tefuryltrione_CONF483_octanol

Title:	tefuryltrione_CONF483_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376492
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_CONF483_octanol
Cl	0.800788	0.214598	-1.624761
S	-4.058843	-1.448691	0.363105
O	-1.410786	5.235613	-0.386752
O	-1.698843	1.646102	-0.320610
O	1.479373	-0.134201	1.598783
O	4.581192	-2.716991	-0.798923
O	2.166510	-3.255657	-0.996451
O	-4.698214	-1.158561	-0.917755
O	-4.492986	-2.640297	1.086543
C	-1.278912	3.928054	0.156454
C	0.190896	3.778954	0.548406
C	0.886809	4.727528	-0.420821
C	-0.135214	5.845247	-0.541211
C	-1.735216	2.930244	-0.898056
C	2.922737	-1.434833	0.274887
C	5.037955	-0.096435	1.684984
C	3.724340	0.639931	1.482507
C	5.388303	-0.895268	0.443119
C	2.601360	-0.308994	1.159370
C	4.247442	-1.720444	-0.038180
C	1.896681	-2.263228	-0.312196
C	-1.552510	-0.655355	-0.613809
C	-2.113074	0.619009	-1.187705
C	0.439938	-1.975773	-0.128176
C	-2.285983	-1.588606	0.125905
C	-0.182727	-0.884283	-0.718275
C	-0.327558	-2.890517	0.571766
C	-1.688897	-2.695472	0.708648
C	-4.250138	-0.054474	1.449016
H	-1.935692	3.837352	1.029197
H	0.340259	4.110704	1.578151
H	0.545739	2.750381	0.482990
H	1.058836	4.245493	-1.385660
H	1.848350	5.085826	-0.053751
H	0.016531	6.597883	0.241745
H	-0.099550	6.358769	-1.504919
H	-2.751045	3.184113	-1.231015
H	-1.082031	2.976533	-1.781491
H	5.837839	0.609679	1.905088
H	4.958724	-0.765393	2.544861
H	3.814975	1.334113	0.637903
H	3.451415	1.230301	2.357338
H	6.252625	-1.541352	0.605608
H	5.656327	-0.218669	-0.377432
H	-3.199066	0.595895	-1.286757
H	-1.723646	0.765252	-2.202125
H	0.138316	-3.754019	1.027747
H	-2.271930	-3.409711	1.271758
H	-5.319473	0.081016	1.615186
H	-3.830245	0.846087	1.007095
H	-3.753526	-0.270819	2.393008
H	3.740337	-3.190142	-1.075405

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	1.731057
S2	C25	1.794122
S2	O8	1.460676
S2	C29	1.777537
S2	O9	1.460057
O3	C10	1.422032
O3	C13	1.422180
O4	C23	1.406542
O4	C14	1.408470
O5	C19	1.217576
O6	C20	1.297392
O6	H52	1.003669
O7	C21	1.235285
C10	H30	1.096023
C10	C14	1.521785
C10	C11	1.528461
C11	C12	1.524299
C11	H32	1.090025
C11	H31	1.092127
C12	H34	1.089807
C12	H33	1.092184
C12	C13	1.519316
C13	H36	1.092570
C13	H35	1.096589
C14	H38	1.099659
C14	H37	1.098736
C15	C20	1.390837
C15	C19	1.467347
C15	C21	1.443501
C16	C17	1.519479
C16	H39	1.089430
C16	H40	1.092324
C16	C18	1.517599
C17	H41	1.097023
C17	H42	1.090117
C17	C19	1.505311
C18	C20	1.487995
C18	H43	1.091274
C18	H44	1.096780
C21	C24	1.496193
C22	C23	1.505853
C22	C25	1.398612
C22	C26	1.392705
C23	H46	1.096398
C23	H45	1.090745
C24	C27	1.384097
C24	C26	1.388265
C25	C28	1.386093
C27	H47	1.081939
C27	C28	1.382036
C28	H48	1.080351
C29	H51	1.088370
C29	H49	1.090618
C29	H50	1.087481

Solvation input


CPCM Dielectric	-0.04842016Eh
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	-2161.10743806	Eh
Nuclear Repulsion	3366.52186984	Eh
Electronic Energy	-5527.62930790	Eh
One Electron Energy	-9663.27697883	Eh
Two Electron Energy	4135.64767093	Eh
Potential Energy	-4315.16657248	Eh
Kinetic Energy	2154.05913441	Eh
Virial Ratio	2.00327210
Dispersion correction	-0.030888262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.57535	-6.33019	4.24516
y	29.01207	-27.30081	1.71126
z	9.69925	-8.67665	1.02260
μ [Debye]			11.92087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10743806	Eh
Final Single Point Energy	-2161.13832632
CPCM Dielectric	-0.04842016	Eh
Nuclear Repulsion	3366.52186984	Eh
Dispersion correction	-0.030888262	Eh

Report data

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