tefuryltrione_CONF467_octanol

Title:	tefuryltrione_CONF467_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376494
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_CONF467_octanol
Cl	1.689839	0.698023	-1.341197
S	-3.542154	-0.474718	0.133704
O	-2.122249	3.862758	1.632400
O	-1.793799	2.376122	-0.818585
O	1.482478	-2.790801	-1.450952
O	5.143335	-1.504238	1.194689
O	2.896204	-0.619192	1.738602
O	-3.935489	-0.264466	-1.257236
O	-4.079355	-1.649372	0.817970
C	-1.369620	4.322891	0.515078
C	-2.321369	5.196075	-0.323868
C	-3.701799	4.881401	0.249282
C	-3.361877	4.546191	1.690431
C	-0.773451	3.137796	-0.210927
C	3.241146	-2.071218	-0.070920
C	4.842393	-4.085529	-1.335561
C	3.637423	-3.554181	-2.092148
C	5.547566	-2.955467	-0.608087
C	2.675623	-2.803358	-1.206911
C	4.602992	-2.149155	0.209237
C	2.429523	-1.225646	0.768464
C	-0.867857	0.154044	-0.560949
C	-1.336011	1.239362	-1.510124
C	0.962261	-1.043555	0.532072
C	-1.747971	-0.582763	0.250505
C	0.487788	-0.117364	-0.389586
C	0.065916	-1.716854	1.336711
C	-1.291360	-1.500536	1.183061
C	-3.989611	0.950227	1.088355
H	-0.520373	4.922038	0.868139
H	-2.082956	6.251173	-0.176434
H	-2.246366	4.995009	-1.393110
H	-4.151497	4.021387	-0.252665
H	-4.399457	5.715649	0.169881
H	-3.273041	5.461790	2.292278
H	-4.094856	3.897906	2.177225
H	-0.067153	3.509007	-0.964867
H	-0.195351	2.537443	0.504518
H	4.528170	-4.846154	-0.616605
H	5.535880	-4.567907	-2.024073
H	3.095658	-4.353623	-2.599276
H	3.969719	-2.853723	-2.868375
H	6.012717	-2.271270	-1.328469
H	6.350674	-3.322646	0.033560
H	-2.162715	0.879917	-2.115753
H	-0.534320	1.503318	-2.203395
H	0.418386	-2.427838	2.072311
H	-1.982097	-2.054487	1.801935
H	-3.630333	0.832223	2.109255
H	-5.079032	1.004903	1.083537
H	-3.564936	1.838909	0.634724
H	4.415738	-0.987737	1.660481

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	1.736475
S2	C25	1.801224
S2	O8	1.460696
S2	C29	1.772581
S2	O9	1.461717
O3	C10	1.423580
O3	C13	1.416731
O4	C14	1.410853
O4	C23	1.407132
O5	C19	1.217912
O6	C20	1.295764
O6	H52	1.006545
O7	C21	1.235615
C10	C14	1.512267
C10	C11	1.540165
C10	H30	1.097656
C11	C12	1.527451
C11	H32	1.090565
C11	H31	1.091700
C12	C13	1.518164
C12	H33	1.092613
C12	H34	1.090413
C13	H35	1.099288
C13	H36	1.092932
C14	H38	1.098401
C14	H37	1.097761
C15	C20	1.392547
C15	C21	1.441627
C15	C19	1.465033
C16	H40	1.089799
C16	C17	1.518785
C16	H39	1.092787
C16	C18	1.517738
C17	H42	1.097083
C17	H41	1.090778
C17	C19	1.507461
C18	C20	1.486734
C18	H43	1.097015
C18	H44	1.091565
C21	C24	1.497296
C22	C25	1.405682
C22	C23	1.515921
C22	C26	1.393126
C23	H46	1.092248
C23	H45	1.086014
C24	C26	1.390111
C24	C27	1.379931
C25	C28	1.385807
C27	H47	1.082054
C27	C28	1.382968
C28	H48	1.080270
C29	H51	1.084383
C29	H49	1.088688
C29	H50	1.090803

Solvation input


CPCM Dielectric	-0.04779988Eh
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	-2161.10746307	Eh
Nuclear Repulsion	3352.63727593	Eh
Electronic Energy	-5513.74473900	Eh
One Electron Energy	-9636.31891836	Eh
Two Electron Energy	4122.57417936	Eh
Potential Energy	-4315.14452717	Eh
Kinetic Energy	2154.03706410	Eh
Virial Ratio	2.00328239
Dispersion correction	-0.031940581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.49447	9.00655	3.51208
y	16.27906	-15.37993	0.89913
z	1.70042	-1.47732	0.22310
μ [Debye]			9.23233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10746307	Eh
Final Single Point Energy	-2161.13940365
CPCM Dielectric	-0.04779988	Eh
Nuclear Repulsion	3352.63727593	Eh
Dispersion correction	-0.031940581	Eh

Report data

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