tefuryltrione_CONF319_octanol

Title:	tefuryltrione_CONF319_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376520
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_CONF319_octanol
Cl	0.630808	-0.473881	2.119508
S	-3.991061	-1.224798	-0.802851
O	-1.417605	4.560659	-0.167748
O	-1.545204	1.443120	1.619544
O	1.575108	0.409090	-1.107819
O	4.556016	-2.774081	0.618627
O	2.145873	-3.359530	0.429373
O	-4.346125	-2.234824	-1.795280
O	-4.687383	-1.253294	0.481864
C	-1.015557	3.601653	0.802914
C	0.500857	3.473139	0.668529
C	0.734799	3.857807	-0.787825
C	-0.317419	4.933417	-0.987147
C	-1.765292	2.306490	0.528253
C	2.949287	-1.227997	-0.135092
C	5.123410	0.531886	-0.805061
C	3.760083	1.138483	-0.516250
C	5.394911	-0.638130	0.122417
C	2.659863	0.119211	-0.634443
C	4.251373	-1.586427	0.195091
C	1.905003	-2.204309	0.066541
C	-1.584406	-0.747128	0.574464
C	-2.232414	0.223618	1.547191
C	0.464945	-1.860858	-0.150868
C	-2.225314	-1.360542	-0.510759
C	-0.235679	-1.057300	0.738496
C	-0.202517	-2.434151	-1.217616
C	-1.551137	-2.192942	-1.392739
C	-4.212187	0.362959	-1.566441
H	-1.301760	3.960683	1.798192
H	1.000266	4.180034	1.334294
H	0.861145	2.475898	0.919868
H	0.557606	3.009443	-1.450717
H	1.743493	4.223875	-0.978391
H	0.065574	5.914554	-0.680968
H	-0.657914	5.018552	-2.021726
H	-2.836886	2.527118	0.423213
H	-1.424900	1.859374	-0.417425
H	5.165971	0.196688	-1.843840
H	5.902323	1.283804	-0.682615
H	3.544685	1.975411	-1.181450
H	3.734573	1.523744	0.510455
H	5.569639	-0.280066	1.144302
H	6.293449	-1.184618	-0.169946
H	-2.213903	-0.217181	2.547082
H	-3.282503	0.393117	1.307838
H	0.326334	-3.072407	-1.913072
H	-2.066086	-2.658426	-2.220495
H	-3.956310	1.161224	-0.875312
H	-5.264740	0.443227	-1.841279
H	-3.593241	0.421873	-2.459766
H	3.711865	-3.316532	0.654079

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	1.731581
S2	C25	1.794883
S2	C29	1.775652
S2	O8	1.459842
S2	O9	1.461564
O3	C10	1.422505
O3	C13	1.421539
O4	C14	1.408816
O4	C23	1.401670
O5	C19	1.218527
O6	C20	1.297194
O6	H52	1.004042
O7	C21	1.234585
C10	H30	1.096081
C10	C14	1.521509
C10	C11	1.527772
C11	H31	1.091949
C11	H32	1.089710
C11	C12	1.524357
C12	H34	1.089855
C12	H33	1.091121
C12	C13	1.517837
C13	H36	1.092492
C13	H35	1.096840
C14	H37	1.099101
C14	H38	1.100039
C15	C20	1.390295
C15	C19	1.465635
C15	C21	1.443735
C16	H39	1.092351
C16	H40	1.089532
C16	C17	1.519879
C16	C18	1.517520
C17	H42	1.096905
C17	H41	1.090567
C17	C19	1.504450
C18	C20	1.487356
C18	H44	1.091557
C18	H43	1.096808
C21	C24	1.496326
C22	C25	1.401695
C22	C26	1.393620
C22	C23	1.519362
C23	H45	1.092899
C23	H46	1.090278
C24	C26	1.388362
C24	C27	1.382795
C25	C28	1.387549
C27	H47	1.081995
C27	C28	1.381168
C28	H48	1.080291
C29	H51	1.088391
C29	H49	1.086443
C29	H50	1.090801

Solvation input


CPCM Dielectric	-0.04863077Eh
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	-2161.10474698	Eh
Nuclear Repulsion	3425.95526597	Eh
Electronic Energy	-5587.06001295	Eh
One Electron Energy	-9781.90065564	Eh
Two Electron Energy	4194.84064269	Eh
Potential Energy	-4315.16532591	Eh
Kinetic Energy	2154.06057893	Eh
Virial Ratio	2.00327018
Dispersion correction	-0.033648710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.54861	-6.50122	4.04740
y	29.27917	-27.37455	1.90462
z	-10.46038	9.38204	-1.07833
μ [Debye]			11.69554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10474698	Eh
Final Single Point Energy	-2161.13839569
CPCM Dielectric	-0.04863077	Eh
Nuclear Repulsion	3425.95526597	Eh
Dispersion correction	-0.033648710	Eh

Report data

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