benfuresate_CONF55_water

Title:	benfuresate_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368973
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_CONF55_water
S	-2.716558	-0.017683	0.559809
O	3.625110	-0.824573	0.705521
O	-1.732871	-0.933008	-0.366031
O	-3.200770	-0.838705	1.652880
O	-2.025482	1.216807	0.885185
C	2.907578	0.921874	-0.769647
C	1.784675	0.006440	-0.355799
C	4.109472	0.073135	-0.312197
C	2.287981	-0.936888	0.529437
C	2.819894	2.229087	0.021519
C	2.945658	1.203086	-2.264196
C	0.440180	0.035320	-0.652160
C	1.480421	-1.874004	1.145641
C	-0.375307	-0.912131	-0.043788
C	0.120120	-1.846126	0.850054
C	-4.011518	0.266223	-0.624978
C	-3.558140	1.077983	-1.821136
H	4.504587	-0.524820	-1.139258
H	4.920796	0.666005	0.109377
H	1.897759	2.763171	-0.213419
H	2.837482	2.050804	1.098013
H	3.659017	2.882669	-0.224134
H	2.977208	0.280737	-2.844866
H	2.065688	1.767918	-2.575700
H	3.824544	1.796005	-2.523494
H	0.026443	0.761600	-1.341841
H	1.881234	-2.607311	1.832506
H	-0.543949	-2.570555	1.302951
H	-4.400560	-0.713498	-0.905290
H	-4.790300	0.781794	-0.058534
H	-3.173951	2.053211	-1.529365
H	-2.802188	0.559784	-2.407455
H	-4.420368	1.242507	-2.465351

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	C16	1.777989
S1	O4	1.450291
S1	O3	1.631760
S1	O5	1.451696
O2	C9	1.353342
O2	C8	1.440915
O3	C14	1.395441
C6	C11	1.521252
C6	C10	1.530503
C6	C8	1.540833
C6	C7	1.506719
C7	C9	1.388102
C7	C12	1.377073
C8	H19	1.089709
C8	H18	1.094393
C9	C13	1.382044
C10	H22	1.091624
C10	H21	1.091299
C10	H20	1.091226
C11	H25	1.091434
C11	H24	1.091062
C11	H23	1.090367
C12	C14	1.390251
C12	H26	1.083661
C13	H27	1.081746
C13	C15	1.392325
C14	C15	1.384467
C15	H28	1.082082
C16	H30	1.092325
C16	C17	1.515025
C16	H29	1.090771
C17	H31	1.088026
C17	H32	1.088009
C17	H33	1.088815

Solvation input


CPCM Dielectric	-0.03257296Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1166.09977811	Eh
Nuclear Repulsion	1433.27021453	Eh
Electronic Energy	-2599.36999264	Eh
One Electron Energy	-4443.98727328	Eh
Two Electron Energy	1844.61728064	Eh
Potential Energy	-2327.95515963	Eh
Kinetic Energy	1161.85538153	Eh
Virial Ratio	2.00365312
Dispersion correction	-0.015899400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.99124	-7.94179	0.04946
y	10.97283	-10.26415	0.70868
z	-12.90563	10.36783	-2.53781
μ [Debye]			6.69856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.09977811	Eh
Final Single Point Energy	-1166.11567751
CPCM Dielectric	-0.03257296	Eh
Nuclear Repulsion	1433.27021453	Eh
Dispersion correction	-0.015899400	Eh

Report data

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