tefuryltrione_CONF73_water

Title:	tefuryltrione_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376337
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_CONF73_water
Cl	0.974050	-0.380608	-2.133427
S	-4.009630	-0.817079	0.289337
O	-1.563009	2.827156	0.899314
O	-2.473675	1.538398	-1.594646
O	1.659854	0.532401	1.343958
O	4.566870	-2.722143	-0.352968
O	2.121600	-3.239892	-0.151913
O	-4.597828	-0.844027	-1.048520
O	-4.486773	-1.814699	1.248732
C	-0.706625	2.540072	-0.192154
C	0.374936	3.615181	-0.130213
C	0.477817	3.925545	1.371244
C	-0.723814	3.189729	1.983400
C	-1.485167	2.548641	-1.488301
C	2.989253	-1.114303	0.336347
C	4.979115	0.868852	-0.088339
C	3.906734	1.177269	0.938818
C	5.435504	-0.571798	0.055430
C	2.748650	0.216984	0.885823
C	4.283093	-1.508536	0.013266
C	1.914937	-2.053733	0.121473
C	-1.449110	-0.566407	-0.900711
C	-2.019323	0.276276	-2.024811
C	0.478913	-1.629114	0.168829
C	-2.223285	-1.027463	0.175639
C	-0.093723	-0.898562	-0.865551
C	-0.320423	-2.064821	1.208209
C	-1.668180	-1.760065	1.214970
C	-4.280273	0.776183	1.014219
H	-0.237510	1.562679	-0.037784
H	1.312837	3.261916	-0.558040
H	0.067349	4.500004	-0.692817
H	0.428491	4.997755	1.557123
H	1.413192	3.564687	1.798875
H	-0.394375	2.296224	2.525954
H	-1.302560	3.804112	2.673796
H	-2.008447	3.503632	-1.584801
H	-0.776655	2.483078	-2.322763
H	4.590683	1.032504	-1.095994
H	5.828366	1.538667	0.040013
H	3.517052	2.190857	0.827901
H	4.329642	1.113006	1.948375
H	5.944536	-0.715778	1.015989
H	6.148728	-0.854455	-0.720287
H	-2.867140	-0.238566	-2.468673
H	-1.281156	0.387633	-2.820222
H	0.105668	-2.639022	2.019857
H	-2.275406	-2.110289	2.036486
H	-3.749094	0.839715	1.961154
H	-5.353841	0.854570	1.188164
H	-3.957995	1.555808	0.334010
H	3.725520	-3.260674	-0.325391

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	1.736642
S2	C25	1.802281
S2	C29	1.771210
S2	O9	1.464018
S2	O8	1.461699
O3	C13	1.418080
O3	C10	1.416726
O4	C14	1.417409
O4	C23	1.408698
O5	C19	1.222642
O6	C20	1.299038
O6	H52	0.999323
O7	C21	1.234675
C10	H30	1.095078
C10	C14	1.512018
C10	C11	1.526260
C11	H32	1.092724
C11	H31	1.089720
C11	C12	1.536647
C12	H34	1.089960
C12	H33	1.089320
C12	C13	1.536254
C13	H36	1.090440
C13	H35	1.096014
C14	H38	1.096638
C14	H37	1.093226
C15	C19	1.460184
C15	C21	1.443210
C15	C20	1.390620
C16	C17	1.516632
C16	H39	1.092259
C16	H40	1.089199
C16	C18	1.518036
C17	C19	1.505362
C17	H42	1.096443
C17	H41	1.091566
C18	H43	1.096594
C18	C20	1.485701
C18	H44	1.091018
C21	C24	1.498235
C22	C25	1.403727
C22	C26	1.395936
C22	C23	1.516199
C23	H45	1.086678
C23	H46	1.090857
C24	C26	1.389806
C24	C27	1.381698
C25	C28	1.387464
C27	C28	1.381800
C27	H47	1.081681
C28	H48	1.079939
C29	H49	1.087600
C29	H51	1.083680
C29	H50	1.090390

Solvation input


CPCM Dielectric	-0.05736163Eh
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	-2161.10016746	Eh
Nuclear Repulsion	3495.11018023	Eh
Electronic Energy	-5656.21034769	Eh
One Electron Energy	-9921.10953261	Eh
Two Electron Energy	4264.89918492	Eh
Potential Energy	-4315.14894820	Eh
Kinetic Energy	2154.04878074	Eh
Virial Ratio	2.00327355
Dispersion correction	-0.035901600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.38154	-5.91392	5.46762
y	28.22164	-25.85166	2.36998
z	10.07135	-9.42825	0.64310
μ [Debye]			15.23495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10016746	Eh
Final Single Point Energy	-2161.13606906
CPCM Dielectric	-0.05736163	Eh
Nuclear Repulsion	3495.11018023	Eh
Dispersion correction	-0.035901600	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License