tefuryltrione_CONF400_octanol

Title:	tefuryltrione_CONF400_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376505
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_CONF400_octanol
Cl	0.597416	-0.357571	2.074563
S	-4.040760	-1.335066	-0.746205
O	-1.124913	4.331713	-0.620267
O	-1.637026	1.489415	1.541365
O	1.524943	0.429746	-1.227901
O	4.544177	-2.649745	0.622238
O	2.140504	-3.260348	0.485628
O	-4.374960	-2.375439	-1.714591
O	-4.701072	-1.372532	0.556566
C	-1.026370	3.560241	0.572503
C	0.469081	3.406343	0.874701
C	1.102944	4.510252	0.034868
C	0.170580	4.541185	-1.159993
C	-1.748619	2.242105	0.355714
C	2.919588	-1.152843	-0.190974
C	5.076469	0.585775	-0.962559
C	3.711105	1.196522	-0.693537
C	5.362424	-0.532611	0.022313
C	2.615421	0.167061	-0.751058
C	4.227260	-1.485675	0.146797
C	1.886718	-2.127244	0.065066
C	-1.629179	-0.735883	0.568420
C	-2.296265	0.252764	1.510178
C	0.440660	-1.811740	-0.154184
C	-2.265834	-1.394833	-0.491895
C	-0.269755	-1.002738	0.722645
C	-0.221811	-2.424357	-1.201906
C	-1.578577	-2.225856	-1.364962
C	-4.353267	0.226859	-1.528110
H	-1.527158	4.112160	1.377080
H	0.686314	3.495119	1.938345
H	0.831161	2.430253	0.546470
H	2.135553	4.298262	-0.243232
H	1.084899	5.466912	0.561850
H	0.173803	5.491759	-1.697050
H	0.432309	3.750201	-1.875219
H	-2.804292	2.432196	0.116809
H	-1.303744	1.716305	-0.501370
H	5.114488	0.197876	-1.983065
H	5.850893	1.348354	-0.884751
H	3.484380	1.998303	-1.396723
H	3.691738	1.631219	0.313223
H	5.536974	-0.120909	1.024007
H	6.265055	-1.085355	-0.244584
H	-2.270534	-0.149791	2.525644
H	-3.349032	0.392690	1.263947
H	0.317119	-3.062635	-1.889525
H	-2.089821	-2.725079	-2.175197
H	-5.414158	0.252112	-1.780100
H	-3.757952	0.299927	-2.436266
H	-4.118703	1.047882	-0.856960
H	3.704026	-3.196218	0.689055

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	1.730869
S2	C25	1.794048
S2	O9	1.461037
S2	C29	1.774442
S2	O8	1.460081
O3	C13	1.418973
O3	C10	1.423931
O4	C23	1.401740
O4	C14	1.408816
O5	C19	1.218821
O6	C20	1.296742
O6	H52	1.004466
O7	C21	1.234992
C10	H30	1.096698
C10	C14	1.518593
C10	C11	1.533422
C11	C12	1.525030
C11	H32	1.091599
C11	H31	1.089224
C12	H34	1.092353
C12	H33	1.090211
C12	C13	1.515900
C13	H36	1.098046
C13	H35	1.091802
C14	H37	1.098934
C14	H38	1.099533
C15	C20	1.390997
C15	C19	1.465728
C15	C21	1.442856
C16	H39	1.092403
C16	C17	1.519738
C16	H40	1.089639
C16	C18	1.517409
C17	H41	1.090288
C17	H42	1.096769
C17	C19	1.504534
C18	C20	1.487422
C18	H44	1.091560
C18	H43	1.096976
C21	C24	1.496228
C22	C23	1.519650
C22	C25	1.401361
C22	C26	1.393926
C23	H46	1.090196
C23	H45	1.092650
C24	C27	1.382711
C24	C26	1.388525
C25	C28	1.387504
C27	C28	1.380871
C27	H47	1.081972
C28	H48	1.080312
C29	H49	1.090700
C29	H51	1.086067
C29	H50	1.088341

Solvation input


CPCM Dielectric	-0.04920089Eh
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	-2161.10468907	Eh
Nuclear Repulsion	3428.22905580	Eh
Electronic Energy	-5589.33374488	Eh
One Electron Energy	-9786.41155116	Eh
Two Electron Energy	4197.07780629	Eh
Potential Energy	-4315.16831535	Eh
Kinetic Energy	2154.06362628	Eh
Virial Ratio	2.00326873
Dispersion correction	-0.033755999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.26098	-7.29840	3.96258
y	29.09783	-27.11051	1.98732
z	-9.57047	8.66699	-0.90348
μ [Debye]			11.49943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10468907	Eh
Final Single Point Energy	-2161.13844507
CPCM Dielectric	-0.04920089	Eh
Nuclear Repulsion	3428.2290558	Eh
Dispersion correction	-0.033755999	Eh

Report data

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