Propargite_CONF37_water

Title:	Propargite_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/342942
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_CONF37_water
S	1.723276	1.704545	0.279808
O	0.903501	-0.836373	1.098822
O	2.686744	0.659507	-0.520963
O	1.926877	2.774793	-0.958405
O	2.472648	2.204571	1.434890
C	1.851272	-1.492818	0.259324
C	3.051973	-0.567391	0.147919
C	2.256360	-2.838947	0.840145
C	4.152312	-1.198853	-0.687374
C	3.354875	-3.479672	0.001000
C	4.556929	-2.552317	-0.113966
C	-4.663589	-0.590494	-0.110700
C	-0.418101	-0.860211	0.782615
C	-3.177804	-0.720669	0.202880
C	-1.209462	0.141897	1.341889
C	-1.010193	-1.803849	-0.043522
C	-2.559783	0.201789	1.053269
C	-2.371858	-1.722727	-0.323571
C	-4.915560	0.756761	-0.799085
C	-5.158580	-1.702534	-1.033812
C	-5.470561	-0.651433	1.191284
C	1.010424	3.875570	-0.918390
C	-0.383774	3.450164	-0.971004
C	-1.535818	3.111541	-1.007255
H	1.436300	-1.630349	-0.746257
H	3.439795	-0.341303	1.148381
H	2.613247	-2.693362	1.864520
H	1.381463	-3.490088	0.895243
H	5.010324	-0.525384	-0.724090
H	3.795213	-1.329183	-1.713456
H	3.647757	-4.431610	0.446284
H	2.969600	-3.705800	-0.997863
H	5.325311	-2.996216	-0.748905
H	5.007443	-2.413579	0.873233
H	-0.763661	0.874930	2.002625
H	-0.439810	-2.615393	-0.475650
H	-3.139449	1.002038	1.497285
H	-2.789591	-2.478477	-0.974708
H	-5.975206	0.871548	-1.037235
H	-4.354868	0.834809	-1.732425
H	-4.629817	1.598189	-0.165503
H	-5.027584	-2.692234	-0.592270
H	-4.649405	-1.694706	-1.999196
H	-6.224343	-1.571564	-1.227622
H	-5.315017	-1.599982	1.708871
H	-6.538330	-0.558103	0.982025
H	-5.201939	0.151289	1.879342
H	1.180079	4.496868	-0.034553
H	1.252294	4.483557	-1.789936
H	-2.558029	2.804441	-1.036940

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	O5	1.464855
S1	O4	1.649259
S1	O3	1.631444
O2	C6	1.426165
O2	C13	1.359113
O3	C7	1.444325
O4	C22	1.432898
C6	C8	1.521024
C6	H25	1.096499
C6	C7	1.520036
C7	C9	1.518949
C7	H26	1.096561
C8	H27	1.094490
C8	H28	1.092001
C8	C10	1.523623
C9	H29	1.091372
C9	H30	1.094235
C9	C11	1.524591
C10	H32	1.094211
C10	C11	1.522543
C10	H31	1.090983
C11	H33	1.091148
C11	H34	1.093971
C12	C19	1.533773
C12	C14	1.524085
C12	C21	1.532997
C12	C20	1.527673
C13	C16	1.386913
C13	C15	1.394009
C14	C18	1.389539
C14	C17	1.398585
C15	C17	1.382120
C15	H35	1.082889
C16	C18	1.392530
C16	H36	1.081977
C17	H37	1.083310
C18	H38	1.081498
C19	H40	1.091600
C19	H39	1.092127
C19	H41	1.091364
C20	H43	1.091461
C20	H44	1.091131
C20	H42	1.091616
C21	H45	1.091712
C21	H46	1.092076
C21	H47	1.090846
C22	C23	1.458604
C22	H48	1.093600
C22	H49	1.089836
C23	C24	1.201326
C24	H50	1.067758

Solvation input


CPCM Dielectric	-0.03650830Eh
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	-1438.80145821	Eh
Nuclear Repulsion	2364.19198605	Eh
Electronic Energy	-3802.99344427	Eh
One Electron Energy	-6667.48063607	Eh
Two Electron Energy	2864.48719180	Eh
Potential Energy	-2872.06605872	Eh
Kinetic Energy	1433.26460051	Eh
Virial Ratio	2.00386311
Dispersion correction	-0.027024542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.94363	19.20273	-0.74090
y	-18.96024	17.59991	-1.36034
z	-3.97784	2.91308	-1.06476
μ [Debye]			4.77774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1438.80145821	Eh
Final Single Point Energy	-1438.82848275
CPCM Dielectric	-0.0365083	Eh
Nuclear Repulsion	2364.19198605	Eh
Dispersion correction	-0.027024542	Eh

Report data

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