tefuryltrione_CONF25_octanol

Title:	tefuryltrione_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376530
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_CONF25_octanol
Cl	0.666397	-0.701237	2.297206
S	-3.883737	-0.887327	-0.887766
O	-2.031634	3.606905	-0.456714
O	-2.383729	1.446349	1.337690
O	1.804966	0.633897	-0.692169
O	4.545788	-2.951559	0.597456
O	2.114811	-3.339694	0.299822
O	-4.168440	-1.680371	-2.082227
O	-4.655308	-1.186099	0.316061
C	-1.493237	3.600720	0.851327
C	-0.229841	4.450446	0.750452
C	0.280888	4.138712	-0.658864
C	-0.971517	3.653107	-1.403422
C	-1.185787	2.194060	1.333054
C	3.069782	-1.218153	-0.001154
C	5.386009	0.396428	-0.529026
C	4.081494	1.099614	-0.197510
C	5.549190	-0.845188	0.328055
C	2.885186	0.194893	-0.336850
C	4.338301	-1.707816	0.298680
C	1.959462	-2.138183	0.061012
C	-1.527980	-0.716438	0.678265
C	-2.246407	0.102353	1.732009
C	0.546107	-1.697254	-0.167295
C	-2.126139	-1.089476	-0.537857
C	-0.186257	-1.060182	0.828111
C	-0.076912	-2.034969	-1.351815
C	-1.414827	-1.735400	-1.536032
C	-4.105790	0.817541	-1.320581
H	-2.239623	4.048058	1.514857
H	-0.487517	5.506132	0.847505
H	0.500285	4.219376	1.526941
H	1.044097	3.361262	-0.638688
H	0.724169	5.012946	-1.134497
H	-1.268690	4.329024	-2.208329
H	-0.806401	2.666115	-1.848587
H	-0.426995	1.731599	0.687941
H	-0.763393	2.249456	2.344762
H	5.401988	0.119404	-1.585701
H	6.227980	1.068327	-0.364765
H	3.931195	1.980968	-0.821612
H	4.101021	1.444393	0.843612
H	5.714229	-0.564019	1.375458
H	6.415858	-1.435737	0.026005
H	-1.725600	0.026120	2.689326
H	-3.249359	-0.281913	1.895327
H	0.475377	-2.536205	-2.135720
H	-1.891070	-2.020253	-2.462671
H	-3.919139	1.453790	-0.462317
H	-5.141680	0.922693	-1.645495
H	-3.436457	1.072785	-2.139932
H	3.662663	-3.430260	0.560791

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	1.736116
S2	C25	1.803455
S2	O9	1.460748
S2	C29	1.772910
S2	O8	1.461750
O3	C13	1.422054
O3	C10	1.414525
O4	C14	1.412147
O4	C23	1.407363
O5	C19	1.218955
O6	C20	1.295845
O6	H52	1.005191
O7	C21	1.234825
C10	C11	1.525903
C10	C14	1.518314
C10	H30	1.094292
C11	H31	1.091004
C11	H32	1.090602
C11	C12	1.531076
C12	H34	1.089500
C12	H33	1.089644
C12	C13	1.535805
C13	H36	1.095257
C13	H35	1.092269
C14	H38	1.097742
C14	H37	1.098092
C15	C20	1.392412
C15	C21	1.443305
C15	C19	1.464058
C16	C17	1.518596
C16	H40	1.089654
C16	H39	1.092502
C16	C18	1.517507
C17	H42	1.096900
C17	C19	1.506349
C17	H41	1.090357
C18	H43	1.096972
C18	C20	1.487025
C18	H44	1.091373
C21	C24	1.498037
C22	C26	1.393138
C22	C25	1.405669
C22	C23	1.515563
C23	H46	1.086391
C23	H45	1.092478
C24	C26	1.390342
C24	C27	1.380323
C25	C28	1.385473
C27	H47	1.082020
C27	C28	1.383363
C28	H48	1.080097
C29	H51	1.088344
C29	H50	1.090731
C29	H49	1.084559

Solvation input


CPCM Dielectric	-0.04542581Eh
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	-2161.10582698	Eh
Nuclear Repulsion	3431.51399394	Eh
Electronic Energy	-5592.61982092	Eh
One Electron Energy	-9793.52626174	Eh
Two Electron Energy	4200.90644082	Eh
Potential Energy	-4315.15018138	Eh
Kinetic Energy	2154.04435440	Eh
Virial Ratio	2.00327824
Dispersion correction	-0.033344282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.82891	-6.58693	5.24198
y	29.97932	-27.81008	2.16923
z	-7.14563	7.26171	0.11608
μ [Debye]			14.42287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10582698	Eh
Final Single Point Energy	-2161.13917126
CPCM Dielectric	-0.04542581	Eh
Nuclear Repulsion	3431.51399394	Eh
Dispersion correction	-0.033344282	Eh

Report data

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