tefuryltrione_CONF331_octanol

Title:	tefuryltrione_CONF331_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376515
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_CONF331_octanol
Cl	1.248741	0.457629	-1.467022
S	-3.814536	-0.950538	0.349018
O	-1.709508	4.115273	-1.749592
O	-2.148882	1.797151	0.116372
O	1.739393	-0.468066	1.819882
O	4.690380	-2.857389	-0.940949
O	2.247926	-3.055649	-1.331591
O	-4.384946	-0.058693	-0.654778
O	-4.406020	-2.282243	0.470825
C	-2.276371	4.190270	-0.445055
C	-1.122367	4.541215	0.510486
C	0.129544	4.280528	-0.322390
C	-0.372367	4.581171	-1.722940
C	-2.999564	2.898009	-0.119817
C	3.121471	-1.646132	0.328951
C	5.302641	-0.110254	1.349582
C	4.065526	-0.235608	2.218905
C	5.614075	-1.442026	0.691728
C	2.868145	-0.752535	1.461897
C	4.424604	-2.002891	-0.003245
C	2.047696	-2.209921	-0.454024
C	-1.225863	-0.251170	-0.564750
C	-1.725304	1.093559	-1.027635
C	0.619858	-1.817202	-0.237475
C	-2.054623	-1.193981	0.064269
C	0.112948	-0.608849	-0.701229
C	-0.234613	-2.729340	0.349529
C	-1.572461	-2.416418	0.504837
C	-3.899438	-0.191454	1.952148
H	-3.038417	4.981426	-0.425033
H	-1.177049	5.594620	0.790196
H	-1.148630	3.961093	1.433041
H	0.449754	3.240072	-0.240217
H	0.971284	4.911723	-0.037649
H	-0.332429	5.659895	-1.925330
H	0.189115	4.074364	-2.510388
H	-3.568501	3.052379	0.801285
H	-3.725956	2.670370	-0.909825
H	5.145385	0.651741	0.582510
H	6.153912	0.212982	1.948289
H	3.798169	0.715341	2.681642
H	4.256761	-0.940546	3.037094
H	5.927516	-2.174335	1.445609
H	6.435772	-1.362578	-0.022426
H	-2.538684	0.964547	-1.746041
H	-0.932465	1.621700	-1.553571
H	0.140069	-3.681393	0.701110
H	-2.227545	-3.137720	0.972010
H	-4.955270	-0.040798	2.180675
H	-3.376199	0.759235	1.948615
H	-3.457987	-0.862981	2.686210
H	3.818227	-3.182458	-1.318740

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	1.736041
S2	O9	1.462234
S2	C25	1.799344
S2	O8	1.458890
S2	C29	1.775794
O3	C13	1.416234
O3	C10	1.424351
O4	C14	1.411146
O4	C23	1.408266
O5	C19	1.217849
O6	C20	1.296184
O6	H52	1.004513
O7	C21	1.235100
C10	C14	1.516155
C10	H30	1.098655
C10	C11	1.538813
C11	H31	1.091279
C11	H32	1.090110
C11	C12	1.526080
C12	H33	1.091712
C12	H34	1.089959
C12	C13	1.517841
C13	H35	1.098272
C13	H36	1.091874
C14	H37	1.093594
C14	H38	1.097077
C15	C19	1.465011
C15	C20	1.391326
C15	C21	1.443572
C16	H39	1.092596
C16	C17	1.517198
C16	H40	1.089768
C16	C18	1.517689
C17	C19	1.507977
C17	H41	1.090830
C17	H42	1.096787
C18	C20	1.487413
C18	H43	1.096749
C18	H44	1.091565
C21	C24	1.496611
C22	C25	1.404066
C22	C23	1.507315
C22	C26	1.392471
C23	H46	1.088180
C23	H45	1.092858
C24	C27	1.380830
C24	C26	1.390015
C25	C28	1.385977
C27	H47	1.081851
C27	C28	1.382707
C28	H48	1.080584
C29	H50	1.085173
C29	H49	1.090735
C29	H51	1.088428

Solvation input


CPCM Dielectric	-0.04738433Eh
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	-2161.10570227	Eh
Nuclear Repulsion	3383.59022173	Eh
Electronic Energy	-5544.69592400	Eh
One Electron Energy	-9698.44701276	Eh
Two Electron Energy	4153.75108876	Eh
Potential Energy	-4315.16521418	Eh
Kinetic Energy	2154.05951192	Eh
Virial Ratio	2.00327112
Dispersion correction	-0.031923002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.97726	-1.02165	3.95561
y	24.59304	-23.42375	1.16929
z	12.73350	-10.33058	2.40292
μ [Debye]			12.13375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10570227	Eh
Final Single Point Energy	-2161.13762527
CPCM Dielectric	-0.04738433	Eh
Nuclear Repulsion	3383.59022173	Eh
Dispersion correction	-0.031923002	Eh

Report data

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