PROBENECID

Title:	PROBENECID
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285827
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C13H20NO4S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
PROBENECID
C	0.637506	-0.673287	0.302746
C	1.325073	0.119152	1.211557
C	2.672633	0.353418	0.994277
C	3.302554	-0.198185	-0.113606
C	2.597651	-0.994873	-1.010774
C	1.255516	-1.242118	-0.808813
H	0.828271	0.545166	2.071328
H	3.233926	0.964094	1.686847
H	3.119888	-1.416372	-1.859034
H	0.700672	-1.872052	-1.491895
C	4.760777	0.032240	-0.395768
O	5.315961	-0.404693	-1.361378
O	5.350295	0.772331	0.544754
H	6.278147	0.879721	0.304228
S	-1.053421	-1.040962	0.499998
O	-1.356260	-2.418928	0.363043
O	-1.400304	-0.561888	1.956302
N	-1.851806	-0.112966	-0.480000
C	-1.397362	1.259098	-0.812698
H	-2.003001	1.542830	-1.673393
H	-0.365248	1.204845	-1.160724
C	-1.535126	2.289212	0.298464
H	-0.906083	2.007142	1.145798
H	-2.561152	2.300968	0.668187
C	-1.133544	3.670960	-0.200422
H	-1.773043	3.997689	-1.021649
H	-1.217280	4.407989	0.596126
H	-0.101594	3.681647	-0.555590
C	-3.217528	-0.535853	-0.890882
H	-3.269613	-0.344835	-1.963666
H	-3.283663	-1.614215	-0.756979
C	-4.342278	0.169323	-0.150741
H	-4.287625	1.245292	-0.328656
H	-4.221141	0.017688	0.924656
C	-5.697290	-0.356090	-0.608038
H	-6.503855	0.156208	-0.086735
H	-5.843467	-0.199362	-1.677830
H	-5.797396	-1.423894	-0.408585
H	-1.299394	-1.279946	2.597864

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	S15	1.741645
C1	C6	1.393222
C1	C2	1.388037
C2	C3	1.384922
C2	H7	1.080512
C3	C4	1.388694
C3	H8	1.080568
C4	C11	1.503039
C4	C5	1.391586
C5	C6	1.379581
C5	H9	1.081637
C6	H10	1.082252
C11	O13	1.334109
C11	O12	1.196471
O13	H14	0.964518
S15	O17	1.571834
S15	N18	1.568117
S15	O16	1.417483
O17	H39	0.968190
N18	C29	1.487566
N18	C19	1.483161
C19	C22	1.521445
C19	H21	1.090562
C19	H20	1.089999
C22	C25	1.522952
C22	H23	1.092352
C22	H24	1.090671
C25	H28	1.091412
C25	H26	1.090928
C25	H27	1.088445
C29	C32	1.519916
C29	H30	1.090902
C29	H31	1.088654
C32	C35	1.523561
C32	H34	1.092770
C32	H33	1.091948
C35	H37	1.091048
C35	H38	1.090875
C35	H36	1.088464

Total SCF energy

	Value	Units
Total Energy	-1261.10982034	Eh
Nuclear Repulsion	1684.24570915	Eh
Electronic Energy	-2945.35552949	Eh
One Electron Energy	-5049.78141172	Eh
Two Electron Energy	2104.42588223	Eh
Potential Energy	-2516.92393377	Eh
Kinetic Energy	1255.81411343	Eh
Virial Ratio	2.00421695
Dispersion correction	-0.020007520	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-29.16796	27.86733	-1.30063
y	14.86680	-14.21600	0.65080
z	-3.06856	3.92306	0.85450
μ [Debye]			4.28754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.10982034	Eh
Final Single Point Energy	-1261.1371661
Nuclear Repulsion	1684.24570915	Eh
Zero point vibrational energy	0.32778795	Eh
Dispersion correction	-0.020007520	Eh


Total enthalpy	-1260.78795819	Eh
Final Gibbs free energy	-1260.85619817	Eh

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