tefuryltrione_CONF401_water

Title:	tefuryltrione_CONF401_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376390
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_CONF401_water
Cl	0.887537	0.384662	1.370216
S	-3.972870	-1.419627	-0.491553
O	-1.803018	5.093851	1.165824
O	-1.571483	1.716059	-0.213304
O	1.710012	-0.543238	-1.788068
O	4.545030	-2.768669	1.218131
O	2.098487	-3.122687	1.394464
O	-4.427956	-2.684761	-1.064364
O	-4.598439	-0.987698	0.757599
C	-1.194546	3.816078	0.989890
C	0.224685	4.091704	0.503811
C	0.060097	5.413163	-0.238008
C	-0.974472	6.118394	0.621000
C	-2.031883	3.038353	-0.022504
C	3.019338	-1.640180	-0.174607
C	5.276423	-0.708393	-1.694141
C	3.995195	0.107328	-1.723336
C	5.518512	-1.266999	-0.304469
C	2.805809	-0.695868	-1.272915
C	4.311202	-1.922279	0.262256
C	1.922380	-2.283699	0.502165
C	-1.463250	-0.537228	0.391751
C	-2.011088	0.810686	0.776788
C	0.494241	-1.976586	0.179194
C	-2.202452	-1.546481	-0.236694
C	-0.107940	-0.792164	0.582321
C	-0.273999	-2.951846	-0.430054
C	-1.622573	-2.736791	-0.645655
C	-4.170031	-0.164462	-1.730259
H	-1.195744	3.296533	1.953860
H	0.900465	4.212012	1.353082
H	0.618885	3.288731	-0.118493
H	-0.317087	5.248883	-1.249375
H	0.986668	5.980377	-0.317256
H	-0.492625	6.676400	1.431564
H	-1.594864	6.818743	0.058075
H	-3.085339	3.041278	0.285918
H	-1.977279	3.526947	-0.999516
H	5.212076	-1.525964	-2.415368
H	6.121916	-0.088992	-1.990491
H	3.797555	0.509682	-2.716620
H	4.084635	0.959712	-1.039561
H	5.790854	-0.460130	0.386469
H	6.347134	-1.976720	-0.292978
H	-1.649477	1.077449	1.774825
H	-3.099496	0.811618	0.844087
H	0.178397	-3.882250	-0.745710
H	-2.207730	-3.504620	-1.129797
H	-3.608478	-0.451101	-2.617100
H	-3.830687	0.801141	-1.365282
H	-5.232745	-0.113227	-1.966834
H	3.661082	-3.128812	1.531334

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	1.731090
S2	O9	1.462286
S2	C25	1.793161
S2	C29	1.774459
S2	O8	1.461431
O3	C13	1.425837
O3	C10	1.426147
O4	C14	1.413094
O4	C23	1.411820
O5	C19	1.220430
O6	H52	1.004571
O6	C20	1.297979
O7	C21	1.237381
C10	H30	1.095065
C10	C14	1.526739
C10	C11	1.525273
C11	C12	1.524349
C11	H32	1.089689
C11	H31	1.091977
C12	H34	1.089287
C12	C13	1.518413
C12	H33	1.091842
C13	H35	1.095701
C13	H36	1.091906
C14	H37	1.097680
C14	H38	1.093736
C15	C19	1.464104
C15	C21	1.440644
C15	C20	1.392602
C16	C18	1.517180
C16	H39	1.092122
C16	C17	1.519144
C16	H40	1.089192
C17	C19	1.504208
C17	H42	1.096406
C17	H41	1.089754
C18	H44	1.091078
C18	C20	1.485990
C18	H43	1.096633
C21	C24	1.496065
C22	C26	1.392183
C22	C23	1.505075
C22	C25	1.399984
C23	H46	1.090487
C23	H45	1.094533
C24	C26	1.388520
C24	C27	1.382935
C25	C28	1.385766
C27	C28	1.382528
C27	H47	1.081643
C28	H48	1.079983
C29	H50	1.086624
C29	H51	1.089933
C29	H49	1.088113

Solvation input


CPCM Dielectric	-0.06272282Eh
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	-2161.10323874	Eh
Nuclear Repulsion	3337.45690711	Eh
Electronic Energy	-5498.56014584	Eh
One Electron Energy	-9605.48041346	Eh
Two Electron Energy	4106.92026762	Eh
Potential Energy	-4315.16371963	Eh
Kinetic Energy	2154.06048089	Eh
Virial Ratio	2.00326953
Dispersion correction	-0.030354469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.24705	-3.91403	4.33302
y	28.81398	-27.03748	1.77650
z	-10.70447	9.16408	-1.54039
μ [Debye]			12.53080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10323874	Eh
Final Single Point Energy	-2161.13359321
CPCM Dielectric	-0.06272282	Eh
Nuclear Repulsion	3337.45690711	Eh
Dispersion correction	-0.030354469	Eh

Report data

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