tefuryltrione_CONF452_octanol

Title:	tefuryltrione_CONF452_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376498
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_CONF452_octanol
Cl	0.877327	0.170988	-1.573323
S	-4.051408	-1.409496	0.304664
O	-1.533502	5.244663	-0.326555
O	-1.657046	1.645589	-0.310825
O	1.510368	-0.229799	1.673463
O	4.580724	-2.852522	-0.708581
O	2.157742	-3.364544	-0.896427
O	-4.652122	-1.137962	-0.998953
O	-4.519477	-2.581174	1.039178
C	-1.335023	3.938034	0.200596
C	0.144320	3.850397	0.580323
C	0.785306	4.879086	-0.344726
C	-0.297478	5.940963	-0.410807
C	-1.753699	2.937108	-0.865880
C	2.934876	-1.519745	0.323162
C	4.941561	0.455796	0.693371
C	3.774739	0.473689	1.662277
C	5.392637	-0.974731	0.456020
C	2.631718	-0.413118	1.233810
C	4.255059	-1.820069	0.005328
C	1.898523	-2.344766	-0.249632
C	-1.509407	-0.658343	-0.611231
C	-2.041062	0.622703	-1.197084
C	0.446358	-2.021348	-0.093663
C	-2.275368	-1.578008	0.112620
C	-0.142338	-0.913293	-0.689229
C	-0.353379	-2.921301	0.589547
C	-1.712391	-2.697546	0.704131
C	-4.253813	0.006491	1.360274
H	-1.978275	3.803818	1.077897
H	0.282952	4.140354	1.623995
H	0.551641	2.845691	0.464938
H	0.977699	4.453624	-1.332190
H	1.727498	5.271956	0.036900
H	-0.202504	6.645129	0.424950
H	-0.280221	6.521085	-1.336224
H	-2.782454	3.149503	-1.188141
H	-1.108962	3.027092	-1.752110
H	4.648279	0.909091	-0.256626
H	5.769323	1.046196	1.085177
H	3.385306	1.482289	1.809811
H	4.104115	0.119960	2.646365
H	5.786838	-1.408949	1.382620
H	6.193764	-1.034941	-0.282663
H	-3.122899	0.602791	-1.337050
H	-1.614303	0.774731	-2.195359
H	0.085421	-3.796352	1.050319
H	-2.319905	-3.400527	1.255386
H	-3.804599	0.892688	0.918817
H	-3.791437	-0.202535	2.323024
H	-5.325337	0.161756	1.489252
H	3.737120	-3.344648	-0.941243

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	1.731186
S2	C25	1.794323
S2	O8	1.460824
S2	C29	1.777723
S2	O9	1.459941
O3	C10	1.422871
O3	C13	1.421157
O4	C23	1.406847
O4	C14	1.409060
O5	C19	1.218329
O6	C20	1.296797
O6	H52	1.003986
O7	C21	1.235105
C10	H30	1.096104
C10	C14	1.521353
C10	C11	1.529813
C11	H31	1.092037
C11	H32	1.090256
C11	C12	1.524723
C12	H33	1.092299
C12	H34	1.089822
C12	C13	1.518015
C13	H36	1.092353
C13	H35	1.096977
C14	H38	1.099630
C14	H37	1.098772
C15	C20	1.390718
C15	C19	1.464858
C15	C21	1.443184
C16	C17	1.516764
C16	H40	1.089621
C16	H39	1.092696
C16	C18	1.518622
C17	H42	1.096377
C17	H41	1.091191
C17	C19	1.508810
C18	C20	1.487213
C18	H43	1.096598
C18	H44	1.091367
C21	C24	1.495897
C22	C23	1.505643
C22	C25	1.398728
C22	C26	1.392825
C23	H46	1.096261
C23	H45	1.091035
C24	C27	1.384294
C24	C26	1.388902
C25	C28	1.385711
C27	H47	1.081929
C27	C28	1.382067
C28	H48	1.080341
C29	H50	1.088288
C29	H51	1.090370
C29	H49	1.087209

Solvation input


CPCM Dielectric	-0.04858864Eh
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	-2161.10782518	Eh
Nuclear Repulsion	3361.12107639	Eh
Electronic Energy	-5522.22890158	Eh
One Electron Energy	-9652.51509646	Eh
Two Electron Energy	4130.28619488	Eh
Potential Energy	-4315.16553060	Eh
Kinetic Energy	2154.05770542	Eh
Virial Ratio	2.00327295
Dispersion correction	-0.030640195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.81471	-5.59926	4.21545
y	30.20414	-28.48304	1.72111
z	8.90262	-7.82382	1.07880
μ [Debye]			11.89389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10782518	Eh
Final Single Point Energy	-2161.13846538
CPCM Dielectric	-0.04858864	Eh
Nuclear Repulsion	3361.12107639	Eh
Dispersion correction	-0.030640195	Eh

Report data

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