benfuresate_CONF3_water

Title:	benfuresate_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368983
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_CONF3_water
S	-2.696786	0.698781	-0.092979
O	3.293635	-1.484445	-0.577725
O	-1.703880	0.053220	1.025610
O	-3.771622	1.263883	0.695105
O	-1.921103	1.556264	-0.969212
C	3.104112	0.885088	-0.117685
C	1.831997	0.120314	0.130056
C	4.068771	-0.273281	-0.476420
C	2.033361	-1.216627	-0.175471
C	3.577697	1.639815	1.120535
C	2.922912	1.849633	-1.289595
C	0.590460	0.566781	0.527772
C	1.020965	-2.154237	-0.073587
C	-0.437080	-0.366025	0.611771
C	-0.234504	-1.706490	0.324873
C	-3.282464	-0.714471	-1.005970
C	-4.061820	-1.695323	-0.156073
H	4.575173	-0.114170	-1.429449
H	4.828984	-0.420914	0.293704
H	2.859350	2.409913	1.405305
H	3.708649	0.968658	1.970203
H	4.533205	2.131464	0.929317
H	2.588692	1.329366	-2.188216
H	2.183140	2.614568	-1.048429
H	3.862307	2.354477	-1.522200
H	0.420757	1.608220	0.771276
H	1.187204	-3.198392	-0.302281
H	-1.053196	-2.409620	0.413327
H	-3.901974	-0.287376	-1.798084
H	-2.413657	-1.170741	-1.482085
H	-3.451787	-2.138532	0.628609
H	-4.937963	-1.235208	0.295606
H	-4.407157	-2.502007	-0.800444

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	O5	1.450774
S1	O3	1.629065
S1	O4	1.447650
S1	C16	1.781531
O2	C9	1.349750
O2	C8	1.441533
O3	C14	1.397072
C6	C7	1.504836
C6	C8	1.549541
C6	C10	1.525478
C6	C11	1.528579
C7	C9	1.386112
C7	C12	1.378015
C8	H18	1.090882
C8	H19	1.092159
C9	C13	1.383632
C10	H21	1.090658
C10	H22	1.091457
C10	H20	1.090948
C11	H24	1.091123
C11	H25	1.091529
C11	H23	1.090826
C12	C14	1.390331
C12	H26	1.082907
C13	H27	1.081756
C13	C15	1.391205
C14	C15	1.385711
C15	H28	1.082808
C16	H30	1.090731
C16	C17	1.513866
C16	H29	1.092542
C17	H32	1.087817
C17	H33	1.088674
C17	H31	1.088256

Solvation input


CPCM Dielectric	-0.03340152Eh
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	-1166.10076643	Eh
Nuclear Repulsion	1434.72410873	Eh
Electronic Energy	-2600.82487516	Eh
One Electron Energy	-4446.34199894	Eh
Two Electron Energy	1845.51712378	Eh
Potential Energy	-2327.94587055	Eh
Kinetic Energy	1161.84510412	Eh
Virial Ratio	2.00366285
Dispersion correction	-0.016269008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.39680	-9.27872	1.11808
y	-0.51115	-1.04588	-1.55703
z	-2.97073	2.19594	-0.77479
μ [Debye]			5.25528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.10076643	Eh
Final Single Point Energy	-1166.11703544
CPCM Dielectric	-0.03340152	Eh
Nuclear Repulsion	1434.72410873	Eh
Dispersion correction	-0.016269008	Eh

Report data

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