Propargite_CONF134_gas

Title:	Propargite_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/342953
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_CONF134_gas
S	2.653298	1.547786	-1.754686
O	0.683058	-2.147124	0.423851
O	3.032322	0.411818	-0.678307
O	2.306721	2.782345	-0.700541
O	1.396257	1.202859	-2.418146
C	1.749022	-1.590057	-0.325426
C	2.030024	-0.170869	0.186997
C	2.950578	-2.503111	-0.135237
C	2.572225	-0.164560	1.604122
C	3.470731	-2.496237	1.299202
C	3.782288	-1.078473	1.768196
C	-4.640734	-0.110729	0.318241
C	-0.562764	-1.625143	0.320557
C	-3.211771	-0.641073	0.290675
C	-1.028271	-0.885704	-0.757227
C	-1.425366	-1.872092	1.386998
C	-2.334304	-0.410306	-0.760132
C	-2.718451	-1.387693	1.364507
C	-4.993701	0.659580	-0.953822
C	-5.619938	-1.282811	0.458220
C	-4.809318	0.838468	1.512220
C	1.018163	3.390807	-0.707329
C	0.054061	2.713784	0.147635
C	-0.751003	2.147640	0.834530
H	1.493924	-1.548768	-1.391107
H	1.113462	0.421231	0.147391
H	2.680764	-3.514371	-0.447307
H	3.738967	-2.169427	-0.814778
H	1.768531	-0.490539	2.269909
H	2.807008	0.863258	1.887765
H	2.730675	-2.951114	1.962574
H	4.365798	-3.118581	1.364149
H	4.626615	-0.678974	1.199571
H	4.094660	-1.087127	2.814502
H	-0.392092	-0.636093	-1.595133
H	-1.068936	-2.446764	2.232457
H	-2.645601	0.170858	-1.616645
H	-3.355803	-1.599236	2.214840
H	-6.022829	1.017563	-0.897653
H	-4.915053	0.034111	-1.844505
H	-4.353814	1.532456	-1.093962
H	-5.451314	-1.851161	1.373611
H	-5.526592	-1.974550	-0.379936
H	-6.650517	-0.922263	0.484129
H	-4.135794	1.693941	1.430724
H	-4.605673	0.343578	2.462675
H	-5.829670	1.224797	1.557635
H	1.185990	4.407415	-0.348688
H	0.613769	3.462148	-1.720710
H	-1.459835	1.612283	1.422342

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	O3	1.610178
S1	O5	1.462637
S1	O4	1.659962
O2	C6	1.417046
O2	C13	1.354698
O3	C7	1.446678
O4	C22	1.425010
C6	H25	1.096565
C6	C8	1.521044
C6	C7	1.534807
C7	C9	1.517322
C7	H26	1.091896
C8	H27	1.092169
C8	H28	1.093013
C8	C10	1.525851
C9	H29	1.093370
C9	H30	1.091781
C9	C11	1.525257
C10	C11	1.525476
C10	H31	1.093004
C10	H32	1.092097
C11	H33	1.093536
C11	H34	1.091974
C12	C19	1.528433
C12	C21	1.534595
C12	C20	1.533692
C12	C14	1.524454
C13	C15	1.387474
C13	C16	1.393687
C14	C17	1.388307
C14	C18	1.397827
C15	C17	1.389868
C15	H35	1.081257
C16	C18	1.381020
C16	H36	1.082632
C17	H37	1.080866
C18	H38	1.083529
C19	H39	1.091060
C19	H40	1.091198
C19	H41	1.091333
C20	H44	1.092135
C20	H43	1.090744
C20	H42	1.090595
C21	H46	1.090758
C21	H47	1.091985
C21	H45	1.091838
C22	C23	1.455615
C22	H49	1.093419
C22	H48	1.091000
C23	C24	1.200197
C24	H50	1.065163

Total SCF energy

	Value	Units
Total Energy	-1438.79138124	Eh
Nuclear Repulsion	2405.12854595	Eh
Electronic Energy	-3843.91992719	Eh
One Electron Energy	-6748.30424751	Eh
Two Electron Energy	2904.38432032	Eh
Potential Energy	-2872.06702696	Eh
Kinetic Energy	1433.27564572	Eh
Virial Ratio	2.00384834
Dispersion correction	-0.030905222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.92170	23.80494	-0.11676
y	-7.68540	8.03978	0.35438
z	12.10901	-11.69624	0.41277
μ [Debye]			1.41430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1438.79138124	Eh
Final Single Point Energy	-1438.82228646
Nuclear Repulsion	2405.12854595	Eh
Dispersion correction	-0.030905222	Eh

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