tefuryltrione_CONF4_octanol

Title:	tefuryltrione_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376506
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_CONF4_octanol
Cl	0.933458	-0.510977	-2.114139
S	-4.050706	-1.018809	0.256152
O	0.273690	4.293751	-0.372896
O	-2.024149	1.647808	-1.201250
O	1.473116	0.298136	1.327310
O	4.574629	-2.822854	-0.242045
O	2.143083	-3.453119	-0.136787
O	-4.621664	-1.088071	-1.086549
O	-4.551130	-1.964200	1.251416
C	-0.990594	3.637547	-0.395693
C	-1.485976	3.611887	1.053208
C	-0.196354	3.753327	1.854723
C	0.614503	4.665800	0.954314
C	-0.767187	2.257719	-0.993875
C	2.892197	-1.279780	0.335189
C	4.781927	0.780538	-0.129979
C	3.646577	1.102960	0.822374
C	5.311513	-0.617204	0.142172
C	2.567515	0.050554	0.848129
C	4.213183	-1.617880	0.077775
C	1.870223	-2.274893	0.100944
C	-1.471015	-0.681161	-0.851195
C	-1.984437	0.377181	-1.808215
C	0.421644	-1.897727	0.109064
C	-2.267612	-1.255364	0.153705
C	-0.129925	-1.061124	-0.857108
C	-0.400641	-2.442612	1.075345
C	-1.747567	-2.129493	1.093916
C	-4.280197	0.613660	0.908891
H	-1.677898	4.197472	-1.040799
H	-2.146361	4.460293	1.243641
H	-2.042520	2.705169	1.291629
H	0.300560	2.788967	1.977143
H	-0.353013	4.176554	2.846766
H	0.360287	5.717907	1.134930
H	1.694014	4.558622	1.082739
H	-0.230004	2.355563	-1.945888
H	-0.139826	1.667377	-0.315106
H	4.433702	0.843043	-1.163661
H	5.585056	1.508771	-0.020273
H	3.177521	2.059339	0.581862
H	4.029868	1.194851	1.845293
H	5.759315	-0.669671	1.141663
H	6.092266	-0.902239	-0.564987
H	-2.998540	0.151103	-2.125059
H	-1.375820	0.394723	-2.715774
H	0.007220	-3.106467	1.826104
H	-2.378594	-2.571741	1.850786
H	-3.908027	1.358804	0.212566
H	-3.767386	0.693897	1.865378
H	-5.353204	0.744980	1.055139
H	3.760983	-3.403291	-0.241759

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	1.735964
S2	C29	1.773045
S2	O9	1.461075
S2	O8	1.460697
S2	C25	1.801632
O3	C13	1.419880
O3	C10	1.424618
O4	C14	1.412427
O4	C23	1.408714
O5	C19	1.220090
O6	C20	1.298033
O6	H52	0.999463
O7	C21	1.232552
C10	C14	1.520414
C10	H30	1.096387
C10	C11	1.531462
C11	C12	1.524978
C11	H31	1.091863
C11	H32	1.090286
C12	H34	1.089868
C12	C13	1.516850
C12	H33	1.091742
C13	H35	1.097350
C13	H36	1.092394
C14	H37	1.097482
C14	H38	1.096728
C15	C19	1.462298
C15	C21	1.445528
C15	C20	1.387652
C16	H39	1.092550
C16	H40	1.089667
C16	C17	1.516559
C16	C18	1.519279
C17	C19	1.507513
C17	H41	1.092026
C17	H42	1.096230
C18	H43	1.096477
C18	C20	1.487222
C18	H44	1.091281
C21	C24	1.496897
C22	C26	1.393890
C22	C23	1.516436
C22	C25	1.405027
C23	H46	1.092880
C23	H45	1.086235
C24	C26	1.391985
C24	C27	1.380852
C25	C28	1.385116
C27	C28	1.382967
C27	H47	1.081986
C28	H48	1.080107
C29	H51	1.090861
C29	H50	1.088247
C29	H49	1.085642

Solvation input


CPCM Dielectric	-0.04432014Eh
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	-2161.10490700	Eh
Nuclear Repulsion	3440.73812879	Eh
Electronic Energy	-5601.84303579	Eh
One Electron Energy	-9811.40805917	Eh
Two Electron Energy	4209.56502338	Eh
Potential Energy	-4315.15250541	Eh
Kinetic Energy	2154.04759841	Eh
Virial Ratio	2.00327630
Dispersion correction	-0.033844877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.30476	-3.68501	3.61975
y	29.76586	-27.85339	1.91247
z	12.50795	-11.16073	1.34722
μ [Debye]			10.95487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.104907	Eh
Final Single Point Energy	-2161.13875188
CPCM Dielectric	-0.04432014	Eh
Nuclear Repulsion	3440.73812879	Eh
Dispersion correction	-0.033844877	Eh

Report data

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