tefuryltrione_CONF670_octanol

Title:	tefuryltrione_CONF670_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376453
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_CONF670_octanol
Cl	1.256777	1.008858	1.247030
S	-3.818458	-0.941995	0.257231
O	-2.380360	4.376952	-1.929562
O	-1.393413	2.451410	0.962412
O	1.525696	-2.312550	1.846697
O	4.877759	-1.087158	-1.204501
O	2.496819	-0.687759	-1.802477
O	-4.397261	0.395250	0.162015
O	-4.335285	-1.967643	-0.644242
C	-1.508591	3.930084	-0.902585
C	-0.232981	3.505363	-1.620853
C	-0.779725	2.934415	-2.925154
C	-1.998465	3.816261	-3.183264
C	-2.187583	2.791355	-0.154822
C	3.113946	-1.582816	0.276261
C	5.035508	-2.933001	1.922152
C	3.784832	-2.379422	2.583951
C	5.541925	-1.963939	0.870446
C	2.696198	-2.112019	1.578665
C	4.462932	-1.533335	-0.059032
C	2.158458	-1.085144	-0.683556
C	-1.219954	0.067214	0.669816
C	-1.707213	1.210756	1.538724
C	0.692352	-1.026907	-0.384731
C	-2.036917	-0.872200	0.027440
C	0.150559	-0.056392	0.446607
C	-0.154723	-1.899893	-1.043238
C	-1.516756	-1.840889	-0.818866
C	-4.000893	-1.537724	1.921335
H	-1.335847	4.763202	-0.213193
H	0.394835	4.378392	-1.813885
H	0.362954	2.791960	-1.052504
H	-1.065492	1.888204	-2.801353
H	-0.061123	2.979343	-3.743000
H	-1.762150	4.629406	-3.877022
H	-2.834375	3.253480	-3.607920
H	-3.189050	3.105308	0.165917
H	-2.315913	1.937064	-0.831278
H	5.811704	-3.107792	2.666238
H	4.815272	-3.897562	1.459157
H	4.017464	-1.425588	3.072984
H	3.401190	-3.050153	3.352978
H	6.365291	-2.385557	0.291370
H	5.930458	-1.056795	1.349300
H	-1.198744	1.166016	2.503729
H	-2.774483	1.137982	1.748737
H	0.248080	-2.648779	-1.712428
H	-2.163206	-2.551199	-1.313300
H	-3.566546	-0.835311	2.629800
H	-3.517177	-2.508358	2.012114
H	-5.069998	-1.636864	2.112958
H	4.074960	-0.814563	-1.740194

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	1.731806
S2	O8	1.460241
S2	O9	1.460040
S2	C25	1.797655
S2	C29	1.776912
O3	C10	1.419279
O3	C13	1.425478
O4	C23	1.403506
O4	C14	1.412261
O5	C19	1.217427
O6	C20	1.297403
O6	H52	1.002876
O7	C21	1.234661
C10	C11	1.524296
C10	C14	1.522131
C10	H30	1.095074
C11	H31	1.092517
C11	H32	1.089543
C11	C12	1.525160
C12	H33	1.091580
C12	C13	1.526303
C12	H34	1.089624
C13	H35	1.094692
C13	H36	1.093527
C14	H37	1.097441
C14	H38	1.097212
C15	C20	1.390911
C15	C19	1.466569
C15	C21	1.442873
C16	C17	1.519414
C16	H39	1.089356
C16	H40	1.092358
C16	C18	1.517111
C17	C19	1.505732
C17	H42	1.090167
C17	H41	1.096846
C18	C20	1.487809
C18	H43	1.091340
C18	H44	1.096891
C21	C24	1.497383
C22	C23	1.516612
C22	C25	1.400919
C22	C26	1.394061
C23	H45	1.091685
C23	H46	1.090168
C24	C26	1.388006
C24	C27	1.383211
C25	C28	1.387501
C27	H47	1.082079
C27	C28	1.381651
C28	H48	1.080233
C29	H50	1.088280
C29	H49	1.088101
C29	H51	1.090657

Solvation input


CPCM Dielectric	-0.04978987Eh
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	-2161.10480825	Eh
Nuclear Repulsion	3391.70146524	Eh
Electronic Energy	-5552.80627349	Eh
One Electron Energy	-9713.95571649	Eh
Two Electron Energy	4161.14944300	Eh
Potential Energy	-4315.15768917	Eh
Kinetic Energy	2154.05288091	Eh
Virial Ratio	2.00327379
Dispersion correction	-0.032045686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.99188	0.80542	3.79730
y	4.44391	-6.58134	-2.13743
z	-1.65543	3.45371	1.79828
μ [Debye]			11.98206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10480825	Eh
Final Single Point Energy	-2161.13685394
CPCM Dielectric	-0.04978987	Eh
Nuclear Repulsion	3391.70146524	Eh
Dispersion correction	-0.032045686	Eh

Report data

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