tefuryltrione_CONF683_water

Title:	tefuryltrione_CONF683_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376344
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_CONF683_water
Cl	1.629721	0.698113	0.154041
S	-3.655700	-0.824838	0.443934
O	-1.290784	5.734141	-0.721859
O	-1.150130	2.148531	-0.297172
O	1.778563	-2.117682	2.035310
O	4.743530	-2.560796	-1.574986
O	2.321468	-2.256387	-2.040149
O	-4.377652	-2.043752	0.081069
O	-3.801870	-0.340603	1.816970
C	-1.304647	4.373667	-1.137224
C	-2.572952	4.214247	-1.968524
C	-3.521847	5.198225	-1.293932
C	-2.577577	6.324617	-0.900887
C	-1.277772	3.495525	0.104724
C	3.172512	-2.222872	0.147094
C	5.272079	-2.830493	2.017146
C	4.108125	-1.973571	2.485534
C	5.650146	-2.474417	0.591449
C	2.912372	-2.113227	1.584162
C	4.470982	-2.426350	-0.312190
C	2.120148	-2.096451	-0.830179
C	-0.943166	-0.122042	0.301523
C	-1.225127	1.269497	0.799058
C	0.717724	-1.745445	-0.443773
C	-1.917288	-1.107839	0.103893
C	0.366945	-0.472567	-0.013372
C	-0.276034	-2.690235	-0.627588
C	-1.594036	-2.375672	-0.352302
C	-4.145257	0.441993	-0.696851
H	-0.402960	4.180395	-1.727508
H	-2.382681	4.512385	-3.001898
H	-2.948045	3.190545	-1.984795
H	-3.989375	4.749364	-0.415448
H	-4.318513	5.543566	-1.951549
H	-2.522016	7.081926	-1.690227
H	-2.878054	6.827595	0.021215
H	-0.432481	3.783437	0.744392
H	-2.194391	3.638788	0.694197
H	6.131653	-2.685358	2.670395
H	5.001568	-3.887290	2.075115
H	4.399432	-0.916384	2.473380
H	3.814975	-2.216331	3.506953
H	6.385838	-3.168583	0.182453
H	6.109552	-1.478951	0.559521
H	-0.485733	1.530000	1.566818
H	-2.196670	1.340700	1.292331
H	-0.023922	-3.682247	-0.977317
H	-2.356207	-3.124348	-0.508450
H	-5.219969	0.581967	-0.571864
H	-3.932115	0.109743	-1.711281
H	-3.631984	1.377590	-0.490944
H	3.882529	-2.488812	-2.084979

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	1.730064
S2	O9	1.463242
S2	O8	1.462408
S2	C25	1.793821
S2	C29	1.773673
O3	C13	1.427077
O3	C10	1.422536
O4	C23	1.407141
O4	C14	1.411455
O5	C19	1.220278
O6	H52	1.003293
O6	C20	1.298850
O7	C21	1.236987
C10	C11	1.524819
C10	C14	1.521279
C10	H30	1.094910
C11	H32	1.090379
C11	C12	1.524365
C11	H31	1.092223
C12	C13	1.521476
C12	H34	1.089219
C12	H33	1.091693
C13	H36	1.092495
C13	H35	1.095291
C14	H38	1.099178
C14	H37	1.098447
C15	C20	1.392253
C15	C21	1.441706
C15	C19	1.464534
C16	C18	1.517345
C16	H40	1.092409
C16	H39	1.089342
C16	C17	1.519372
C17	H42	1.090030
C17	C19	1.503928
C17	H41	1.096655
C18	H43	1.091049
C18	C20	1.486372
C18	H44	1.096825
C21	C24	1.496432
C22	C26	1.392271
C22	C23	1.504468
C22	C25	1.399917
C23	H46	1.091918
C23	H45	1.097279
C24	C26	1.388708
C24	C27	1.383463
C25	C28	1.385643
C27	H47	1.081646
C27	C28	1.382701
C28	H48	1.079723
C29	H51	1.086825
C29	H49	1.090972
C29	H50	1.088526

Solvation input


CPCM Dielectric	-0.06240250Eh
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	-2161.10419529	Eh
Nuclear Repulsion	3291.79649331	Eh
Electronic Energy	-5452.90068860	Eh
One Electron Energy	-9513.95338094	Eh
Two Electron Energy	4061.05269234	Eh
Potential Energy	-4315.15014063	Eh
Kinetic Energy	2154.04594533	Eh
Virial Ratio	2.00327674
Dispersion correction	-0.029761433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.91146	8.38472	2.47326
y	21.95026	-21.27694	0.67332
z	-1.56116	0.61699	-0.94417
μ [Debye]			6.94325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10419529	Eh
Final Single Point Energy	-2161.13395673
CPCM Dielectric	-0.0624025	Eh
Nuclear Repulsion	3291.79649331	Eh
Dispersion correction	-0.029761433	Eh

Report data

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