Bensultap_CONF310_water

Title:	Bensultap_CONF310_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343293
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21NO4S4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Bensultap_CONF310_water
S	0.150205	-1.710511	1.851938
S	1.564564	1.994597	-0.661738
S	-0.947930	-3.035007	0.670586
S	0.341151	3.278339	0.431515
O	-2.299422	-2.879029	1.188137
O	-0.326040	-4.350470	0.681972
O	0.252325	4.463660	-0.410559
O	0.844673	3.391532	1.793639
N	3.183143	-1.009344	-0.793789
C	1.978470	-0.702588	-0.044591
C	1.791321	-1.754209	1.058940
C	1.887385	0.697879	0.584697
C	4.421659	-0.802989	-0.068054
C	3.243331	-0.355577	-2.084649
C	-0.848249	-2.381110	-0.965885
C	-1.243018	2.489127	0.484740
C	-1.507967	-1.189457	-1.243031
C	-1.622083	1.787372	1.620678
C	-0.081431	-3.039521	-1.915892
C	-2.077280	2.603035	-0.621434
C	-1.392764	-0.649963	-2.511833
C	-2.870919	1.183111	1.642945
C	0.019790	-2.485030	-3.183807
C	-3.324759	2.004610	-0.577053
C	-0.630925	-1.296346	-3.479078
C	-3.720518	1.296711	0.552343
H	1.148717	-0.802313	-0.744835
H	1.976496	-2.758438	0.677787
H	2.485972	-1.600492	1.887013
H	1.051847	0.706782	1.284904
H	2.784903	0.958406	1.142969
H	4.415467	-1.319905	0.890820
H	4.657712	0.253240	0.118305
H	5.247681	-1.217693	-0.646459
H	2.299867	-0.474395	-2.617876
H	4.022663	-0.817536	-2.692559
H	3.481978	0.717333	-2.036835
H	-2.090183	-0.678677	-0.486989
H	-0.969841	1.709699	2.479335
H	0.433825	-3.961104	-1.684598
H	-1.771521	3.150276	-1.503108
H	-1.898976	0.276526	-2.746361
H	-3.179828	0.631864	2.520356
H	0.612141	-2.984988	-3.937708
H	-3.988738	2.092212	-1.426008
H	-0.543963	-0.868376	-4.468588
H	-4.695685	0.829414	0.578700

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	C11	1.823189
S1	S3	2.087051
S2	C12	1.827373
S2	S4	2.083251
S3	C15	1.765093
S3	O6	1.455101
S3	O5	1.455582
S4	O8	1.456616
S4	O7	1.456696
S4	C16	1.770672
N9	C10	1.451425
N9	C13	1.450240
N9	C14	1.448224
C10	C12	1.538053
C10	C11	1.535810
C10	H27	1.090310
C11	H29	1.091730
C11	H28	1.089974
C12	H30	1.090180
C12	H31	1.088614
C13	H34	1.090341
C13	H32	1.089348
C13	H33	1.098212
C14	H35	1.090217
C14	H37	1.100170
C14	H36	1.091017
C15	C17	1.389991
C15	C19	1.387093
C16	C20	1.390176
C16	C18	1.387986
C17	H38	1.082345
C17	C21	1.383540
C18	C22	1.387522
C18	H39	1.081085
C19	C23	1.387557
C19	H40	1.080880
C20	H41	1.081809
C20	C24	1.384300
C21	H42	1.081497
C21	C25	1.390602
C22	C26	1.387132
C22	H43	1.081272
C23	C25	1.386934
C23	H44	1.081298
C24	C26	1.390425
C24	H45	1.081326
C25	H46	1.081596
C26	H47	1.081671

Solvation input


CPCM Dielectric	-0.05090322Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2608.98847625	Eh
Nuclear Repulsion	3385.82968899	Eh
Electronic Energy	-5994.81816523	Eh
One Electron Energy	-10323.26824397	Eh
Two Electron Energy	4328.45007874	Eh
Potential Energy	-5210.46642604	Eh
Kinetic Energy	2601.47794979	Eh
Virial Ratio	2.00288702
Dispersion correction	-0.035436505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.51101	-13.87634	0.63468
y	-4.66927	3.97087	-0.69840
z	-11.31995	9.13435	-2.18560
μ [Debye]			6.05109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2608.98847625	Eh
Final Single Point Energy	-2609.02391275
CPCM Dielectric	-0.05090322	Eh
Nuclear Repulsion	3385.82968899	Eh
Dispersion correction	-0.035436505	Eh

Report data

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