benfuresate_CONF4_octanol

Title:	benfuresate_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368996
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_CONF4_octanol
S	-2.679281	0.686596	-0.075338
O	3.317203	-1.434450	-0.687845
O	-1.678529	-0.014502	1.003738
O	-3.734087	1.232870	0.747836
O	-1.906635	1.557352	-0.937468
C	3.114555	0.899292	-0.131893
C	1.847818	0.119420	0.102301
C	4.099747	-0.262353	-0.394722
C	2.058895	-1.201286	-0.267542
C	3.536574	1.727610	1.075145
C	2.954582	1.789640	-1.365665
C	0.604996	0.538269	0.521965
C	1.054968	-2.150418	-0.201034
C	-0.415692	-0.405299	0.569412
C	-0.201946	-1.730233	0.223742
C	-3.291850	-0.692834	-1.025954
C	-4.077125	-1.688033	-0.198052
H	4.765182	-0.075536	-1.238323
H	4.711802	-0.472312	0.487787
H	4.504326	2.202466	0.901521
H	2.814254	2.519893	1.277825
H	3.621243	1.112309	1.971988
H	2.691686	1.207400	-2.250560
H	2.169376	2.531763	-1.210583
H	3.882039	2.324948	-1.579550
H	0.424625	1.566139	0.812221
H	1.229359	-3.183232	-0.472985
H	-1.012920	-2.444970	0.291596
H	-3.912497	-0.236124	-1.800994
H	-2.431723	-1.143790	-1.523386
H	-3.470141	-2.153939	0.576690
H	-4.947223	-1.229364	0.268085
H	-4.433660	-2.478434	-0.857685

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	1.448608
S1	O3	1.630168
S1	O4	1.445215
S1	C16	1.783743
O2	C9	1.346981
O2	C8	1.439482
O3	C14	1.391445
C6	C7	1.505878
C6	C8	1.545672
C6	C10	1.523533
C6	C11	1.529871
C7	C9	1.387661
C7	C12	1.377011
C8	H18	1.090581
C8	H19	1.094311
C9	C13	1.383165
C10	H22	1.090913
C10	H20	1.091869
C10	H21	1.091118
C11	H24	1.091488
C11	H25	1.092006
C11	H23	1.091401
C12	C14	1.390818
C12	H26	1.083189
C13	H27	1.082162
C13	C15	1.391698
C14	C15	1.385866
C15	H28	1.083112
C16	H30	1.091155
C16	C17	1.514100
C16	H29	1.092920
C17	H33	1.089480
C17	H31	1.088909
C17	H32	1.088454

Solvation input


CPCM Dielectric	-0.02756338Eh
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	-1166.10371723	Eh
Nuclear Repulsion	1435.35481312	Eh
Electronic Energy	-2601.45853035	Eh
One Electron Energy	-4447.55001537	Eh
Two Electron Energy	1846.09148502	Eh
Potential Energy	-2327.96066145	Eh
Kinetic Energy	1161.85694422	Eh
Virial Ratio	2.00365516
Dispersion correction	-0.016274372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.18469	-9.14450	1.04019
y	-0.35540	-1.07676	-1.43216
z	-3.02343	2.29635	-0.72709
μ [Debye]			4.86390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.10371723	Eh
Final Single Point Energy	-1166.1199916
CPCM Dielectric	-0.02756338	Eh
Nuclear Repulsion	1435.35481312	Eh
Dispersion correction	-0.016274372	Eh

Report data

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