benfuresate_CONF22_water

Title:	benfuresate_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368985
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_CONF22_water
S	-2.716894	0.389143	-0.439957
O	3.375047	-1.230575	0.888787
O	-1.583357	-0.417246	-1.276724
O	-2.215187	1.705650	-0.091813
O	-3.887638	0.287296	-1.286677
C	2.998286	1.041723	0.214407
C	1.832441	0.137141	-0.091614
C	4.070425	-0.017668	0.541877
C	2.128437	-1.136352	0.372062
C	2.664258	1.898225	1.438014
C	3.417237	1.922378	-0.953962
C	0.597529	0.414257	-0.639595
C	1.218482	-2.174882	0.301454
C	-0.326119	-0.623769	-0.700056
C	-0.031553	-1.897392	-0.240419
C	-2.930311	-0.576615	1.042413
C	-4.020777	0.027528	1.910300
H	4.702073	-0.220860	-0.328269
H	4.710324	0.262111	1.378529
H	3.517473	2.518729	1.718310
H	1.822163	2.558552	1.225569
H	2.398215	1.283231	2.299326
H	2.634807	2.641796	-1.199535
H	4.317346	2.488014	-0.706354
H	3.626303	1.331647	-1.846434
H	0.362417	1.400991	-1.017758
H	1.458697	-3.168659	0.654476
H	-0.774147	-2.681410	-0.313634
H	-3.175081	-1.591286	0.727985
H	-1.973140	-0.592347	1.563900
H	-3.773979	1.038175	2.229518
H	-4.984722	0.039613	1.405352
H	-4.121067	-0.587310	2.802724

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	1.451243
S1	O5	1.448430
S1	O3	1.623376
S1	C16	1.782037
O2	C8	1.440500
O2	C9	1.352745
O3	C14	1.398515
C6	C8	1.542410
C6	C7	1.507021
C6	C10	1.530485
C6	C11	1.521893
C7	C9	1.387225
C7	C12	1.379161
C8	H19	1.089832
C8	H18	1.094267
C9	C13	1.382587
C10	H22	1.091263
C10	H20	1.091589
C10	H21	1.091003
C11	H24	1.091536
C11	H25	1.090494
C11	H23	1.090901
C12	H26	1.082557
C12	C14	1.390784
C13	H27	1.081629
C13	C15	1.390401
C14	C15	1.385695
C15	H28	1.082354
C16	C17	1.518991
C16	H29	1.090108
C16	H30	1.090125
C17	H31	1.088217
C17	H32	1.088259
C17	H33	1.088349

Solvation input


CPCM Dielectric	-0.03253911Eh
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	-1166.10038235	Eh
Nuclear Repulsion	1432.00989038	Eh
Electronic Energy	-2598.11027273	Eh
One Electron Energy	-4440.68075224	Eh
Two Electron Energy	1842.57047951	Eh
Potential Energy	-2327.94248676	Eh
Kinetic Energy	1161.84210440	Eh
Virial Ratio	2.00366511
Dispersion correction	-0.016031499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.43236	-8.84080	1.59156
y	5.54018	-6.38434	-0.84416
z	9.53302	-7.78711	1.74591
μ [Debye]			6.37677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.10038235	Eh
Final Single Point Energy	-1166.11641385
CPCM Dielectric	-0.03253911	Eh
Nuclear Repulsion	1432.00989038	Eh
Dispersion correction	-0.016031499	Eh

Report data

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