tefuryltrione_CONF404_octanol

Title:	tefuryltrione_CONF404_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376503
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_CONF404_octanol
Cl	0.574752	-0.351611	2.088485
S	-4.054275	-1.340996	-0.741447
O	-1.041648	4.268494	-0.684401
O	-1.658699	1.496272	1.542320
O	1.504229	0.472020	-1.202731
O	4.538302	-2.615641	0.613708
O	2.137146	-3.228893	0.486511
O	-4.379742	-2.383056	-1.712061
O	-4.710545	-1.389470	0.562831
C	-1.013968	3.546920	0.543282
C	0.461443	3.413717	0.942708
C	1.147239	4.466576	0.077479
C	0.283050	4.426810	-1.167128
C	-1.718138	2.218052	0.333444
C	2.908682	-1.118733	-0.190400
C	5.064047	0.607622	-0.990395
C	3.704115	1.226229	-0.712996
C	5.353838	-0.500253	0.004957
C	2.602487	0.201668	-0.748110
C	4.218988	-1.452329	0.138704
C	1.878714	-2.095967	0.068176
C	-1.645949	-0.730060	0.574174
C	-2.317790	0.258889	1.511571
C	0.431106	-1.788417	-0.151941
C	-2.277644	-1.386379	-0.490740
C	-0.285928	-0.991268	0.730165
C	-0.226100	-2.398107	-1.204732
C	-1.584376	-2.208601	-1.367183
C	-4.386752	0.218222	-1.518012
H	-1.565192	4.129361	1.290912
H	0.614135	3.565598	2.010432
H	0.840928	2.420542	0.695816
H	2.193126	4.237938	-0.128049
H	1.102686	5.452958	0.544800
H	0.327670	5.338201	-1.766578
H	0.572942	3.584860	-1.810255
H	-2.761929	2.394051	0.039528
H	-1.231102	1.672207	-0.486922
H	5.090318	0.207863	-2.006785
H	5.842278	1.367871	-0.928742
H	3.471920	2.021794	-1.421527
H	3.699053	1.671746	0.289365
H	5.528496	-0.077326	1.001983
H	6.256593	-1.055079	-0.256811
H	-2.297164	-0.140018	2.528547
H	-3.369198	0.398299	1.258895
H	0.317628	-3.027976	-1.896317
H	-2.092102	-2.707346	-2.179926
H	-4.158222	1.041739	-0.847328
H	-5.449549	0.232897	-1.764100
H	-3.797403	0.299939	-2.429372
H	3.698008	-3.161793	0.686064

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	1.730597
S2	C25	1.794807
S2	O9	1.460884
S2	C29	1.773346
S2	O8	1.460791
O3	C13	1.418772
O3	C10	1.424304
O4	C23	1.402306
O4	C14	1.409213
O5	C19	1.218992
O6	C20	1.296490
O6	H52	1.004794
O7	C21	1.235035
C10	H30	1.096374
C10	C14	1.518479
C10	C11	1.534315
C11	C12	1.525598
C11	H32	1.091495
C11	H31	1.089228
C12	H34	1.092393
C12	H33	1.090136
C12	C13	1.515734
C13	H35	1.091771
C13	H36	1.098421
C14	H37	1.098573
C14	H38	1.099159
C15	C20	1.391581
C15	C19	1.465693
C15	C21	1.443150
C16	C17	1.519553
C16	H40	1.089689
C16	H39	1.092495
C16	C18	1.517264
C17	H41	1.090346
C17	H42	1.096922
C17	C19	1.504840
C18	C20	1.487354
C18	H44	1.091477
C18	H43	1.097011
C21	C24	1.496198
C22	C23	1.519244
C22	C25	1.401369
C22	C26	1.393636
C23	H46	1.090293
C23	H45	1.092608
C24	C27	1.382755
C24	C26	1.388415
C25	C28	1.387379
C27	C28	1.381020
C27	H47	1.081973
C28	H48	1.080316
C29	H50	1.091014
C29	H49	1.086381
C29	H51	1.088387

Solvation input


CPCM Dielectric	-0.04928997Eh
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	-2161.10441075	Eh
Nuclear Repulsion	3433.74741215	Eh
Electronic Energy	-5594.85182290	Eh
One Electron Energy	-9797.45998793	Eh
Two Electron Energy	4202.60816503	Eh
Potential Energy	-4315.16532420	Eh
Kinetic Energy	2154.06091345	Eh
Virial Ratio	2.00326987
Dispersion correction	-0.034037060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.47678	-7.52390	3.95288
y	28.86733	-26.88704	1.98029
z	-9.56951	8.67031	-0.89921
μ [Debye]			11.46782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10441075	Eh
Final Single Point Energy	-2161.13844781
CPCM Dielectric	-0.04928997	Eh
Nuclear Repulsion	3433.74741215	Eh
Dispersion correction	-0.034037060	Eh

Report data

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