benfuresate_CONF41_gas

Title:	benfuresate_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369011
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
benfuresate_CONF41_gas
S	-2.854500	-0.260211	0.304166
O	3.537980	-1.372170	0.269677
O	-1.574615	0.340435	1.119516
O	-2.773070	-1.701347	0.271752
O	-3.980145	0.418100	0.888274
C	3.112413	0.834546	-0.550287
C	1.884446	0.178776	0.031327
C	4.022024	-0.407777	-0.666085
C	2.248619	-1.068316	0.517613
C	3.677323	1.846043	0.452181
C	2.883461	1.496634	-1.902574
C	0.600332	0.645790	0.212306
C	1.357292	-1.876845	1.197843
C	-0.306390	-0.163819	0.889302
C	0.063225	-1.406033	1.383710
C	-2.570893	0.366455	-1.351727
C	-3.700925	-0.058051	-2.275868
H	3.964624	-0.836160	-1.673658
H	5.068240	-0.198405	-0.439240
H	2.967116	2.655008	0.627836
H	3.889597	1.379305	1.414532
H	4.603008	2.289239	0.078899
H	2.209449	2.349781	-1.812095
H	3.820645	1.870439	-2.319373
H	2.448075	0.800984	-2.620483
H	0.297595	1.625636	-0.138631
H	1.653902	-2.844709	1.577850
H	-0.657189	-2.009195	1.917280
H	-2.501359	1.451563	-1.271672
H	-1.609341	-0.022716	-1.689552
H	-3.766331	-1.141783	-2.352556
H	-4.660430	0.325040	-1.933033
H	-3.518468	0.339030	-3.273565

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	1.443799
S1	O3	1.632077
S1	O5	1.438181
S1	C16	1.793077
O2	C9	1.347684
O2	C8	1.428287
O3	C14	1.384076
C6	C11	1.522977
C6	C10	1.532055
C6	C7	1.508712
C6	C8	1.544075
C7	C9	1.387204
C7	C12	1.378334
C8	H19	1.090809
C8	H18	1.096362
C9	C13	1.382352
C10	H22	1.092087
C10	H21	1.090424
C10	H20	1.090721
C11	H24	1.091680
C11	H23	1.091026
C11	H25	1.090359
C12	H26	1.083930
C12	C14	1.391379
C13	H27	1.081269
C13	C15	1.389539
C14	C15	1.387137
C15	H28	1.080508
C16	H29	1.090277
C16	H30	1.090945
C16	C17	1.520268
C17	H32	1.088552
C17	H31	1.088409
C17	H33	1.089203

Total SCF energy

	Value	Units
Total Energy	-1166.08319879	Eh
Nuclear Repulsion	1425.81946888	Eh
Electronic Energy	-2591.90266768	Eh
One Electron Energy	-4427.83978531	Eh
Two Electron Energy	1835.93711764	Eh
Potential Energy	-2327.96856462	Eh
Kinetic Energy	1161.88536582	Eh
Virial Ratio	2.00361295
Dispersion correction	-0.015843413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.01551	-11.47931	1.53620
y	9.42447	-8.53884	0.88563
z	-13.70815	12.13208	-1.57607
μ [Debye]			6.03014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.08319879	Eh
Final Single Point Energy	-1166.09904221
Nuclear Repulsion	1425.81946888	Eh
Dispersion correction	-0.015843413	Eh

Report data

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