benfuresate_CONF54_water

Title:	benfuresate_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368974
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_CONF54_water
S	-2.635163	0.253328	0.534112
O	3.603038	-1.186590	0.428965
O	-1.679223	-0.300888	-0.660799
O	-2.884486	-0.835743	1.461618
O	-2.057162	1.476711	1.059678
C	3.155214	0.998571	-0.464585
C	1.907590	0.180804	-0.252874
C	4.171688	0.131850	0.308270
C	2.270682	-1.068989	0.228465
C	3.067626	2.405243	0.111378
C	3.485412	1.051250	-1.957856
C	0.588229	0.461763	-0.534429
C	1.344005	-2.071110	0.450272
C	-0.346880	-0.545277	-0.321920
C	0.010864	-1.791284	0.166445
C	-4.082439	0.610036	-0.435500
C	-4.735339	-0.623160	-1.026109
H	5.133717	0.045519	-0.196830
H	4.340316	0.525818	1.315189
H	4.023499	2.922622	0.009317
H	2.315943	2.996478	-0.413696
H	2.805483	2.388237	1.169706
H	2.697088	1.566686	-2.508668
H	4.420173	1.589363	-2.126733
H	3.592154	0.051470	-2.381932
H	0.287518	1.423764	-0.931792
H	1.635682	-3.042463	0.826800
H	-0.740861	-2.555364	0.312194
H	-4.750962	1.124646	0.258450
H	-3.778142	1.330613	-1.195896
H	-5.637793	-0.310533	-1.549580
H	-4.092055	-1.125836	-1.745238
H	-5.030379	-1.333380	-0.255925

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	O3	1.627510
S1	C16	1.778200
S1	O5	1.451541
S1	O4	1.452069
O2	C8	1.440907
O2	C9	1.352480
O3	C14	1.396318
C6	C11	1.530250
C6	C10	1.522541
C6	C8	1.543285
C6	C7	1.506695
C7	C9	1.387626
C7	C12	1.378015
C8	H19	1.094318
C8	H18	1.089990
C9	C13	1.382814
C10	H21	1.091004
C10	H20	1.091692
C10	H22	1.090443
C11	H24	1.091725
C11	H23	1.091111
C11	H25	1.091235
C12	H26	1.083407
C12	C14	1.390582
C13	H27	1.081839
C13	C15	1.391447
C14	C15	1.385285
C15	H28	1.081735
C16	H29	1.092389
C16	H30	1.090885
C16	C17	1.515213
C17	H33	1.088414
C17	H32	1.087954
C17	H31	1.089119

Solvation input


CPCM Dielectric	-0.03217083Eh
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	-1166.10029353	Eh
Nuclear Repulsion	1423.40673128	Eh
Electronic Energy	-2589.50702481	Eh
One Electron Energy	-4424.38315971	Eh
Two Electron Energy	1834.87613490	Eh
Potential Energy	-2327.94752448	Eh
Kinetic Energy	1161.84723094	Eh
Virial Ratio	2.00366060
Dispersion correction	-0.015480569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.53239	-6.68134	-0.14895
y	7.16028	-6.29922	0.86107
z	-8.78370	6.85941	-1.92429
μ [Debye]			5.37187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.10029353	Eh
Final Single Point Energy	-1166.1157741
CPCM Dielectric	-0.03217083	Eh
Nuclear Repulsion	1423.40673128	Eh
Dispersion correction	-0.015480569	Eh

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