564
μ [Debye]			2.76211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1438.80066177	Eh
Final Single Point Energy	-1438.8317388
CPCM Dielectric	-0.02488616	Eh
Nuclear Repulsion	2408.52664109	Eh
Dispersion correction	-0.031077025	Eh

Report data

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