benfuresate_CONF28_water

Title:	benfuresate_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368984
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_water
S	-2.780936	-0.552279	-0.337307
O	3.616839	-1.109382	0.009016
O	-1.705710	-0.190414	0.832830
O	-2.109660	-0.475318	-1.621782
O	-3.425990	-1.797061	0.033767
C	3.003024	1.201969	-0.138755
C	1.822790	0.298196	0.108920
C	4.049101	0.146968	-0.548031
C	2.283966	-1.006178	0.222748
C	3.395450	1.898869	1.166570
C	2.771750	2.226166	-1.239549
C	0.486246	0.582256	0.288047
C	1.444831	-2.060446	0.530249
C	-0.361356	-0.474189	0.598253
C	0.096346	-1.775227	0.722536
C	-3.900657	0.812931	-0.113272
C	-3.288929	2.149794	-0.477260
H	4.094041	0.042779	-1.636641
H	5.050294	0.362572	-0.175926
H	2.590484	2.547886	1.514572
H	3.611643	1.179889	1.958487
H	4.284814	2.514686	1.019722
H	2.006383	2.945625	-0.945362
H	3.686748	2.784854	-1.444116
H	2.451760	1.751977	-2.167851
H	0.102285	1.592190	0.202016
H	1.812472	-3.073657	0.620888
H	-0.589623	-2.572827	0.976690
H	-4.758102	0.574898	-0.746381
H	-4.234941	0.773718	0.924335
H	-2.992928	2.188937	-1.523423
H	-4.040734	2.921210	-0.317544
H	-2.429264	2.394750	0.143938

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	1.451348
S1	O5	1.450266
S1	O3	1.629809
S1	C16	1.779822
O2	C8	1.440683
O2	C9	1.353840
O3	C14	1.393859
C6	C10	1.530863
C6	C11	1.521254
C6	C7	1.507017
C6	C8	1.541042
C7	C9	1.388176
C7	C12	1.378088
C8	H18	1.094508
C8	H19	1.089649
C9	C13	1.382095
C10	H22	1.091679
C10	H20	1.091008
C10	H21	1.091240
C11	H23	1.090850
C11	H24	1.091422
C11	H25	1.090410
C12	H26	1.083879
C12	C14	1.389508
C13	H27	1.081652
C13	C15	1.391667
C14	C15	1.384788
C15	H28	1.082272
C16	H30	1.090831
C16	C17	1.514563
C16	H29	1.092107
C17	H31	1.087936
C17	H32	1.088946
C17	H33	1.088538

Solvation input


CPCM Dielectric	-0.03351466Eh
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	-1166.09956002	Eh
Nuclear Repulsion	1429.90954852	Eh
Electronic Energy	-2596.00910854	Eh
One Electron Energy	-4437.13018269	Eh
Two Electron Energy	1841.12107415	Eh
Potential Energy	-2327.95038126	Eh
Kinetic Energy	1161.85082124	Eh
Virial Ratio	2.00365687
Dispersion correction	-0.015888672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.70042	-9.36642	0.33400
y	18.17532	-15.38094	2.79438
z	-0.85932	1.28490	0.42558
μ [Debye]			7.23464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.09956002	Eh
Final Single Point Energy	-1166.11544869
CPCM Dielectric	-0.03351466	Eh
Nuclear Repulsion	1429.90954852	Eh
Dispersion correction	-0.015888672	Eh

Report data

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