sulcotrione_CONF11_gas

Title:	sulcotrione_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376649
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_CONF11_gas
Cl	0.459607	0.866993	2.122507
S	-4.363236	-0.030896	-0.156057
O	4.259082	-1.697766	0.384800
O	1.074971	1.383635	-1.162488
O	1.869455	-2.296790	0.488157
O	-5.013238	-1.144319	-0.826140
O	-4.817343	0.441234	1.140810
C	2.567969	-0.186471	-0.249906
C	4.563205	1.849955	-0.302462
C	5.020242	0.402488	-0.349770
C	3.352623	2.042678	-1.197936
C	3.895981	-0.534007	-0.057671
C	2.214162	1.097779	-0.871790
C	1.561238	-1.160120	0.124464
C	0.101271	-0.847149	0.067681
C	-2.619828	-0.390397	-0.038996
C	-0.499287	0.043626	0.948404
C	-0.692252	-1.546660	-0.829867
C	-1.860566	0.276545	0.909848
C	-2.055066	-1.313777	-0.901759
C	-4.378738	1.363173	-1.276710
H	-0.236230	-2.273070	-1.488959
H	4.312864	2.120693	0.726105
H	5.375960	2.508079	-0.610561
H	5.831692	0.204790	0.352768
H	5.410762	0.158326	-1.344746
H	3.632160	1.866819	-2.243498
H	2.968843	3.062108	-1.150802
H	-2.320927	0.958251	1.612206
H	-2.669247	-1.855524	-1.607628
H	-5.420525	1.655109	-1.406102
H	-3.814846	2.188166	-0.847839
H	-3.954054	1.072855	-2.234546
H	3.417170	-2.235836	0.518294

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	1.725088
S2	O6	1.453005
S2	C16	1.783933
S2	C21	1.788724
S2	O7	1.452923
O3	H34	1.008046
O3	C12	1.296903
O4	C13	1.209948
O5	C14	1.232594
C8	C12	1.386128
C8	C14	1.449708
C8	C13	1.470108
C9	C10	1.518645
C9	H24	1.090240
C9	H23	1.092666
C9	C11	1.518066
C10	H25	1.091373
C10	C12	1.492082
C10	H26	1.096402
C11	C13	1.515024
C11	H27	1.096479
C11	H28	1.090296
C14	C15	1.494215
C15	C17	1.389181
C15	C18	1.387295
C16	C20	1.384177
C16	C19	1.386216
C17	C19	1.381600
C18	H22	1.081679
C18	C20	1.384437
C19	H29	1.081648
C20	H30	1.081184
C21	H33	1.087240
C21	H31	1.089628
C21	H32	1.087436

Total SCF energy

	Value	Units
Total Energy	-1775.94285731	Eh
Nuclear Repulsion	2007.77203973	Eh
Electronic Energy	-3783.71489704	Eh
One Electron Energy	-6428.92507687	Eh
Two Electron Energy	2645.21017983	Eh
Potential Energy	-3546.65779706	Eh
Kinetic Energy	1770.71493974	Eh
Virial Ratio	2.00295243
Dispersion correction	-0.018109853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.85301	-9.16512	2.68788
y	7.65527	-6.44246	1.21281
z	-12.38185	11.15746	-1.22439
μ [Debye]			8.11577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1775.94285731	Eh
Final Single Point Energy	-1775.96096717
Nuclear Repulsion	2007.77203973	Eh
Dispersion correction	-0.018109853	Eh

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