tefuryltrione_CONF207_water

Title:	tefuryltrione_CONF207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376420
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_CONF207_water
Cl	1.875806	0.729965	-0.934842
S	-3.519802	-0.357841	-0.167338
O	-2.450654	3.861887	1.745168
O	-1.676458	2.421126	-0.663705
O	1.630080	-2.639680	-1.687210
O	4.970528	-1.968803	1.545868
O	2.647997	-1.235475	2.036557
O	-3.798263	0.240150	-1.470871
O	-4.179980	-1.628578	0.134471
C	-1.437128	4.285097	0.834696
C	-2.120247	5.240730	-0.154008
C	-3.602860	4.923584	0.008421
C	-3.667804	4.543538	1.475034
C	-0.774296	3.082618	0.200083
C	3.231482	-2.178309	-0.030617
C	5.234551	-2.736805	-1.985113
C	3.844360	-3.293831	-2.227131
C	5.605597	-2.888934	-0.521998
C	2.799104	-2.674724	-1.336835
C	4.559079	-2.321032	0.366431
C	2.313392	-1.557029	0.890635
C	-0.764797	0.174492	-0.550876
C	-1.086518	1.382201	-1.405841
C	0.891342	-1.265196	0.526046
C	-1.753877	-0.625953	0.043733
C	0.553781	-0.181986	-0.277437
C	-0.112447	-2.013033	1.109318
C	-1.436211	-1.702483	0.856976
C	-3.947601	0.787458	1.113077
H	-0.649238	4.806949	1.390293
H	-1.925302	6.273830	0.136766
H	-1.760220	5.117731	-1.175000
H	-3.903043	4.086816	-0.624121
H	-4.247494	5.769395	-0.226981
H	-3.753442	5.437688	2.104745
H	-4.499577	3.880102	1.719781
H	0.104292	3.431987	-0.356624
H	-0.411167	2.407896	0.986904
H	5.962276	-3.257155	-2.605670
H	5.270125	-1.682275	-2.265611
H	3.838094	-4.370911	-2.023550
H	3.532611	-3.169243	-3.264296
H	6.560917	-2.415312	-0.291018
H	5.711978	-3.949284	-0.264544
H	-1.782996	1.105144	-2.191367
H	-0.182558	1.735052	-1.904884
H	0.131426	-2.849578	1.750065
H	-2.208278	-2.306880	1.310244
H	-3.392409	1.709943	0.983512
H	-3.721126	0.342714	2.079646
H	-5.018620	0.975098	1.031903
H	4.181228	-1.620191	2.057367

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	1.735392
S2	O9	1.463454
S2	C25	1.798590
S2	O8	1.460935
S2	C29	1.770363
O3	C13	1.420941
O3	C10	1.426640
O4	C14	1.413364
O4	C23	1.406471
O5	C19	1.220905
O6	H52	1.003073
O6	C20	1.297855
O7	C21	1.236323
C10	H30	1.096261
C10	C14	1.512625
C10	C11	1.535390
C11	H31	1.090802
C11	H32	1.089575
C11	C12	1.524830
C12	H34	1.089203
C12	H33	1.091054
C12	C13	1.516445
C13	H35	1.096984
C13	H36	1.091739
C14	H37	1.097223
C14	H38	1.098271
C15	C21	1.441382
C15	C19	1.462732
C15	C20	1.393029
C16	C17	1.517064
C16	H39	1.088779
C16	C18	1.517077
C16	H40	1.091778
C17	C19	1.506148
C17	H42	1.090147
C17	H41	1.096169
C18	H43	1.091011
C18	H44	1.096331
C18	C20	1.485604
C21	C24	1.496769
C22	C25	1.404475
C22	C23	1.514276
C22	C26	1.393016
C23	H45	1.085769
C23	H46	1.091188
C24	C26	1.390279
C24	C27	1.380963
C25	C28	1.386071
C27	H47	1.081591
C27	C28	1.382920
C28	H48	1.080201
C29	H49	1.084437
C29	H51	1.090358
C29	H50	1.087816

Solvation input


CPCM Dielectric	-0.05967555Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2161.10364756	Eh
Nuclear Repulsion	3354.18728377	Eh
Electronic Energy	-5515.29093133	Eh
One Electron Energy	-9639.61137885	Eh
Two Electron Energy	4124.32044752	Eh
Potential Energy	-4315.17153871	Eh
Kinetic Energy	2154.06789115	Eh
Virial Ratio	2.00326626
Dispersion correction	-0.031964412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.75340	8.69556	3.94216
y	17.65329	-17.02690	0.62640
z	0.96812	-0.21033	0.75779
μ [Debye]			10.32709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10364756	Eh
Final Single Point Energy	-2161.13561197
CPCM Dielectric	-0.05967555	Eh
Nuclear Repulsion	3354.18728377	Eh
Dispersion correction	-0.031964412	Eh

Report data

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