benfuresate_CONF25_gas

Title:	benfuresate_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369016
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_CONF25_gas
S	-2.657696	0.653273	0.203247
O	3.379406	-1.318001	-0.770635
O	-1.569793	-0.075887	1.179141
O	-3.775765	0.930823	1.064820
O	-1.999337	1.702725	-0.539587
C	3.068032	1.029137	-0.406094
C	1.868891	0.208455	-0.003625
C	4.105705	-0.103442	-0.571125
C	2.137170	-1.122873	-0.288379
C	3.502166	2.042269	0.645236
C	2.785948	1.725230	-1.740756
C	0.636000	0.590969	0.475922
C	1.196577	-2.115258	-0.087412
C	-0.323285	-0.398413	0.667685
C	-0.049630	-1.730327	0.394782
C	-3.094837	-0.670228	-0.922414
C	-4.167564	-0.203168	-1.892598
H	4.771631	0.045496	-1.422060
H	4.716554	-0.205781	0.332934
H	3.667311	1.567934	1.612907
H	4.427735	2.539876	0.349535
H	2.747005	2.817842	0.779082
H	1.960143	2.431100	-1.643922
H	3.662479	2.279040	-2.083781
H	2.515535	1.006849	-2.515560
H	0.411682	1.625435	0.699457
H	1.417659	-3.153124	-0.295061
H	-0.809353	-2.478667	0.581088
H	-2.186456	-0.974682	-1.443603
H	-3.442471	-1.502430	-0.309570
H	-5.073231	0.096806	-1.368874
H	-3.821606	0.633372	-2.496639
H	-4.423565	-1.020125	-2.565326

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	1.633272
S1	O4	1.438548
S1	O5	1.444503
S1	C16	1.791608
O2	C8	1.429149
O2	C9	1.346772
O3	C14	1.385421
C6	C11	1.531483
C6	C10	1.523221
C6	C8	1.544906
C6	C7	1.507793
C7	C9	1.387621
C7	C12	1.377063
C8	H18	1.090748
C8	H19	1.095871
C9	C13	1.382003
C10	H21	1.091664
C10	H20	1.090254
C10	H22	1.090732
C11	H24	1.092098
C11	H23	1.090680
C11	H25	1.090649
C12	H26	1.081853
C12	C14	1.391358
C13	H27	1.081278
C13	C15	1.390581
C14	C15	1.386852
C15	H28	1.082544
C16	H30	1.090407
C16	H29	1.090636
C16	C17	1.519916
C17	H33	1.088815
C17	H32	1.088279
C17	H31	1.088349

Total SCF energy

	Value	Units
Total Energy	-1166.08392195	Eh
Nuclear Repulsion	1432.58437707	Eh
Electronic Energy	-2598.66829901	Eh
One Electron Energy	-4441.51593718	Eh
Two Electron Energy	1842.84763816	Eh
Potential Energy	-2327.97476710	Eh
Kinetic Energy	1161.89084516	Eh
Virial Ratio	2.00360884
Dispersion correction	-0.015951429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.78524	-8.83766	0.94757
y	3.15181	-3.91693	-0.76512
z	-8.98613	8.08118	-0.90495
μ [Debye]			3.85670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.08392195	Eh
Final Single Point Energy	-1166.09987337
Nuclear Repulsion	1432.58437707	Eh
Dispersion correction	-0.015951429	Eh

Report data

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