benfuresate_CONF13_gas

Title:	benfuresate_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369020
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_CONF13_gas
S	-2.787667	0.488714	-0.500922
O	3.331917	-1.347608	0.722758
O	-1.686501	-0.460335	-1.238896
O	-2.142529	1.683387	-0.007130
O	-3.857168	0.552465	-1.459294
C	2.917469	0.951752	0.210312
C	1.741367	0.062457	-0.102310
C	4.003501	-0.130549	0.387495
C	2.067034	-1.233296	0.271157
C	2.660413	1.697567	1.523218
C	3.261571	1.931825	-0.902988
C	0.492227	0.363440	-0.597490
C	1.158215	-2.269177	0.168530
C	-0.432021	-0.671727	-0.695663
C	-0.108312	-1.966390	-0.319088
C	-3.317067	-0.506412	0.901116
C	-2.383669	-0.460307	2.097561
H	4.555001	-0.280512	-0.547965
H	4.718696	0.100250	1.177740
H	2.463245	1.006382	2.343603
H	3.521656	2.310504	1.797544
H	1.796023	2.356257	1.431090
H	3.397954	1.421806	-1.856881
H	2.469916	2.671266	-1.031552
H	4.178747	2.478655	-0.676190
H	0.235253	1.367608	-0.905696
H	1.419867	-3.280279	0.448492
H	-0.846160	-2.750749	-0.429191
H	-4.297852	-0.098126	1.154497
H	-3.476522	-1.517500	0.524571
H	-2.835312	-1.016617	2.918729
H	-1.414389	-0.906602	1.889283
H	-2.224216	0.561475	2.434294

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	1.444741
S1	O5	1.437489
S1	O3	1.630296
S1	C16	1.798958
O2	C8	1.429916
O2	C9	1.347939
O3	C14	1.383296
C6	C8	1.543449
C6	C7	1.507247
C6	C10	1.531679
C6	C11	1.522625
C7	C9	1.387268
C7	C12	1.377006
C8	H19	1.090532
C8	H18	1.096233
C9	C13	1.381859
C10	H20	1.090708
C10	H21	1.092102
C10	H22	1.090656
C11	H25	1.091637
C11	H23	1.090244
C11	H24	1.090880
C12	H26	1.081379
C12	C14	1.391202
C13	H27	1.081281
C13	C15	1.390519
C14	C15	1.386632
C15	H28	1.082479
C16	C17	1.518169
C16	H30	1.090647
C16	H29	1.092172
C17	H33	1.087590
C17	H31	1.089853
C17	H32	1.087227

Total SCF energy

	Value	Units
Total Energy	-1166.08199308	Eh
Nuclear Repulsion	1446.43782832	Eh
Electronic Energy	-2612.51982140	Eh
One Electron Energy	-4469.16834645	Eh
Two Electron Energy	1856.64852505	Eh
Potential Energy	-2327.97808885	Eh
Kinetic Energy	1161.89609577	Eh
Virial Ratio	2.00360264
Dispersion correction	-0.016780948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.85730	-11.87293	0.98437
y	4.13199	-4.66981	-0.53783
z	10.09670	-8.92843	1.16826
μ [Debye]			4.11668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.08199308	Eh
Final Single Point Energy	-1166.09877403
Nuclear Repulsion	1446.43782832	Eh
Dispersion correction	-0.016780948	Eh

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