tefuryltrione_CONF88_octanol

Title:	tefuryltrione_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376439
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_CONF88_octanol
Cl	0.808812	-0.232889	2.166632
S	-3.837745	-0.954745	-0.809936
O	-0.316873	4.160261	-0.844196
O	-2.333469	1.648093	0.781471
O	1.720822	0.107028	-1.200989
O	4.564726	-2.950302	0.950501
O	2.116954	-3.330642	1.028005
O	-4.273083	-2.104254	-1.600581
O	-4.633706	-0.600212	0.360764
C	-1.497087	3.627735	-0.256129
C	-1.966244	4.671152	0.753835
C	-0.652673	5.318085	1.179763
C	0.134274	5.298972	-0.120627
C	-1.141125	2.289871	0.374703
C	3.040942	-1.469060	-0.061961
C	5.290355	-0.189272	-1.300197
C	4.032688	0.630984	-1.076186
C	5.542553	-1.100138	-0.113076
C	2.825921	-0.232114	-0.817445
C	4.331212	-1.874101	0.267093
C	1.942351	-2.283580	0.397670
C	-1.468597	-0.612655	0.708656
C	-2.118872	0.478843	1.532548
C	0.520790	-1.904436	0.122332
C	-2.125574	-1.268065	-0.345079
C	-0.137173	-0.969339	0.910738
C	-0.171475	-2.553628	-0.880118
C	-1.495897	-2.233477	-1.115579
C	-3.752702	0.441588	-1.903973
H	-2.239413	3.464356	-1.045938
H	-2.613711	5.404649	0.268127
H	-2.525905	4.235210	1.581565
H	-0.155691	4.722802	1.948669
H	-0.777789	6.326929	1.572477
H	-0.053795	6.207511	-0.704233
H	1.213305	5.221943	0.033483
H	-0.594916	1.682382	-0.358270
H	-0.474116	2.444283	1.234257
H	5.188288	-0.786640	-2.209443
H	6.147906	0.467131	-1.446946
H	3.820997	1.286039	-1.921598
H	4.162177	1.273838	-0.196901
H	5.830530	-0.508800	0.765034
H	6.363354	-1.794782	-0.300582
H	-1.507821	0.694325	2.411682
H	-3.086138	0.148898	1.901035
H	0.321737	-3.297184	-1.492154
H	-2.024451	-2.741943	-1.908857
H	-3.102666	0.204806	-2.743814
H	-3.382606	1.308929	-1.365826
H	-4.766444	0.627169	-2.261854
H	3.680381	-3.378731	1.163676

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	1.736236
S2	O9	1.459379
S2	C25	1.801608
S2	C29	1.775921
S2	O8	1.461509
O3	C10	1.422080
O3	C13	1.422585
O4	C14	1.413868
O4	C23	1.406170
O5	C19	1.217936
O6	C20	1.296065
O6	H52	1.005515
O7	C21	1.234564
C10	C11	1.526059
C10	C14	1.521361
C10	H30	1.096147
C11	H32	1.090139
C11	C12	1.524928
C11	H31	1.092311
C12	H34	1.089791
C12	C13	1.520087
C12	H33	1.092048
C13	H35	1.096088
C13	H36	1.092699
C14	H37	1.097559
C14	H38	1.098898
C15	C20	1.391809
C15	C21	1.442777
C15	C19	1.465273
C16	C17	1.518133
C16	H40	1.089860
C16	H39	1.092701
C16	C18	1.517411
C17	H41	1.090244
C17	C19	1.506045
C17	H42	1.096891
C18	H43	1.097127
C18	C20	1.486908
C18	H44	1.091514
C21	C24	1.496796
C22	C23	1.514273
C22	C25	1.404115
C22	C26	1.393108
C23	H45	1.092105
C23	H46	1.086393
C24	C27	1.380430
C24	C26	1.388851
C25	C28	1.386428
C27	H47	1.081999
C27	C28	1.382763
C28	H48	1.080369
C29	H50	1.085750
C29	H49	1.088093
C29	H51	1.090959

Solvation input


CPCM Dielectric	-0.04846834Eh
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	-2161.10581960	Eh
Nuclear Repulsion	3378.72432843	Eh
Electronic Energy	-5539.83014803	Eh
One Electron Energy	-9688.01864618	Eh
Two Electron Energy	4148.18849816	Eh
Potential Energy	-4315.16702703	Eh
Kinetic Energy	2154.06120743	Eh
Virial Ratio	2.00327039
Dispersion correction	-0.031534506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.89328	-3.65697	4.23631
y	30.61216	-28.75749	1.85467
z	-8.40676	8.03983	-0.36693
μ [Debye]			11.79152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.1058196	Eh
Final Single Point Energy	-2161.1373541
CPCM Dielectric	-0.04846834	Eh
Nuclear Repulsion	3378.72432843	Eh
Dispersion correction	-0.031534506	Eh

Report data

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