tefuryltrione_CONF693_octanol

Title:	tefuryltrione_CONF693_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376447
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_CONF693_octanol
Cl	1.193348	0.967032	1.141783
S	-3.859340	-1.107355	0.325646
O	-2.366330	4.251945	-2.117899
O	-1.449352	2.367216	0.813187
O	1.516118	-2.389326	1.870391
O	4.814304	-1.129635	-1.219168
O	2.420835	-0.870125	-1.830614
O	-4.458750	0.207007	0.110224
O	-4.364757	-2.220527	-0.473154
C	-1.581148	3.884028	-0.988100
C	-0.159159	3.657037	-1.503799
C	-0.134407	4.494496	-2.777721
C	-1.554155	4.311248	-3.281897
C	-2.205195	2.660942	-0.342492
C	3.076395	-1.628311	0.289378
C	5.043958	-1.702924	2.346325
C	3.780576	-2.513892	2.564969
C	5.512652	-1.847277	0.909141
C	2.681560	-2.172250	1.590195
C	4.421786	-1.520900	-0.046974
C	2.101284	-1.207645	-0.686356
C	-1.277269	-0.033125	0.638787
C	-1.775587	1.155461	1.439223
C	0.639221	-1.159156	-0.372157
C	-2.084506	-1.026600	0.070653
C	0.093044	-0.151199	0.410161
C	-0.200324	-2.084408	-0.965694
C	-1.558973	-2.037704	-0.721096
C	-4.027951	-1.555913	2.034333
H	-1.595519	4.714542	-0.269796
H	0.598065	3.953159	-0.778613
H	0.002462	2.601082	-1.741374
H	0.613085	4.161728	-3.498032
H	0.061907	5.544957	-2.548957
H	-1.900825	5.133292	-3.912536
H	-1.644303	3.384386	-3.862707
H	-3.252671	2.856506	-0.079937
H	-2.191577	1.830162	-1.060947
H	4.855766	-0.648825	2.566513
H	5.828686	-2.034973	3.026021
H	3.392180	-2.392137	3.577239
H	3.999231	-3.581427	2.440325
H	5.827828	-2.879628	0.712368
H	6.374070	-1.212310	0.693585
H	-1.284598	1.157514	2.414752
H	-2.847241	1.098247	1.632013
H	0.206390	-2.864125	-1.596210
H	-2.198926	-2.789913	-1.158712
H	-3.532689	-2.509754	2.206591
H	-5.095471	-1.652297	2.236785
H	-3.602517	-0.791591	2.681027
H	3.997086	-0.956657	-1.777001

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	1.731006
S2	C29	1.774611
S2	C25	1.794876
S2	O9	1.460370
S2	O8	1.460564
O3	C10	1.424191
O3	C13	1.420576
O4	C23	1.402391
O4	C14	1.411796
O5	C19	1.218149
O6	H52	1.004462
O6	C20	1.296610
O7	C21	1.235054
C10	H30	1.098144
C10	C14	1.517295
C10	C11	1.529550
C11	C12	1.524739
C11	H31	1.089482
C11	H32	1.094351
C12	H33	1.090104
C12	H34	1.092859
C12	C13	1.517715
C13	H36	1.097515
C13	H35	1.092539
C14	H37	1.097445
C14	H38	1.098435
C15	C20	1.390952
C15	C19	1.464203
C15	C21	1.442171
C16	H40	1.089973
C16	C17	1.517105
C16	C18	1.518555
C16	H39	1.093171
C17	H42	1.096803
C17	H41	1.091039
C17	C19	1.508224
C18	H44	1.091645
C18	C20	1.486831
C18	H43	1.097180
C21	C24	1.496229
C22	C23	1.517154
C22	C25	1.400500
C22	C26	1.394263
C23	H45	1.092122
C23	H46	1.090359
C24	C26	1.387915
C24	C27	1.383190
C25	C28	1.387582
C27	C28	1.381281
C27	H47	1.082093
C28	H48	1.080216
C29	H49	1.088471
C29	H51	1.087840
C29	H50	1.090814

Solvation input


CPCM Dielectric	-0.05027733Eh
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	-2161.10608020	Eh
Nuclear Repulsion	3362.26083575	Eh
Electronic Energy	-5523.36691595	Eh
One Electron Energy	-9655.33580337	Eh
Two Electron Energy	4131.96888742	Eh
Potential Energy	-4315.15511032	Eh
Kinetic Energy	2154.04903012	Eh
Virial Ratio	2.00327618
Dispersion correction	-0.031013108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.99093	-0.97345	4.01748
y	9.70978	-11.19375	-1.48397
z	-0.46771	2.40728	1.93957
μ [Debye]			11.95029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.1060802	Eh
Final Single Point Energy	-2161.13709331
CPCM Dielectric	-0.05027733	Eh
Nuclear Repulsion	3362.26083575	Eh
Dispersion correction	-0.031013108	Eh

Report data

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