tefuryltrione_CONF530_gas

Title:	tefuryltrione_CONF530_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376580
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_CONF530_gas
Cl	1.090276	0.923038	-0.326290
S	-3.910418	-1.407182	-0.363999
O	-2.312493	5.507112	0.194725
O	-1.943709	1.935663	-0.008322
O	1.702894	-2.018655	-1.825633
O	4.606351	-1.630752	1.846263
O	2.178571	-1.548523	2.235756
O	-4.170302	-0.947489	-1.718887
O	-4.410135	-2.702848	0.066623
C	-2.066298	4.200119	0.682494
C	-0.717949	4.253043	1.404605
C	-0.026648	5.424243	0.714573
C	-1.204823	6.348205	0.445487
C	-2.065232	3.245514	-0.502267
C	3.061650	-1.749558	0.074094
C	5.256894	-1.421873	-1.723510
C	4.036114	-2.164954	-2.237741
C	5.558669	-1.837865	-0.294256
C	2.817809	-1.962764	-1.360888
C	4.352623	-1.732445	0.578351
C	1.975042	-1.597530	1.020220
C	-1.326302	-0.298873	-0.371356
C	-1.818284	0.967530	-1.020278
C	0.547617	-1.528937	0.583392
C	-2.140425	-1.388234	-0.045268
C	0.015554	-0.397742	-0.016733
C	-0.290034	-2.586659	0.886296
C	-1.633538	-2.521803	0.569167
C	-4.529364	-0.189821	0.789042
H	-2.872845	3.909525	1.365651
H	-0.863106	4.469120	2.465271
H	-0.169309	3.314754	1.333556
H	0.442739	5.105244	-0.218831
H	0.744230	5.891274	1.327078
H	-1.397976	6.986716	1.317337
H	-1.053378	7.002775	-0.415495
H	-2.990577	3.372265	-1.081509
H	-1.228471	3.484490	-1.176474
H	6.120975	-1.618753	-2.358590
H	5.079086	-0.344324	-1.761748
H	4.242904	-3.241322	-2.270621
H	3.776122	-1.869276	-3.254124
H	6.361285	-1.242816	0.145153
H	5.900611	-2.879376	-0.265823
H	-2.759763	0.813175	-1.549816
H	-1.088045	1.281882	-1.776636
H	0.108072	-3.469492	1.367851
H	-2.286819	-3.349034	0.805714
H	-4.058159	0.775912	0.624714
H	-4.332924	-0.532275	1.802264
H	-5.603886	-0.118886	0.623714
H	3.715760	-1.594571	2.320063

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	1.730697
S2	O9	1.453927
S2	C25	1.798562
S2	O8	1.454159
S2	C29	1.787335
O3	C13	1.413242
O3	C10	1.416602
O4	C14	1.405154
O4	C23	1.406082
O5	C19	1.209193
O6	C20	1.297043
O6	H52	1.009429
O7	C21	1.233432
C10	H30	1.096205
C10	C11	1.530454
C10	C14	1.521490
C11	H31	1.092141
C11	C12	1.525041
C11	H32	1.089238
C12	H34	1.089740
C12	H33	1.092395
C12	C13	1.521253
C13	H35	1.097783
C13	H36	1.092102
C14	H37	1.099023
C14	H38	1.100833
C15	C21	1.448787
C15	C20	1.386066
C15	C19	1.471084
C16	H40	1.092790
C16	C18	1.518843
C16	C17	1.518850
C16	H39	1.090286
C17	H41	1.096545
C17	C19	1.514602
C17	H42	1.089980
C18	C20	1.492348
C18	H44	1.096576
C18	H43	1.091493
C21	C24	1.494345
C22	C25	1.398512
C22	C23	1.505630
C22	C26	1.391442
C23	H46	1.097335
C23	H45	1.091155
C24	C27	1.382818
C24	C26	1.386666
C25	C28	1.385440
C27	H47	1.081563
C27	C28	1.381948
C28	H48	1.080297
C29	H49	1.087050
C29	H51	1.089478
C29	H50	1.087420

Total SCF energy

	Value	Units
Total Energy	-2161.07179563	Eh
Nuclear Repulsion	3312.83669735	Eh
Electronic Energy	-5473.90849298	Eh
One Electron Energy	-9555.25908775	Eh
Two Electron Energy	4081.35059478	Eh
Potential Energy	-4315.21241568	Eh
Kinetic Energy	2154.14062005	Eh
Virial Ratio	2.00321761
Dispersion correction	-0.029726365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.51444	-2.69883	2.81561
y	22.01707	-21.45090	0.56617
z	0.28610	0.26323	0.54932
μ [Debye]			7.43230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07179563	Eh
Final Single Point Energy	-2161.10152199
Nuclear Repulsion	3312.83669735	Eh
Dispersion correction	-0.029726365	Eh

Report data

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