tefuryltrione_CONF242_water

Title:	tefuryltrione_CONF242_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376417
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_CONF242_water
Cl	0.675058	-0.477549	2.062856
S	-4.025832	-1.244805	-0.718097
O	-1.347556	4.518245	-0.265157
O	-1.497195	1.444755	1.598414
O	1.526216	0.349048	-1.229556
O	4.560922	-2.759990	0.524403
O	2.157876	-3.403798	0.284761
O	-4.422207	-2.258228	-1.695691
O	-4.687237	-1.272222	0.587132
C	-0.942415	3.573622	0.721685
C	0.571667	3.427678	0.573659
C	0.799066	3.804544	-0.885634
C	-0.240981	4.890879	-1.079980
C	-1.709061	2.281981	0.481985
C	2.915737	-1.234547	-0.194143
C	4.795252	0.840304	0.285580
C	3.718239	1.113917	-0.746154
C	5.327736	-0.571117	0.116129
C	2.616903	0.086700	-0.743612
C	4.222885	-1.563442	0.149461
C	1.891230	-2.235489	-0.015844
C	-1.579056	-0.762468	0.581362
C	-2.196448	0.227550	1.554271
C	0.443277	-1.900327	-0.181962
C	-2.254477	-1.393417	-0.472984
C	-0.227698	-1.076557	0.712976
C	-0.258949	-2.492725	-1.215505
C	-1.611106	-2.247336	-1.356833
C	-4.258109	0.339171	-1.476695
H	-1.212711	3.956208	1.712181
H	1.085356	4.130528	1.232140
H	0.923263	2.426955	0.824529
H	0.605180	2.956868	-1.544357
H	1.810561	4.156924	-1.084661
H	0.150148	5.864667	-0.763484
H	-0.579735	4.986643	-2.113481
H	-2.777700	2.510691	0.373301
H	-1.374466	1.803890	-0.449989
H	5.608495	1.556965	0.180275
H	4.389183	0.961128	1.292335
H	4.155590	1.109192	-1.751256
H	3.268851	2.098920	-0.608456
H	6.059202	-0.828601	0.883454
H	5.836225	-0.672889	-0.850051
H	-2.161302	-0.200119	2.558940
H	-3.248388	0.406948	1.333045
H	0.246204	-3.145045	-1.914893
H	-2.149635	-2.725559	-2.161582
H	-3.960669	1.135279	-0.800077
H	-5.319480	0.433662	-1.707682
H	-3.674718	0.383657	-2.394124
H	3.743517	-3.337222	0.493941

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	1.730883
S2	O9	1.463500
S2	C25	1.794398
S2	C29	1.771554
S2	O8	1.462816
O3	C10	1.424889
O3	C13	1.423833
O4	C14	1.411470
O4	C23	1.404454
O5	C19	1.222525
O6	C20	1.298683
O6	H52	1.001137
O7	C21	1.235479
C10	H30	1.095680
C10	C14	1.521032
C10	C11	1.528285
C11	H31	1.091546
C11	H32	1.089955
C11	C12	1.524229
C12	H34	1.089452
C12	H33	1.090900
C12	C13	1.516441
C13	H36	1.091810
C13	H35	1.096091
C14	H37	1.098230
C14	H38	1.099591
C15	C20	1.390997
C15	C19	1.461818
C15	C21	1.443361
C16	H39	1.089062
C16	H40	1.092266
C16	C17	1.516343
C16	C18	1.518013
C17	H42	1.091394
C17	H41	1.096142
C17	C19	1.506029
C18	C20	1.485435
C18	H44	1.096550
C18	H43	1.090930
C21	C24	1.495492
C22	C26	1.393608
C22	C23	1.519164
C22	C25	1.402118
C23	H46	1.089818
C23	H45	1.092472
C24	C26	1.389143
C24	C27	1.382848
C25	C28	1.387189
C27	H47	1.081594
C27	C28	1.381491
C28	H48	1.079968
C29	H51	1.088118
C29	H49	1.086310
C29	H50	1.090317

Solvation input


CPCM Dielectric	-0.06084590Eh
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	-2161.10219007	Eh
Nuclear Repulsion	3435.99275133	Eh
Electronic Energy	-5597.09494139	Eh
One Electron Energy	-9802.05933514	Eh
Two Electron Energy	4204.96439375	Eh
Potential Energy	-4315.15055349	Eh
Kinetic Energy	2154.04836342	Eh
Virial Ratio	2.00327468
Dispersion correction	-0.034009867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.26435	-6.01150	4.25285
y	29.63245	-27.61778	2.01467
z	-9.62260	8.44932	-1.17328
μ [Debye]			12.32764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10219007	Eh
Final Single Point Energy	-2161.13619993
CPCM Dielectric	-0.0608459	Eh
Nuclear Repulsion	3435.99275133	Eh
Dispersion correction	-0.034009867	Eh

Report data

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