benfuresate_CONF8_water

Title:	benfuresate_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368968
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_CONF8_water
S	-2.714949	0.708921	0.177931
O	3.330489	-1.407382	-0.748019
O	-1.660980	-0.123148	1.092825
O	-3.866994	0.839363	1.045620
O	-2.069896	1.906572	-0.326236
C	3.073202	0.924123	-0.281635
C	1.826211	0.129617	0.017592
C	4.084131	-0.230347	-0.395896
C	2.061072	-1.194399	-0.327285
C	3.459106	1.907455	0.812230
C	2.910230	1.647627	-1.621079
C	0.588244	0.523830	0.478698
C	1.081604	-2.164467	-0.231784
C	-0.404560	-0.448103	0.573213
C	-0.172131	-1.768505	0.222378
C	-3.067463	-0.387871	-1.184723
C	-3.771748	-1.659316	-0.762286
H	4.846792	-0.068624	-1.156659
H	4.576797	-0.413469	0.564197
H	2.718661	2.703877	0.899522
H	3.542863	1.415953	1.782083
H	4.419081	2.375936	0.588408
H	2.670681	0.954069	-2.428968
H	2.109481	2.386679	-1.566593
H	3.831813	2.168222	-1.888599
H	0.401704	1.548501	0.773841
H	1.272795	-3.196271	-0.494647
H	-0.962339	-2.501321	0.321651
H	-3.685325	0.209269	-1.859042
H	-2.119978	-0.576330	-1.691861
H	-3.193169	-2.242778	-0.049130
H	-4.750592	-1.454109	-0.334292
H	-3.918080	-2.275520	-1.648215

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	1.784389
S1	O5	1.450740
S1	O3	1.624876
S1	O4	1.448139
O2	C9	1.354178
O2	C8	1.441311
O3	C14	1.397921
C6	C7	1.508563
C6	C8	1.538777
C6	C11	1.531055
C6	C10	1.520659
C7	C9	1.388207
C7	C12	1.378617
C8	H18	1.089296
C8	H19	1.094546
C9	C13	1.381850
C10	H22	1.091386
C10	H21	1.090506
C10	H20	1.090948
C11	H23	1.091371
C11	H25	1.091742
C11	H24	1.091039
C12	H26	1.082524
C12	C14	1.392568
C13	H27	1.081790
C13	C15	1.391007
C14	C15	1.385846
C15	H28	1.082268
C16	H29	1.092262
C16	C17	1.513619
C16	H30	1.091070
C17	H31	1.088013
C17	H32	1.087853
C17	H33	1.089032

Solvation input


CPCM Dielectric	-0.03297753Eh
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	-1166.10113337	Eh
Nuclear Repulsion	1435.81177593	Eh
Electronic Energy	-2601.91290930	Eh
One Electron Energy	-4448.29752953	Eh
Two Electron Energy	1846.38462023	Eh
Potential Energy	-2327.93279374	Eh
Kinetic Energy	1161.83166037	Eh
Virial Ratio	2.00367478
Dispersion correction	-0.016375241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.24418	-9.82834	1.41584
y	0.34902	-1.59976	-1.25075
z	-6.61756	5.19261	-1.42496
μ [Debye]			6.01471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.10113337	Eh
Final Single Point Energy	-1166.11750861
CPCM Dielectric	-0.03297753	Eh
Nuclear Repulsion	1435.81177593	Eh
Dispersion correction	-0.016375241	Eh

Report data

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