tefuryltrione_CONF530_octanol

Title:	tefuryltrione_CONF530_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376480
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_octanol
Cl	1.151107	0.900526	-0.384495
S	-3.864012	-1.391501	-0.386788
O	-2.484481	5.491294	0.323127
O	-1.820901	1.961585	0.059861
O	1.742917	-2.095477	-1.837854
O	4.647016	-1.726955	1.830616
O	2.209479	-1.545475	2.205650
O	-4.081208	-1.013921	-1.781501
O	-4.376603	-2.685272	0.056630
C	-2.076923	4.207287	0.781192
C	-0.706106	4.403410	1.427914
C	-0.167805	5.622469	0.687878
C	-1.434570	6.435510	0.490702
C	-2.053735	3.268020	-0.414316
C	3.103319	-1.819513	0.055660
C	5.320890	-1.571541	-1.729061
C	4.073046	-2.259320	-2.251032
C	5.598068	-2.001578	-0.300456
C	2.866955	-2.041735	-1.372466
C	4.399454	-1.839112	0.563802
C	2.019520	-1.624314	0.986910
C	-1.286184	-0.280389	-0.366219
C	-1.778174	1.007493	-0.971874
C	0.590776	-1.539110	0.550914
C	-2.104851	-1.366822	-0.035555
C	0.062603	-0.400138	-0.041219
C	-0.255251	-2.584803	0.873668
C	-1.602286	-2.505475	0.573818
C	-4.553417	-0.152882	0.682564
H	-2.812420	3.835776	1.504147
H	-0.817310	4.622658	2.492162
H	-0.067630	3.524426	1.339273
H	0.268436	5.337002	-0.271998
H	0.591666	6.166005	1.249591
H	-1.631120	7.065569	1.366591
H	-1.399550	7.087063	-0.385290
H	-3.012505	3.324619	-0.947993
H	-1.269129	3.568947	-1.123899
H	6.176378	-1.815365	-2.358682
H	5.195517	-0.486926	-1.769457
H	4.239993	-3.341455	-2.302323
H	3.826721	-1.933830	-3.261960
H	6.429273	-1.446982	0.138630
H	5.880836	-3.060914	-0.269991
H	-2.754680	0.894305	-1.446655
H	-1.093588	1.315389	-1.772112
H	0.136111	-3.472647	1.352401
H	-2.249468	-3.331868	0.829048
H	-4.144042	0.830613	0.465377
H	-4.346665	-0.421385	1.716803
H	-5.630769	-0.147636	0.511824
H	3.765629	-1.648495	2.309963

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	1.730435
S2	O9	1.460552
S2	C25	1.794052
S2	O8	1.461152
S2	C29	1.775660
O3	C13	1.421949
O3	C10	1.422885
O4	C14	1.409194
O4	C23	1.405914
O5	C19	1.217758
O6	H52	1.006366
O6	C20	1.295640
O7	C21	1.235972
C10	H30	1.096194
C10	C11	1.528350
C10	C14	1.520526
C11	H31	1.092273
C11	C12	1.524312
C11	H32	1.090010
C12	H34	1.089839
C12	H33	1.092318
C12	C13	1.518093
C13	H35	1.096717
C13	H36	1.092296
C14	H37	1.098751
C14	H38	1.099851
C15	C20	1.392321
C15	C19	1.464512
C15	C21	1.442203
C16	H40	1.092584
C16	C18	1.517456
C16	C17	1.517435
C16	H39	1.089831
C17	H41	1.096138
C17	C19	1.507938
C17	H42	1.090227
C18	C20	1.486611
C18	H44	1.096849
C18	H43	1.091455
C21	C24	1.496216
C22	C25	1.399961
C22	C23	1.505826
C22	C26	1.392548
C23	H46	1.097196
C23	H45	1.091692
C24	C27	1.383259
C24	C26	1.388109
C25	C28	1.385799
C27	H47	1.081950
C27	C28	1.382283
C28	H48	1.080237
C29	H49	1.087208
C29	H51	1.090810
C29	H50	1.088343

Solvation input


CPCM Dielectric	-0.04896970Eh
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	-2161.10872225	Eh
Nuclear Repulsion	3298.91118717	Eh
Electronic Energy	-5460.01990941	Eh
One Electron Energy	-9528.24478927	Eh
Two Electron Energy	4068.22487986	Eh
Potential Energy	-4315.16895861	Eh
Kinetic Energy	2154.06023636	Eh
Virial Ratio	2.00327219
Dispersion correction	-0.029408745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.56410	-0.72087	3.84323
y	22.55020	-21.65932	0.89088
z	0.43308	0.46236	0.89543
μ [Debye]			10.28280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10872225	Eh
Final Single Point Energy	-2161.13813099
CPCM Dielectric	-0.0489697	Eh
Nuclear Repulsion	3298.91118717	Eh
Dispersion correction	-0.029408745	Eh

Report data

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