tefuryltrione_CONF462_octanol

Title:	tefuryltrione_CONF462_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376495
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_CONF462_octanol
Cl	0.886152	0.184802	-1.560877
S	-4.043595	-1.409261	0.305374
O	-1.614618	5.256642	-0.293236
O	-1.661389	1.655905	-0.299112
O	1.547790	-0.236954	1.680682
O	4.576814	-2.875988	-0.734940
O	2.149697	-3.356408	-0.916766
O	-4.636343	-1.160437	-1.006390
O	-4.506975	-2.576083	1.051900
C	-1.370577	3.951507	0.218766
C	0.120092	3.898389	0.557990
C	0.709912	4.944844	-0.380991
C	-0.398052	5.981810	-0.409080
C	-1.792878	2.948282	-0.844315
C	2.952459	-1.532744	0.316659
C	4.988701	0.410701	0.707418
C	3.822738	0.431799	1.677845
C	5.417883	-1.021451	0.444311
C	2.666884	-0.432815	1.240427
C	4.267523	-1.845628	-0.011168
C	1.904525	-2.341931	-0.255808
C	-1.501076	-0.647166	-0.600824
C	-2.035381	0.631673	-1.188431
C	0.455463	-2.010714	-0.087791
C	-2.266467	-1.566969	0.124251
C	-0.133860	-0.900927	-0.679763
C	-0.342955	-2.909562	0.597794
C	-1.701581	-2.685485	0.715648
C	-4.273136	0.014100	1.340286
H	-1.987181	3.795329	1.111576
H	0.280301	4.188486	1.598502
H	0.548131	2.904357	0.427628
H	0.881413	4.527462	-1.375684
H	1.654314	5.357441	-0.026926
H	-0.294787	6.683189	0.427964
H	-0.421299	6.567465	-1.330875
H	-2.831785	3.143413	-1.144436
H	-1.168363	3.055781	-1.743311
H	4.702616	0.885728	-0.233890
H	5.826136	0.980254	1.109271
H	3.448953	1.444215	1.839650
H	4.148043	0.060106	2.656901
H	5.813881	-1.476111	1.360152
H	6.212635	-1.080081	-0.301218
H	-3.116410	0.606396	-1.335032
H	-1.604196	0.787487	-2.184265
H	0.096008	-3.785612	1.056313
H	-2.306647	-3.389512	1.268101
H	-3.815352	-0.173075	2.309800
H	-5.348417	0.151313	1.461205
H	-3.838947	0.904290	0.892069
H	3.725248	-3.355297	-0.967245

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	1.730778
S2	C25	1.793282
S2	O8	1.460818
S2	C29	1.774736
S2	O9	1.460649
O3	C10	1.423053
O3	C13	1.421028
O4	C23	1.407057
O4	C14	1.408820
O5	C19	1.218424
O6	C20	1.296591
O6	H52	1.004424
O7	C21	1.235370
C10	H30	1.096222
C10	C14	1.521493
C10	C11	1.529702
C11	H31	1.092011
C11	H32	1.090097
C11	C12	1.524677
C12	H33	1.092261
C12	H34	1.089722
C12	C13	1.517785
C13	H36	1.092354
C13	H35	1.096922
C14	H38	1.099895
C14	H37	1.098852
C15	C20	1.390957
C15	C19	1.464495
C15	C21	1.442452
C16	C17	1.517117
C16	H40	1.089575
C16	H39	1.092500
C16	C18	1.518052
C17	H42	1.096599
C17	H41	1.091276
C17	C19	1.508274
C18	C20	1.486626
C18	H43	1.096492
C18	H44	1.091275
C21	C24	1.495899
C22	C23	1.505388
C22	C25	1.399141
C22	C26	1.392805
C23	H46	1.096305
C23	H45	1.091217
C24	C27	1.383989
C24	C26	1.389014
C25	C28	1.385613
C27	H47	1.081846
C27	C28	1.382015
C28	H48	1.080261
C29	H49	1.088374
C29	H50	1.090724
C29	H51	1.087132

Solvation input


CPCM Dielectric	-0.04883887Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2161.10801791	Eh
Nuclear Repulsion	3355.50705222	Eh
Electronic Energy	-5516.61507013	Eh
One Electron Energy	-9641.31137804	Eh
Two Electron Energy	4124.69630790	Eh
Potential Energy	-4315.17119291	Eh
Kinetic Energy	2154.06317500	Eh
Virial Ratio	2.00327049
Dispersion correction	-0.030464024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.54138	-5.32712	4.21426
y	30.24363	-28.51426	1.72937
z	8.76190	-7.71147	1.05043
μ [Debye]			11.88249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10801791	Eh
Final Single Point Energy	-2161.13848193
CPCM Dielectric	-0.04883887	Eh
Nuclear Repulsion	3355.50705222	Eh
Dispersion correction	-0.030464024	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License