benfuresate_CONF65_water

Title:	benfuresate_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368970
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_CONF65_water
S	-2.686699	0.458409	0.011038
O	3.479135	-1.445317	-0.281827
O	-1.536883	0.197550	1.136475
O	-3.346410	1.679417	0.425072
O	-2.082335	0.389084	-1.305780
C	3.293788	0.918866	0.062980
C	1.979561	0.199663	0.218329
C	4.114368	-0.195588	-0.614878
C	2.197428	-1.160088	0.047600
C	3.851117	1.257020	1.447869
C	3.210650	2.169473	-0.799069
C	0.729662	0.667238	0.559001
C	1.192406	-2.093825	0.219099
C	-0.284166	-0.266501	0.734112
C	-0.069262	-1.624930	0.574380
C	-3.760182	-0.938396	0.277959
C	-4.969324	-0.876887	-0.636509
H	4.102327	-0.083508	-1.703637
H	5.149994	-0.235967	-0.278713
H	3.954505	0.365680	2.068805
H	4.834402	1.723488	1.363304
H	3.191464	1.952732	1.968596
H	2.589828	2.929273	-0.322094
H	4.201337	2.601717	-0.949452
H	2.784226	1.952385	-1.778952
H	0.539016	1.723993	0.703826
H	1.370301	-3.152777	0.087863
H	-0.878246	-2.328425	0.726569
H	-3.163977	-1.833936	0.097900
H	-4.044455	-0.917834	1.330350
H	-5.592709	-1.746085	-0.433887
H	-5.571193	0.012074	-0.457671
H	-4.687087	-0.909147	-1.687313

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	1.448276
S1	O5	1.450542
S1	O3	1.629949
S1	C16	1.781762
O2	C9	1.353754
O2	C8	1.440926
O3	C14	1.395184
C6	C10	1.530647
C6	C11	1.521203
C6	C7	1.506180
C6	C8	1.541055
C7	C9	1.387637
C7	C12	1.377291
C8	H19	1.089568
C8	H18	1.094579
C9	C13	1.382514
C10	H21	1.091601
C10	H22	1.091015
C10	H20	1.091209
C11	H23	1.090973
C11	H24	1.091289
C11	H25	1.090475
C12	C14	1.389381
C12	H26	1.083536
C13	H27	1.081780
C13	C15	1.392082
C14	C15	1.384568
C15	H28	1.082830
C16	H30	1.090303
C16	H29	1.090813
C16	C17	1.517254
C17	H33	1.088525
C17	H31	1.088655
C17	H32	1.088339

Solvation input


CPCM Dielectric	-0.03427148Eh
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	-1166.09960911	Eh
Nuclear Repulsion	1419.01772401	Eh
Electronic Energy	-2585.11733313	Eh
One Electron Energy	-4415.28547283	Eh
Two Electron Energy	1830.16813970	Eh
Potential Energy	-2327.95066423	Eh
Kinetic Energy	1161.85105512	Eh
Virial Ratio	2.00365671
Dispersion correction	-0.015502011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.97603	-7.52483	0.45120
y	1.54127	-2.85226	-1.31098
z	-0.82418	1.28944	0.46526
μ [Debye]			3.71722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.09960911	Eh
Final Single Point Energy	-1166.11511112
CPCM Dielectric	-0.03427148	Eh
Nuclear Repulsion	1419.01772401	Eh
Dispersion correction	-0.015502011	Eh

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