tefuryltrione_CONF514_octanol

Title:	tefuryltrione_CONF514_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376485
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_CONF514_octanol
Cl	0.920169	0.177376	-1.633204
S	-3.978028	-1.345437	0.390286
O	-1.923219	5.276578	-0.299434
O	-1.619775	1.687267	-0.354909
O	1.628414	-0.219480	1.590052
O	4.595946	-2.928256	-0.838203
O	2.163121	-3.325342	-1.053934
O	-4.629891	-1.071351	-0.887809
O	-4.429721	-2.509870	1.147210
C	-1.521234	3.997138	0.175982
C	-0.020316	4.097956	0.448966
C	0.415335	5.194687	-0.516236
C	-0.791471	6.116374	-0.488903
C	-1.880963	2.967048	-0.884412
C	3.010407	-1.583885	0.267483
C	5.197252	-0.419648	1.725587
C	3.924106	0.392788	1.562158
C	5.502220	-1.190096	0.454183
C	2.747670	-0.465280	1.178399
C	4.318500	-1.935545	-0.051761
C	1.943329	-2.341062	-0.339727
C	-1.457217	-0.625892	-0.618557
C	-2.001720	0.643679	-1.217197
C	0.500448	-1.999705	-0.136988
C	-2.211642	-1.532812	0.135148
C	-0.094245	-0.891420	-0.725587
C	-0.287591	-2.888809	0.571754
C	-1.641216	-2.652178	0.720061
C	-4.126604	0.074901	1.444419
H	-2.078918	3.765167	1.090812
H	0.155409	4.408464	1.481255
H	0.501155	3.152144	0.299380
H	0.579704	4.793670	-1.518844
H	1.329893	5.700518	-0.207608
H	-0.713539	6.834630	0.336432
H	-0.922140	6.686230	-1.411800
H	-2.941608	3.070970	-1.152621
H	-1.295758	3.135052	-1.800840
H	6.033658	0.236059	1.965359
H	5.090047	-1.114533	2.561397
H	4.056412	1.132560	0.763110
H	3.679023	0.943687	2.470271
H	6.330775	-1.887070	0.591356
H	5.805671	-0.500553	-0.343082
H	-3.084796	0.611643	-1.343744
H	-1.588918	0.782863	-2.223340
H	0.155692	-3.765582	1.024844
H	-2.239046	-3.347125	1.291794
H	-3.615917	-0.125701	2.384552
H	-5.190969	0.229682	1.626988
H	-3.702885	0.959399	0.973941
H	3.727329	-3.344051	-1.127185

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	1.730644
S2	C25	1.794526
S2	O8	1.460676
S2	C29	1.775002
S2	O9	1.460433
O3	C10	1.422877
O3	C13	1.421974
O4	C23	1.406591
O4	C14	1.409408
O5	C19	1.217625
O6	C20	1.296512
O6	H52	1.005431
O7	C21	1.235802
C10	C11	1.528869
C10	H30	1.096237
C10	C14	1.521488
C11	H31	1.092207
C11	H32	1.090352
C11	C12	1.524541
C12	H33	1.092270
C12	H34	1.089740
C12	C13	1.518761
C13	H36	1.092497
C13	H35	1.096879
C14	H38	1.100241
C14	H37	1.098956
C15	C19	1.466314
C15	C20	1.391650
C15	C21	1.442455
C16	C17	1.519099
C16	H39	1.089503
C16	H40	1.092216
C16	C18	1.517585
C17	C19	1.505840
C17	H42	1.090057
C17	H41	1.096925
C18	C20	1.487571
C18	H43	1.091372
C18	H44	1.096897
C21	C24	1.496507
C22	C23	1.505544
C22	C25	1.399904
C22	C26	1.392714
C23	H46	1.096404
C23	H45	1.090914
C24	C27	1.383411
C24	C26	1.388670
C25	C28	1.385817
C27	C28	1.382132
C27	H47	1.081906
C28	H48	1.080384
C29	H49	1.088528
C29	H50	1.090945
C29	H51	1.087761

Solvation input


CPCM Dielectric	-0.04886953Eh
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	-2161.10855532	Eh
Nuclear Repulsion	3336.52994524	Eh
Electronic Energy	-5497.63850056	Eh
One Electron Energy	-9603.42810882	Eh
Two Electron Energy	4105.78960825	Eh
Potential Energy	-4315.16127480	Eh
Kinetic Energy	2154.05271948	Eh
Virial Ratio	2.00327561
Dispersion correction	-0.029952561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.89701	-4.57850	4.31851
y	29.84316	-28.15095	1.69221
z	9.61971	-8.62916	0.99055
μ [Debye]			12.05528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10855532	Eh
Final Single Point Energy	-2161.13850788
CPCM Dielectric	-0.04886953	Eh
Nuclear Repulsion	3336.52994524	Eh
Dispersion correction	-0.029952561	Eh

Report data

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