tefuryltrione_CONF553_water

Title:	tefuryltrione_CONF553_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376360
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_CONF553_water
Cl	1.016610	-0.133107	1.789774
S	-3.830841	-0.989726	-0.681688
O	-0.942544	5.271081	1.248690
O	-1.256995	1.726882	0.625916
O	1.877518	-0.237265	-1.461776
O	4.511933	-3.367738	0.843020
O	2.043525	-3.595165	0.911836
O	-4.318528	-1.973689	-1.646641
O	-4.540758	-0.891590	0.593720
C	-0.895822	4.058565	0.502156
C	-1.775240	4.267915	-0.737717
C	-1.946560	5.782685	-0.791838
C	-1.912902	6.140856	0.681121
C	-1.368076	2.914463	1.381358
C	3.086010	-1.817783	-0.210835
C	5.422374	-0.691207	-1.446631
C	4.205021	0.197018	-1.257021
C	5.606405	-1.594563	-0.241744
C	2.954192	-0.604101	-1.019249
C	4.349081	-2.289882	0.138320
C	1.937119	-2.544497	0.267284
C	-1.338006	-0.609632	0.543086
C	-1.820354	0.612182	1.277329
C	0.538218	-2.076101	0.016572
C	-2.103612	-1.354297	-0.361699
C	-0.010489	-0.998988	0.698907
C	-0.262391	-2.808383	-0.841566
C	-1.580559	-2.441946	-1.043001
C	-3.821882	0.592044	-1.488681
H	0.146335	3.880233	0.214529
H	-1.321420	3.856561	-1.637844
H	-2.747026	3.784074	-0.607114
H	-2.872049	6.090427	-1.277074
H	-1.114871	6.253269	-1.320009
H	-1.611003	7.171070	0.876188
H	-2.895884	5.985446	1.142470
H	-0.758149	2.844016	2.291674
H	-2.407713	3.089628	1.691006
H	5.304630	-1.296244	-2.348025
H	6.314159	-0.081943	-1.586440
H	4.048618	0.854778	-2.111581
H	4.349319	0.836047	-0.377813
H	5.916028	-1.004607	0.629397
H	6.388224	-2.337443	-0.407217
H	-1.498525	0.555362	2.323522
H	-2.908482	0.683541	1.306085
H	0.145063	-3.658595	-1.371916
H	-2.185755	-3.011635	-1.732535
H	-3.249757	0.513765	-2.410566
H	-3.394327	1.358465	-0.847736
H	-4.859277	0.841033	-1.714784
H	3.602593	-3.740107	1.049607

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	1.730512
S2	O9	1.462969
S2	C25	1.794053
S2	C29	1.775757
S2	O8	1.461902
O3	C10	1.424672
O3	C13	1.421351
O4	C14	1.411871
O4	C23	1.408641
O5	C19	1.220502
O6	H52	1.004110
O6	C20	1.298036
O7	C21	1.237204
C10	H30	1.095729
C10	C11	1.534434
C10	C14	1.518219
C11	H31	1.088758
C11	C12	1.525388
C11	H32	1.093402
C12	H33	1.089353
C12	H34	1.091843
C12	C13	1.516254
C13	H35	1.091116
C13	H36	1.096927
C14	H38	1.098822
C14	H37	1.098020
C15	C21	1.441063
C15	C20	1.392887
C15	C19	1.464218
C16	C17	1.518830
C16	H40	1.089050
C16	H39	1.091991
C16	C18	1.517126
C17	H42	1.096443
C17	H41	1.089671
C17	C19	1.504294
C18	H43	1.096723
C18	H44	1.091097
C18	C20	1.486197
C21	C24	1.496387
C22	C23	1.504859
C22	C25	1.399755
C22	C26	1.392185
C23	H45	1.096048
C23	H46	1.090844
C24	C27	1.383334
C24	C26	1.388104
C25	C28	1.385907
C27	H47	1.081735
C27	C28	1.382902
C28	H48	1.079937
C29	H50	1.086745
C29	H49	1.087808
C29	H51	1.090553

Solvation input


CPCM Dielectric	-0.06195282Eh
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	-2161.10418849	Eh
Nuclear Repulsion	3317.69117703	Eh
Electronic Energy	-5478.79536551	Eh
One Electron Energy	-9566.04133441	Eh
Two Electron Energy	4087.24596889	Eh
Potential Energy	-4315.15692641	Eh
Kinetic Energy	2154.05273793	Eh
Virial Ratio	2.00327357
Dispersion correction	-0.029733509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.64402	1.65826	3.30228
y	31.32740	-29.63291	1.69449
z	-10.26209	9.09490	-1.16719
μ [Debye]			9.88974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10418849	Eh
Final Single Point Energy	-2161.13392199
CPCM Dielectric	-0.06195282	Eh
Nuclear Repulsion	3317.69117703	Eh
Dispersion correction	-0.029733509	Eh

Report data

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