sulcotrione_CONF5_gas

Title:	sulcotrione_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376644
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClO5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
sulcotrione_CONF5_gas
Cl	0.470120	-0.946447	2.156371
S	-4.368842	-0.119596	-0.129878
O	1.224264	-1.532944	-1.094416
O	4.196338	1.735393	0.485762
O	1.778515	2.210000	0.510211
O	-4.802986	0.034480	-1.507731
O	-4.649187	-1.327872	0.626714
C	2.609719	0.134998	-0.192937
C	4.795216	-1.416196	-1.223677
C	3.509690	-2.142351	-0.861743
C	5.092825	-0.325520	-0.208318
C	2.333525	-1.198709	-0.750500
C	3.911288	0.554069	0.031835
C	1.544765	1.058561	0.132865
C	0.102601	0.676795	0.032852
C	-2.611937	0.179232	-0.072617
C	-0.493018	-0.184900	0.943863
C	-0.685572	1.292575	-0.928916
C	-1.851312	-0.441807	0.904209
C	-2.042462	1.034158	-1.002098
C	-5.022656	1.260368	0.803005
H	5.629201	-2.116391	-1.268503
H	4.704623	-0.976085	-2.219431
H	3.624437	-2.638454	0.109357
H	3.263550	-2.918650	-1.585782
H	5.939322	0.293309	-0.510664
H	5.368034	-0.771032	0.755034
H	-2.303509	-1.123816	1.611537
H	-2.645150	1.487621	-1.777110
H	-6.106698	1.151599	0.812064
H	-4.641714	1.230952	1.821326
H	-4.751635	2.197361	0.322610
H	3.320153	2.220093	0.608572
H	-0.228729	1.968998	-1.638785

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	C17	1.725620
S2	C16	1.783057
S2	O6	1.452825
S2	O7	1.452913
S2	C21	1.789426
O3	C12	1.208491
O4	H33	1.008819
O4	C13	1.297239
O5	C14	1.234034
C8	C14	1.446804
C8	C13	1.385722
C8	C12	1.471711
C9	C11	1.519572
C9	C10	1.520156
C9	H22	1.089869
C9	H23	1.092443
C10	H24	1.096504
C10	C12	1.512018
C10	H25	1.089705
C11	C13	1.492441
C11	H26	1.091293
C11	H27	1.096480
C14	C15	1.495187
C15	C18	1.387588
C15	C17	1.388244
C16	C19	1.385074
C16	C20	1.385329
C17	C19	1.382945
C18	H34	1.081743
C18	C20	1.383216
C19	H28	1.081634
C20	H29	1.081437
C21	H32	1.087285
C21	H31	1.087640
C21	H30	1.089523

Total SCF energy

	Value	Units
Total Energy	-1775.94190464	Eh
Nuclear Repulsion	2002.28564948	Eh
Electronic Energy	-3778.22755412	Eh
One Electron Energy	-6418.03724801	Eh
Two Electron Energy	2639.80969389	Eh
Potential Energy	-3546.65897557	Eh
Kinetic Energy	1770.71707093	Eh
Virial Ratio	2.00295069
Dispersion correction	-0.018006433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.39912	-8.16370	2.23543
y	1.74964	-0.85451	0.89512
z	-6.50727	6.88473	0.37745
μ [Debye]			6.19534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1775.94190464	Eh
Final Single Point Energy	-1775.95991107
Nuclear Repulsion	2002.28564948	Eh
Dispersion correction	-0.018006433	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License