tefuryltrione_CONF247_water

Title:	tefuryltrione_CONF247_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376414
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_CONF247_water
Cl	1.588724	-0.366304	-1.882970
S	-3.421980	-0.234121	0.513280
O	-2.506439	4.021623	0.832733
O	-1.277356	1.975559	-0.664819
O	2.249000	-0.402798	1.450845
O	4.485288	-3.956642	-0.644072
O	1.997405	-3.893421	-0.704132
O	-3.918941	0.556407	-0.609510
O	-4.262755	-1.348067	0.953358
C	-1.754655	4.296593	-0.341942
C	-2.391685	5.543156	-0.986967
C	-3.570198	5.876775	-0.065709
C	-3.806098	4.561142	0.655969
C	-1.783092	3.127825	-1.304622
C	3.254819	-2.168113	0.271387
C	5.720919	-1.213385	1.401804
C	4.599779	-0.217171	1.160747
C	5.782169	-2.222180	0.270206
C	3.268854	-0.897768	1.000536
C	4.451231	-2.809307	-0.035252
C	2.025653	-2.775250	-0.176935
C	-0.872076	-0.346577	-0.724341
C	-1.186645	0.877722	-1.542284
C	0.706871	-2.081162	-0.040711
C	-1.788295	-0.910680	0.176314
C	0.372022	-0.968343	-0.805232
C	-0.238973	-2.628326	0.804803
C	-1.484221	-2.039350	0.920687
C	-3.139840	0.819309	1.910405
H	-0.722950	4.479262	-0.028058
H	-1.681249	6.364763	-1.061451
H	-2.736260	5.322059	-1.999265
H	-4.450425	6.217925	-0.608896
H	-3.295826	6.654053	0.648994
H	-4.269761	4.672168	1.636874
H	-4.436337	3.889098	0.059870
H	-2.806790	2.951079	-1.665108
H	-1.175886	3.386906	-2.183661
H	6.674360	-0.693022	1.480140
H	5.560565	-1.730975	2.349928
H	4.790976	0.335737	0.233220
H	4.532177	0.515000	1.965294
H	6.490451	-3.024926	0.479359
H	6.125426	-1.733967	-0.650036
H	-2.115218	0.724485	-2.096337
H	-0.410619	1.050507	-2.291319
H	-0.002613	-3.504869	1.392711
H	-2.204223	-2.472798	1.599286
H	-4.095609	1.271358	2.176989
H	-2.420611	1.588756	1.651303
H	-2.770235	0.218132	2.738342
H	3.540354	-4.241700	-0.817522

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	1.733301
S2	C25	1.800057
S2	O8	1.460329
S2	C29	1.772365
S2	O9	1.463368
O3	C13	1.418252
O3	C10	1.421495
O4	C23	1.408339
O4	C14	1.411678
O5	C19	1.219785
O6	C20	1.299307
O6	H52	1.002119
O7	C21	1.236544
C10	C14	1.514457
C10	C11	1.541358
C10	H30	1.093758
C11	C12	1.532616
C11	H32	1.091954
C11	H31	1.088717
C12	C13	1.518999
C12	H34	1.090982
C12	H33	1.089144
C13	H35	1.090635
C13	H36	1.097351
C14	H38	1.099332
C14	H37	1.099612
C15	C20	1.391603
C15	C21	1.442379
C15	C19	1.464797
C16	H40	1.092040
C16	C17	1.519048
C16	H39	1.089020
C16	C18	1.517212
C17	C19	1.503410
C17	H42	1.089927
C17	H41	1.096617
C18	C20	1.486411
C18	H43	1.090784
C18	H44	1.096824
C21	C24	1.496496
C22	C26	1.393168
C22	C25	1.403157
C22	C23	1.505620
C23	H45	1.092110
C23	H46	1.092302
C24	C27	1.381631
C24	C26	1.391036
C25	C28	1.385802
C27	H47	1.081587
C27	C28	1.382376
C28	H48	1.080174
C29	H51	1.087888
C29	H49	1.090371
C29	H50	1.084653

Solvation input


CPCM Dielectric	-0.05945165Eh
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	-2161.10294121	Eh
Nuclear Repulsion	3327.91837834	Eh
Electronic Energy	-5489.02131954	Eh
One Electron Energy	-9587.90788959	Eh
Two Electron Energy	4098.88657004	Eh
Potential Energy	-4315.16451259	Eh
Kinetic Energy	2154.06157138	Eh
Virial Ratio	2.00326888
Dispersion correction	-0.030595574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.43579	7.17038	3.73459
y	30.27779	-28.98242	1.29538
z	7.44284	-7.32171	0.12113
μ [Debye]			10.05211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10294121	Eh
Final Single Point Energy	-2161.13353678
CPCM Dielectric	-0.05945165	Eh
Nuclear Repulsion	3327.91837834	Eh
Dispersion correction	-0.030595574	Eh

Report data

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