Propargite_CONF135_gas

Title:	Propargite_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/342952
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_gas
S	2.794075	1.921571	-1.292709
O	0.691271	-2.063138	0.059676
O	3.141608	0.590171	-0.458307
O	2.387324	2.906686	-0.019242
O	1.571665	1.718045	-2.069577
C	1.753655	-1.379292	-0.580898
C	2.123435	-0.148427	0.258882
C	2.913852	-2.358103	-0.680814
C	2.704656	-0.528661	1.609447
C	3.473426	-2.741929	0.685671
C	3.868906	-1.506742	1.488701
C	-4.728008	-0.298947	0.166383
C	-0.568748	-1.570771	0.022961
C	-3.266696	-0.727091	0.094235
C	-1.477614	-2.159819	0.902096
C	-1.012014	-0.557500	-0.814018
C	-2.792105	-1.741885	0.931225
C	-2.344050	-0.156848	-0.771342
C	-5.627659	-1.495977	-0.170635
C	-5.046526	0.194580	1.583793
C	-5.047446	0.831045	-0.812626
C	1.107266	3.530923	0.027338
C	0.094979	2.725121	0.694440
C	-0.750088	2.065957	1.233801
H	1.460785	-1.064633	-1.589109
H	1.239988	0.477804	0.406062
H	2.584300	-3.242760	-1.229913
H	3.698876	-1.894081	-1.283371
H	1.903466	-0.978014	2.202072
H	3.003176	0.380950	2.134658
H	2.730465	-3.321384	1.239445
H	4.337790	-3.396332	0.553687
H	4.718996	-1.011954	1.011117
H	4.205157	-1.796918	2.486345
H	-1.138807	-2.949949	1.560039
H	-0.345597	-0.038841	-1.489703
H	-3.463969	-2.226312	1.629825
H	-2.638753	0.641608	-1.438007
H	-6.681140	-1.211574	-0.125621
H	-5.483532	-2.325219	0.522887
H	-5.423071	-1.868319	-1.175157
H	-4.430505	1.056092	1.848098
H	-4.875702	-0.576247	2.336117
H	-6.092469	0.499065	1.660619
H	-6.098348	1.111298	-0.725651
H	-4.875777	0.535932	-1.849030
H	-4.455162	1.725797	-0.612629
H	1.264938	4.457801	0.580596
H	0.754205	3.801081	-0.971584
H	-1.497026	1.450652	1.677915

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	1.660607
S1	O3	1.609233
S1	O5	1.462612
O2	C6	1.416559
O2	C13	1.353300
O3	C7	1.447951
O4	C22	1.424918
C6	H25	1.096026
C6	C8	1.521220
C6	C7	1.535251
C7	C9	1.518691
C7	H26	1.092843
C8	H27	1.092123
C8	H28	1.093002
C8	C10	1.525689
C9	H29	1.093173
C9	H30	1.091949
C9	C11	1.525352
C10	H32	1.092148
C10	C11	1.525434
C10	H31	1.092897
C11	H33	1.093414
C11	H34	1.092044
C12	C20	1.534299
C12	C21	1.528850
C12	C14	1.524449
C12	C19	1.534873
C13	C16	1.386988
C13	C15	1.394953
C14	C17	1.398426
C14	C18	1.387687
C15	C17	1.379639
C15	H35	1.082582
C16	H36	1.081512
C16	C18	1.391640
C17	H37	1.083565
C18	H38	1.081122
C19	H40	1.090591
C19	H39	1.092123
C19	H41	1.090669
C20	H42	1.091578
C20	H44	1.092067
C20	H43	1.090572
C21	H47	1.091504
C21	H45	1.091101
C21	H46	1.091190
C22	C23	1.455702
C22	H48	1.090898
C22	H49	1.093381
C23	C24	1.199811
C24	H50	1.064779

Total SCF energy

	Value	Units
Total Energy	-1438.79195882	Eh
Nuclear Repulsion	2390.49491706	Eh
Electronic Energy	-3829.28687588	Eh
One Electron Energy	-6719.03139269	Eh
Two Electron Energy	2889.74451680	Eh
Potential Energy	-2872.05562662	Eh
Kinetic Energy	1433.26366780	Eh
Virial Ratio	2.00385713
Dispersion correction	-0.030271162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.87471	24.77378	-0.10092
y	-11.31036	11.54811	0.23775
z	8.87355	-8.40774	0.46581
μ [Debye]			1.35381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1438.79195882	Eh
Final Single Point Energy	-1438.82222998
Nuclear Repulsion	2390.49491706	Eh
Dispersion correction	-0.030271162	Eh

Report data

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