tefuryltrione_CONF16_water

Title:	tefuryltrione_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376427
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_CONF16_water
Cl	0.772471	-0.840807	2.199820
S	-3.954633	-0.858138	-0.704978
O	-1.726515	3.409305	-0.563400
O	-2.173084	1.441407	1.425933
O	1.635042	0.572712	-0.944610
O	4.581763	-2.865480	0.253883
O	2.157684	-3.398186	-0.083541
O	-4.333310	-1.597979	-1.908949
O	-4.667411	-1.186195	0.529205
C	-1.099389	3.458997	0.714627
C	0.266651	4.139999	0.510664
C	0.224731	4.608709	-0.943108
C	-0.735820	3.610489	-1.560252
C	-0.915241	2.068601	1.281207
C	2.976403	-1.199048	-0.190327
C	4.914322	0.715762	0.624966
C	3.836739	1.193294	-0.328825
C	5.406120	-0.658701	0.207089
C	2.713820	0.204292	-0.505129
C	4.274527	-1.614411	0.086099
C	1.924994	-2.189034	-0.180980
C	-1.507888	-0.772878	0.712935
C	-2.122291	0.082954	1.803066
C	0.485842	-1.789284	-0.274379
C	-2.191521	-1.125370	-0.463152
C	-0.168670	-1.154322	0.775999
C	-0.225570	-2.119808	-1.410219
C	-1.566238	-1.794440	-1.503049
C	-4.149191	0.865971	-1.060507
H	-1.746672	4.045016	1.374363
H	0.425411	4.954994	1.214656
H	1.079967	3.422996	0.653591
H	1.203883	4.600006	-1.420192
H	-0.179009	5.619853	-1.017777
H	-1.226753	3.967884	-2.466509
H	-0.219870	2.672627	-1.802453
H	-0.264699	1.504851	0.605454
H	-0.403478	2.140222	2.248299
H	5.746608	1.418490	0.634994
H	4.521070	0.669808	1.643015
H	4.267080	1.366441	-1.321264
H	3.403506	2.142011	-0.009223
H	6.138289	-1.061977	0.908102
H	5.901485	-0.605010	-0.769745
H	-1.570394	-0.042004	2.736976
H	-3.144485	-0.222915	2.005769
H	0.264146	-2.623350	-2.232875
H	-2.108818	-2.067238	-2.395633
H	-3.518491	1.131075	-1.906056
H	-3.898272	1.463147	-0.191186
H	-5.197784	1.010758	-1.321563
H	3.751029	-3.408764	0.131488

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	1.735311
S2	C25	1.799571
S2	O9	1.462492
S2	C29	1.771103
S2	O8	1.462979
O3	C13	1.419741
O3	C10	1.424468
O4	C14	1.412971
O4	C23	1.410746
O5	C19	1.221736
O6	C20	1.299122
O6	H52	1.000129
O7	C21	1.235187
C10	C14	1.512655
C10	H30	1.094370
C10	C11	1.539945
C11	H31	1.088589
C11	H32	1.093620
C11	C12	1.528038
C12	H33	1.089231
C12	C13	1.516565
C12	H34	1.091327
C13	H36	1.097475
C13	H35	1.090893
C14	H37	1.094377
C14	H38	1.096493
C15	C19	1.461989
C15	C20	1.390706
C15	C21	1.444168
C16	H40	1.092329
C16	H39	1.089324
C16	C17	1.516225
C16	C18	1.518432
C17	C19	1.506703
C17	H42	1.090825
C17	H41	1.095495
C18	C20	1.486110
C18	H43	1.090927
C18	H44	1.096574
C21	C24	1.496557
C22	C26	1.393909
C22	C23	1.516023
C22	C25	1.405271
C23	H45	1.091967
C23	H46	1.086059
C24	C26	1.390991
C24	C27	1.380393
C25	C28	1.385648
C27	C28	1.382705
C27	H47	1.081730
C28	H48	1.079592
C29	H49	1.087665
C29	H51	1.090257
C29	H50	1.084112

Solvation input


CPCM Dielectric	-0.05672474Eh
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	-2161.10267304	Eh
Nuclear Repulsion	3454.02908641	Eh
Electronic Energy	-5615.13175945	Eh
One Electron Energy	-9838.71651304	Eh
Two Electron Energy	4223.58475359	Eh
Potential Energy	-4315.16312664	Eh
Kinetic Energy	2154.06045360	Eh
Virial Ratio	2.00326928
Dispersion correction	-0.034025532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.88627	-6.42813	5.45813
y	31.42055	-28.98849	2.43206
z	-6.01188	6.08864	0.07676
μ [Debye]			15.18967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10267304	Eh
Final Single Point Energy	-2161.13669857
CPCM Dielectric	-0.05672474	Eh
Nuclear Repulsion	3454.02908641	Eh
Dispersion correction	-0.034025532	Eh

Report data

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