benfuresate_CONF7_octanol

Title:	benfuresate_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368988
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_CONF7_octanol
S	-2.624181	0.392305	-0.127201
O	3.549207	-1.016577	0.847561
O	-1.649229	-0.727913	-0.801558
O	-2.143654	0.677833	1.210256
O	-2.756273	1.483357	-1.072095
C	3.015519	1.058612	-0.222580
C	1.852636	0.099689	-0.188854
C	4.153779	0.089249	0.154063
C	2.249353	-1.045410	0.488657
C	2.818601	2.129166	0.854078
C	3.248713	1.703751	-1.580873
C	0.552637	0.238478	-0.624090
C	1.373789	-2.081228	0.755358
C	-0.333627	-0.799584	-0.354950
C	0.056109	-1.936536	0.331328
C	-4.137105	-0.543576	-0.066833
C	-5.272623	0.332285	0.431499
H	4.653141	-0.296434	-0.741003
H	4.905380	0.534877	0.806030
H	1.932843	2.731110	0.644886
H	2.693360	1.687528	1.844442
H	3.678778	2.800793	0.892640
H	2.420872	2.361938	-1.849735
H	4.156662	2.310175	-1.570342
H	3.352974	0.956658	-2.368724
H	0.232939	1.121965	-1.164795
H	1.690610	-2.972238	1.281288
H	-0.663913	-2.721154	0.525292
H	-4.327009	-0.916648	-1.073952
H	-3.956081	-1.392833	0.592502
H	-6.174366	-0.275153	0.489210
H	-5.076636	0.727879	1.427151
H	-5.472904	1.161146	-0.244941

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	1.449560
S1	O5	1.449368
S1	O3	1.631005
S1	C16	1.780016
O2	C9	1.348801
O2	C8	1.438505
O3	C14	1.391188
C6	C11	1.521691
C6	C10	1.531031
C6	C8	1.541804
C6	C7	1.507636
C7	C9	1.388401
C7	C12	1.377930
C8	H18	1.095106
C8	H19	1.090206
C9	C13	1.382266
C10	H20	1.091176
C10	H22	1.092005
C10	H21	1.091582
C11	H24	1.091894
C11	H23	1.091246
C11	H25	1.090746
C12	H26	1.084029
C12	C14	1.391213
C13	H27	1.082071
C13	C15	1.391768
C14	C15	1.384027
C15	H28	1.082441
C16	H29	1.090658
C16	H30	1.090289
C16	C17	1.518179
C17	H32	1.089141
C17	H33	1.088437
C17	H31	1.088785

Solvation input


CPCM Dielectric	-0.02652751Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1166.10172825	Eh
Nuclear Repulsion	1424.24835936	Eh
Electronic Energy	-2590.35008761	Eh
One Electron Energy	-4425.95628400	Eh
Two Electron Energy	1835.60619640	Eh
Potential Energy	-2327.96012743	Eh
Kinetic Energy	1161.85839918	Eh
Virial Ratio	2.00365219
Dispersion correction	-0.015394276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.59150	-4.84014	-0.24864
y	6.27138	-7.11169	-0.84031
z	-0.35919	0.04906	-0.31013
μ [Debye]			2.36281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.10172825	Eh
Final Single Point Energy	-1166.11712253
CPCM Dielectric	-0.02652751	Eh
Nuclear Repulsion	1424.24835936	Eh
Dispersion correction	-0.015394276	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License