tefuryltrione_CONF99_octanol

Title:	tefuryltrione_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376436
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_CONF99_octanol
Cl	0.914026	0.239621	-1.821315
S	-4.042313	-1.167601	0.273201
O	-0.616002	3.587943	-1.412811
O	-2.576939	1.684329	-0.452331
O	1.274048	-0.006345	1.667020
O	4.659860	-2.350970	-0.583686
O	2.283457	-3.040961	-0.910540
O	-4.672337	-0.510579	-0.866491
O	-4.530122	-2.494809	0.645891
C	-1.154445	3.655410	-0.097589
C	-0.034572	4.200703	0.794574
C	1.223590	3.815497	0.022301
C	0.752583	3.965052	-1.412365
C	-1.605032	2.285859	0.384356
C	2.868161	-1.179600	0.397747
C	4.705416	0.917858	0.986087
C	3.499796	0.775139	1.895462
C	5.272443	-0.452262	0.660660
C	2.437890	-0.130423	1.324989
C	4.221338	-1.366216	0.138021
C	1.924101	-2.057933	-0.257793
C	-1.501901	-0.456159	-0.768392
C	-2.082826	0.784004	-1.416479
C	0.452319	-1.800618	-0.175248
C	-2.265946	-1.333051	0.018632
C	-0.141120	-0.742420	-0.854168
C	-0.340547	-2.661784	0.556727
C	-1.700989	-2.430125	0.651005
C	-4.203649	-0.134678	1.706934
H	-2.020948	4.326568	-0.110510
H	-0.110481	5.285476	0.886403
H	-0.063246	3.783893	1.802576
H	1.510480	2.782006	0.231430
H	2.078530	4.452191	0.249504
H	0.859379	5.004120	-1.748581
H	1.297736	3.333971	-2.117309
H	-0.738789	1.630906	0.536146
H	-2.070276	2.415398	1.366022
H	4.418812	1.427245	0.062470
H	5.469787	1.530976	1.462897
H	3.044355	1.740307	2.121618
H	3.808014	0.342751	2.855424
H	5.696950	-0.913285	1.560822
H	6.082879	-0.394631	-0.068486
H	-2.917911	0.514874	-2.059811
H	-1.337499	1.251510	-2.056409
H	0.100014	-3.503650	1.074402
H	-2.306658	-3.111835	1.230955
H	-5.267771	-0.095238	1.945310
H	-3.837426	0.864249	1.494397
H	-3.657780	-0.576413	2.538824
H	3.873753	-2.903117	-0.867974

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	1.735831
S2	C25	1.802126
S2	O8	1.458597
S2	C29	1.774415
S2	O9	1.462305
O3	C10	1.422772
O3	C13	1.419590
O4	C23	1.408657
O4	C14	1.416505
O5	C19	1.219389
O6	C20	1.297268
O6	H52	1.001823
O7	C21	1.233515
C10	C14	1.520187
C10	H30	1.096106
C10	C11	1.532128
C11	H31	1.091296
C11	H32	1.091156
C11	C12	1.525700
C12	H34	1.089919
C12	C13	1.517393
C12	H33	1.092769
C13	H36	1.091971
C13	H35	1.097319
C14	H37	1.096531
C14	H38	1.094029
C15	C20	1.390457
C15	C19	1.464815
C15	C21	1.446531
C16	H40	1.089736
C16	C17	1.516856
C16	H39	1.093017
C16	C18	1.518108
C17	H42	1.097035
C17	H41	1.090927
C17	C19	1.507689
C18	C20	1.487711
C18	H43	1.096832
C18	H44	1.091688
C21	C24	1.496385
C22	C23	1.515089
C22	C25	1.404319
C22	C26	1.393208
C23	H46	1.087927
C23	H45	1.087968
C24	C27	1.380591
C24	C26	1.390282
C25	C28	1.386594
C27	H47	1.082044
C27	C28	1.383241
C28	H48	1.080697
C29	H51	1.088643
C29	H49	1.091208
C29	H50	1.084964

Solvation input


CPCM Dielectric	-0.04966909Eh
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	-2161.10296244	Eh
Nuclear Repulsion	3469.56830095	Eh
Electronic Energy	-5630.67126339	Eh
One Electron Energy	-9869.55037072	Eh
Two Electron Energy	4238.87910733	Eh
Potential Energy	-4315.13975675	Eh
Kinetic Energy	2154.03679430	Eh
Virial Ratio	2.00328043
Dispersion correction	-0.034818885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.97002	-7.15352	4.81650
y	26.21054	-24.39473	1.81580
z	14.91353	-12.20116	2.71237
μ [Debye]			14.78899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10296244	Eh
Final Single Point Energy	-2161.13778133
CPCM Dielectric	-0.04966909	Eh
Nuclear Repulsion	3469.56830095	Eh
Dispersion correction	-0.034818885	Eh

Report data

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