benfuresate_CONF28_octanol

Title:	benfuresate_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368999
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_CONF28_octanol
S	-2.834188	-0.585923	-0.192976
O	3.602564	-1.117012	-0.072765
O	-1.682224	-0.098709	0.854193
O	-2.246990	-0.666952	-1.515631
O	-3.468571	-1.758257	0.373030
C	3.044191	1.213895	-0.110215
C	1.844197	0.324970	0.099116
C	4.074159	0.154129	-0.552872
C	2.277836	-0.992444	0.147002
C	3.443581	1.854596	1.221617
C	2.841609	2.280940	-1.176245
C	0.515383	0.628998	0.305701
C	1.414289	-2.039780	0.408832
C	-0.356271	-0.418067	0.580195
C	0.075816	-1.733873	0.635504
C	-3.936152	0.804918	-0.067019
C	-3.360633	2.079759	-0.644631
H	4.144130	0.105955	-1.644616
H	5.072416	0.326391	-0.149483
H	2.650807	2.506619	1.592103
H	3.641118	1.102653	1.987833
H	4.345939	2.458530	1.104282
H	2.089547	3.007683	-0.864988
H	3.769137	2.828044	-1.357146
H	2.518422	1.846352	-2.123019
H	0.154959	1.650486	0.272525
H	1.759232	-3.064819	0.444140
H	-0.619912	-2.531594	0.863294
H	-4.835476	0.489006	-0.601168
H	-4.197175	0.901202	0.988053
H	-3.130582	1.976887	-1.703461
H	-4.104564	2.868882	-0.542469
H	-2.464014	2.402323	-0.117858

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	1.449408
S1	O5	1.448161
S1	O3	1.631245
S1	C16	1.778940
O2	C8	1.438299
O2	C9	1.348599
O3	C14	1.391120
C6	C10	1.530943
C6	C11	1.521856
C6	C7	1.507976
C6	C8	1.542687
C7	C9	1.387774
C7	C12	1.378716
C8	H18	1.095044
C8	H19	1.090373
C9	C13	1.382455
C10	H22	1.092133
C10	H20	1.091277
C10	H21	1.091570
C11	H23	1.091162
C11	H24	1.091951
C11	H25	1.090733
C12	H26	1.083718
C12	C14	1.389774
C13	H27	1.082099
C13	C15	1.391571
C14	C15	1.386039
C15	H28	1.082721
C16	H30	1.091137
C16	C17	1.513300
C16	H29	1.092657
C17	H33	1.088790
C17	H31	1.088406
C17	H32	1.089305

Solvation input


CPCM Dielectric	-0.02763598Eh
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	-1166.10211418	Eh
Nuclear Repulsion	1426.86990783	Eh
Electronic Energy	-2592.97202201	Eh
One Electron Energy	-4430.93447147	Eh
Two Electron Energy	1837.96244946	Eh
Potential Energy	-2327.95691156	Eh
Kinetic Energy	1161.85479738	Eh
Virial Ratio	2.00365563
Dispersion correction	-0.015772729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.03737	-9.62045	0.41692
y	18.14427	-15.44378	2.70050
z	-1.52253	1.73953	0.21700
μ [Debye]			6.96730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.10211418	Eh
Final Single Point Energy	-1166.11788691
CPCM Dielectric	-0.02763598	Eh
Nuclear Repulsion	1426.86990783	Eh
Dispersion correction	-0.015772729	Eh

Report data

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