tefuryltrione_CONF256_water

Title:	tefuryltrione_CONF256_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376412
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23ClO7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
tefuryltrione_CONF256_water
Cl	1.830078	0.766703	-0.980047
S	-3.523003	-0.434110	-0.094576
O	-2.437309	3.904049	1.685659
O	-1.720740	2.393316	-0.680060
O	1.643985	-2.599008	-1.676987
O	5.018758	-1.832306	1.501875
O	2.706353	-1.081819	1.995475
O	-3.851031	0.120972	-1.406901
O	-4.146595	-1.710506	0.260541
C	-1.443531	4.306257	0.744418
C	-2.148154	5.235416	-0.255063
C	-3.627419	4.927401	-0.048778
C	-3.658264	4.582813	1.427878
C	-0.792500	3.087952	0.127615
C	3.255687	-2.127906	-0.032184
C	5.016886	-3.817672	-1.537065
C	3.878790	-3.133826	-2.273324
C	5.623020	-2.871028	-0.518049
C	2.816567	-2.621534	-1.338491
C	4.587576	-2.259588	0.354758
C	2.351058	-1.471810	0.876817
C	-0.790561	0.155261	-0.544545
C	-1.155095	1.337522	-1.417892
C	0.916620	-1.223491	0.531093
C	-1.748606	-0.660296	0.079510
C	0.540074	-0.162765	-0.284602
C	-0.057272	-1.989046	1.140294
C	-1.391732	-1.714958	0.905105
C	-3.931965	0.742888	1.167263
H	-0.645046	4.844016	1.269070
H	-1.943173	6.276097	0.000008
H	-1.812444	5.081253	-1.280266
H	-3.944928	4.076559	-0.653551
H	-4.275251	5.769571	-0.289115
H	-3.726583	5.492883	2.036863
H	-4.485735	3.928275	1.708358
H	0.062658	3.425399	-0.471112
H	-0.396699	2.442635	0.923129
H	4.649964	-4.715031	-1.034585
H	5.782895	-4.137092	-2.242053
H	3.415597	-3.795013	-3.005726
H	4.264741	-2.266048	-2.821548
H	6.136465	-2.046160	-1.026753
H	6.369267	-3.365516	0.105223
H	-1.884026	1.036247	-2.164060
H	-0.274999	1.679877	-1.965355
H	0.218623	-2.809315	1.789132
H	-2.141881	-2.330046	1.379964
H	-3.386016	1.666005	1.000449
H	-3.677404	0.324249	2.139001
H	-5.005836	0.922855	1.108949
H	4.241655	-1.429067	1.993584

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.735415
S2	O9	1.464296
S2	C25	1.797206
S2	O8	1.462161
S2	C29	1.773362
O3	C13	1.420529
O3	C10	1.426640
O4	C14	1.412971
O4	C23	1.406788
O5	C19	1.220670
O6	H52	1.004126
O6	C20	1.297831
O7	C21	1.236820
C10	H30	1.096368
C10	C14	1.512797
C10	C11	1.535836
C11	H31	1.090915
C11	H32	1.089729
C11	C12	1.525009
C12	H34	1.089357
C12	H33	1.091098
C12	C13	1.516643
C13	H35	1.097159
C13	H36	1.091695
C14	H37	1.097105
C14	H38	1.098151
C15	C21	1.440520
C15	C19	1.463876
C15	C20	1.393195
C16	H40	1.088948
C16	C17	1.518218
C16	H39	1.091957
C16	C18	1.517210
C17	C19	1.504883
C17	H42	1.096607
C17	H41	1.090013
C18	H44	1.090812
C18	C20	1.485865
C18	H43	1.096728
C21	C24	1.496262
C22	C25	1.404432
C22	C23	1.514385
C22	C26	1.392588
C23	H45	1.085760
C23	H46	1.091555
C24	C26	1.390066
C24	C27	1.380459
C25	C28	1.386102
C27	H47	1.081642
C27	C28	1.382469
C28	H48	1.080068
C29	H49	1.085372
C29	H51	1.090407
C29	H50	1.088271

Solvation input


CPCM Dielectric	-0.05958556Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2161.10344827	Eh
Nuclear Repulsion	3350.22335715	Eh
Electronic Energy	-5511.32680542	Eh
One Electron Energy	-9631.65655819	Eh
Two Electron Energy	4120.32975277	Eh
Potential Energy	-4315.16002833	Eh
Kinetic Energy	2154.05658006	Eh
Virial Ratio	2.00327144
Dispersion correction	-0.031827867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.87870	8.87283	3.99413
y	16.68085	-15.94392	0.73693
z	0.99791	-0.38205	0.61587
μ [Debye]			10.44163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10344827	Eh
Final Single Point Energy	-2161.13527614
CPCM Dielectric	-0.05958556	Eh
Nuclear Repulsion	3350.22335715	Eh
Dispersion correction	-0.031827867	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License