tefuryltrione_CONF566_water

Title:	tefuryltrione_CONF566_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376357
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_CONF566_water
Cl	0.932029	0.105299	-1.700866
S	-3.925208	-1.289618	0.490806
O	-2.048228	5.252529	-0.532865
O	-1.617424	1.671659	-0.486450
O	1.686215	-0.223963	1.576268
O	4.613217	-2.947027	-0.893702
O	2.169897	-3.315193	-1.097520
O	-4.603719	-1.211801	-0.802491
O	-4.355611	-2.336118	1.416202
C	-1.627430	3.984927	-0.034173
C	-0.115840	4.080549	0.188554
C	0.110224	5.584003	0.298388
C	-0.924141	6.112328	-0.676201
C	-2.029299	2.909606	-1.024927
C	3.049854	-1.619682	0.265395
C	5.250958	-0.557390	1.769456
C	4.002331	0.294086	1.625589
C	5.548515	-1.275965	0.467316
C	2.808094	-0.510385	1.189950
C	4.354246	-1.980223	-0.067822
C	1.970431	-2.350732	-0.348630
C	-1.430218	-0.650957	-0.617159
C	-1.991334	0.574373	-1.284968
C	0.533771	-2.004837	-0.111786
C	-2.166795	-1.506457	0.210697
C	-0.071074	-0.923839	-0.738588
C	-0.238382	-2.853782	0.659628
C	-1.586242	-2.597659	0.837018
C	-4.080788	0.253474	1.349041
H	-2.142348	3.801416	0.916987
H	0.206407	3.531673	1.072165
H	0.428872	3.676998	-0.669351
H	1.123949	5.886215	0.038262
H	-0.098661	5.937122	1.310363
H	-1.239042	7.136156	-0.466859
H	-0.542114	6.081770	-1.703582
H	-3.115439	2.918279	-1.186574
H	-1.547072	3.092668	-1.995707
H	6.100302	0.065789	2.045702
H	5.115750	-1.286137	2.571353
H	4.166243	1.062465	0.860619
H	3.759282	0.812828	2.552803
H	6.365649	-1.990889	0.573821
H	5.861782	-0.556081	-0.298443
H	-3.075483	0.521720	-1.402320
H	-1.587044	0.662447	-2.299923
H	0.212832	-3.710288	1.141948
H	-2.167870	-3.257611	1.463257
H	-3.504234	0.205544	2.270102
H	-5.138880	0.375611	1.581505
H	-3.744412	1.086052	0.738999
H	3.738690	-3.338138	-1.194141

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	1.729543
S2	C25	1.793738
S2	O8	1.462549
S2	C29	1.772542
S2	O9	1.461768
O3	C13	1.422452
O3	C10	1.425686
O4	C14	1.411422
O4	C23	1.407649
O5	C19	1.220611
O6	C20	1.297634
O6	H52	1.004006
O7	C21	1.237258
C10	C11	1.530900
C10	H30	1.097052
C10	C14	1.516380
C11	H31	1.088980
C11	H32	1.093419
C11	C12	1.524317
C12	H34	1.091980
C12	H33	1.089328
C12	C13	1.516200
C13	H36	1.096536
C13	H35	1.091426
C14	H38	1.099304
C14	H37	1.098137
C15	C20	1.393722
C15	C21	1.441046
C15	C19	1.464169
C16	C17	1.518150
C16	H39	1.089059
C16	H40	1.091967
C16	C18	1.516726
C17	H42	1.089905
C17	C19	1.504379
C17	H41	1.096564
C18	C20	1.486146
C18	H43	1.090948
C18	H44	1.096702
C21	C24	1.496573
C22	C25	1.399918
C22	C23	1.504079
C22	C26	1.391575
C23	H46	1.096057
C23	H45	1.091752
C24	C26	1.388263
C24	C27	1.382754
C25	C28	1.385656
C27	C28	1.383399
C27	H47	1.081586
C28	H48	1.079816
C29	H49	1.087688
C29	H50	1.090191
C29	H51	1.085581

Solvation input


CPCM Dielectric	-0.06187576Eh
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	-2161.10510819	Eh
Nuclear Repulsion	3326.76256308	Eh
Electronic Energy	-5487.86767127	Eh
One Electron Energy	-9584.14693304	Eh
Two Electron Energy	4096.27926177	Eh
Potential Energy	-4315.16989398	Eh
Kinetic Energy	2154.06478578	Eh
Virial Ratio	2.00326839
Dispersion correction	-0.029761395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.03038	-3.47911	4.55127
y	30.30449	-28.48801	1.81648
z	9.78802	-8.85301	0.93502
μ [Debye]			12.68047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10510819	Eh
Final Single Point Energy	-2161.13486959
CPCM Dielectric	-0.06187576	Eh
Nuclear Repulsion	3326.76256308	Eh
Dispersion correction	-0.029761395	Eh

Report data

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