benfuresate_CONF66_water

Title:	benfuresate_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368969
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_CONF66_water
S	-2.767769	-0.403766	-0.066324
O	3.628139	-0.972949	-0.476997
O	-1.615864	-0.724358	1.041475
O	-2.195229	-0.543888	-1.392442
O	-3.893137	-1.232416	0.314742
C	2.901161	1.254893	0.131191
C	1.819590	0.215055	0.254142
C	4.115792	0.360405	-0.223674
C	2.324867	-1.018583	-0.126593
C	3.129979	2.007091	1.437999
C	2.576257	2.234820	-0.995749
C	0.498373	0.341739	0.629140
C	1.546528	-2.162894	-0.135233
C	-0.287555	-0.803617	0.621521
C	0.214283	-2.037804	0.242726
C	-3.124353	1.308866	0.272254
C	-4.250121	1.813108	-0.611759
H	4.642397	0.704005	-1.115330
H	4.832972	0.309257	0.599573
H	3.347111	1.322337	2.258570
H	3.970563	2.697077	1.343887
H	2.250237	2.592280	1.710155
H	1.665930	2.793404	-0.771795
H	3.386629	2.954426	-1.125589
H	2.428542	1.718790	-1.945522
H	0.084657	1.298105	0.929388
H	1.950138	-3.123130	-0.427883
H	-0.427244	-2.909414	0.252345
H	-3.378732	1.373683	1.330840
H	-2.198323	1.861098	0.104230
H	-4.424653	2.861493	-0.374526
H	-3.998467	1.749861	-1.669202
H	-5.179081	1.273692	-0.435546

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	1.448560
S1	O4	1.451215
S1	O3	1.629995
S1	C16	1.781824
O2	C9	1.350327
O2	C8	1.442155
O3	C14	1.395367
C6	C7	1.505382
C6	C8	1.549634
C6	C10	1.525092
C6	C11	1.528337
C7	C9	1.386408
C7	C12	1.379234
C8	H18	1.091066
C8	H19	1.093023
C9	C13	1.383956
C10	H20	1.090583
C10	H21	1.091567
C10	H22	1.091083
C11	H23	1.091268
C11	H24	1.091510
C11	H25	1.090952
C12	C14	1.389094
C12	H26	1.084410
C13	H27	1.081942
C13	C15	1.390459
C14	C15	1.385115
C15	H28	1.082291
C16	H30	1.091203
C16	H29	1.090649
C16	C17	1.517594
C17	H33	1.088571
C17	H32	1.088814
C17	H31	1.088968

Solvation input


CPCM Dielectric	-0.03582616Eh
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	-1166.09928691	Eh
Nuclear Repulsion	1425.02242898	Eh
Electronic Energy	-2591.12171589	Eh
One Electron Energy	-4427.01681968	Eh
Two Electron Energy	1835.89510379	Eh
Potential Energy	-2327.93805213	Eh
Kinetic Energy	1161.83876521	Eh
Virial Ratio	2.00366705
Dispersion correction	-0.015645060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.84271	-7.56124	1.28148
y	18.62576	-15.63627	2.98949
z	0.12987	0.66582	0.79568
μ [Debye]			8.51117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.09928691	Eh
Final Single Point Energy	-1166.11493197
CPCM Dielectric	-0.03582616	Eh
Nuclear Repulsion	1425.02242898	Eh
Dispersion correction	-0.015645060	Eh

Report data

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