sulcotrione_CONF13_gas

Title:	sulcotrione_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376647
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_CONF13_gas
Cl	0.524071	1.029508	1.990645
S	-4.356409	0.106141	-0.136683
O	4.216702	-1.766020	0.408781
O	1.189990	1.391404	-1.276194
O	1.802964	-2.287046	0.431788
O	-4.561065	1.454895	0.363293
O	-4.850253	-0.307954	-1.438524
C	2.596902	-0.198132	-0.271262
C	4.637769	1.781401	-0.220799
C	5.063312	0.323715	-0.268144
C	3.476017	2.017221	-1.169038
C	3.904830	-0.586600	-0.033788
C	2.304139	1.091599	-0.915016
C	1.547563	-1.134872	0.072985
C	0.102363	-0.762148	0.008854
C	-2.609003	-0.242627	-0.078307
C	-0.462924	0.181949	0.857458
C	-0.718555	-1.458753	-0.867073
C	-1.817168	0.454566	0.819664
C	-2.075181	-1.193738	-0.931171
C	-5.020572	-1.030459	1.075820
H	-0.285789	-2.203359	-1.521454
H	4.344247	2.042111	0.799138
H	5.479425	2.424610	-0.479113
H	5.838350	0.098419	0.466637
H	5.491000	0.082391	-1.248357
H	3.800285	1.856200	-2.203782
H	3.110932	3.043434	-1.119909
H	-2.242335	1.209442	1.467172
H	-2.703476	-1.712739	-1.641726
H	-6.099428	-0.878629	1.095173
H	-4.799093	-2.053901	0.782922
H	-4.601320	-0.816046	2.055895
H	3.355313	-2.279658	0.502160

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	1.725291
S2	C16	1.782828
S2	O6	1.452927
S2	O7	1.452634
S2	C21	1.789731
O3	H34	1.007241
O3	C12	1.297753
O4	C13	1.208992
O5	C14	1.233481
C8	C12	1.384910
C8	C14	1.448137
C8	C13	1.470896
C9	C10	1.519269
C9	H24	1.090334
C9	H23	1.092884
C9	C11	1.518037
C10	C12	1.491870
C10	H26	1.096345
C10	H25	1.091488
C11	C13	1.514794
C11	H27	1.096254
C11	H28	1.090327
C14	C15	1.493867
C15	C17	1.389603
C15	C18	1.387953
C16	C19	1.385436
C16	C20	1.384541
C17	C19	1.381928
C18	H22	1.081637
C18	C20	1.383754
C19	H29	1.081606
C20	H30	1.081205
C21	H32	1.087325
C21	H33	1.087333
C21	H31	1.089659

Total SCF energy

	Value	Units
Total Energy	-1775.94209893	Eh
Nuclear Repulsion	2006.45199246	Eh
Electronic Energy	-3782.39409139	Eh
One Electron Energy	-6426.39304449	Eh
Two Electron Energy	2643.99895310	Eh
Potential Energy	-3546.66329649	Eh
Kinetic Energy	1770.72119755	Eh
Virial Ratio	2.00294846
Dispersion correction	-0.018071507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.89032	-7.73678	2.15354
y	-0.89042	0.14464	-0.74578
z	-4.26453	4.88876	0.62423
μ [Debye]			6.00618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1775.94209893	Eh
Final Single Point Energy	-1775.96017044
Nuclear Repulsion	2006.45199246	Eh
Dispersion correction	-0.018071507	Eh

Report data

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