MALAOXON_4

Title:	MALAOXON_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285593
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C10H20O7PS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
MALAOXON_4
S	0.746884	0.387503	1.085929
P	2.207037	-0.554038	0.034968
O	-1.105637	2.788962	0.733891
O	-2.959670	-1.864605	-0.109925
O	3.013880	0.502188	-0.739834
O	3.181797	-1.204426	1.046142
O	-0.141508	2.953766	-1.296258
O	1.633930	-1.603422	-0.929869
O	-0.829988	-2.039667	-0.695447
C	-0.407873	0.796388	-0.297018
C	-1.763126	0.129632	-0.109383
C	-0.528850	2.318079	-0.359470
C	-1.780242	-1.362401	-0.331781
C	-1.293585	4.227045	0.819919
C	-3.150393	-3.294014	-0.316754
C	-2.559488	4.648867	0.114310
C	-4.593333	-3.604498	-0.022371
C	4.063197	0.185952	-1.693045
C	2.904439	-2.429757	1.766265
H	0.045950	0.495909	-1.238019
H	-2.177840	0.339555	0.876754
H	-2.469679	0.560397	-0.824510
H	-1.337369	4.421258	1.888603
H	-0.413367	4.709572	0.398673
H	-2.875095	-3.520568	-1.346142
H	-2.465683	-3.819315	0.348335
H	-2.706291	5.720485	0.248256
H	-3.426906	4.134840	0.527831
H	-2.497863	4.449744	-0.954773
H	-4.765838	-4.670417	-0.168055
H	-5.256659	-3.057620	-0.690776
H	-4.847369	-3.355136	1.006820
H	4.337974	1.131703	-2.145918
H	3.679882	-0.500584	-2.444559
H	4.909466	-0.244075	-1.162804
H	3.822899	-2.680057	2.285371
H	2.637584	-3.215629	1.063223
H	2.102764	-2.259427	2.482136
H	0.632435	-1.789462	-0.872403

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	P2	2.030533
S1	C10	1.847483
P2	O6	1.547784
P2	O5	1.538482
P2	O8	1.536414
O3	C14	1.452862
O3	C12	1.322820
O4	C15	1.456833
O4	C13	1.300953
O5	C18	1.452475
O6	C19	1.448082
O7	C12	1.196538
O8	H39	1.020248
O9	C13	1.222262
C10	C12	1.527769
C10	C11	1.521999
C10	H20	1.087072
C11	C13	1.508614
C11	H22	1.093701
C11	H21	1.090193
C14	C16	1.509413
C14	H24	1.088607
C14	H23	1.087070
C15	C17	1.505037
C15	H26	1.089547
C15	H25	1.089383
C16	H27	1.089889
C16	H28	1.089788
C16	H29	1.089214
C17	H30	1.089571
C17	H32	1.089013
C17	H31	1.088964
C18	H34	1.087674
C18	H35	1.087313
C18	H33	1.083993
C19	H38	1.088194
C19	H37	1.087692
C19	H36	1.084292

Total SCF energy

	Value	Units
Total Energy	-1659.26228717	Eh
Nuclear Repulsion	1966.60165848	Eh
Electronic Energy	-3625.86394565	Eh
One Electron Energy	-6170.12037093	Eh
Two Electron Energy	2544.25642528	Eh
Potential Energy	-3313.37082346	Eh
Kinetic Energy	1654.10853630	Eh
Virial Ratio	2.00311573
Dispersion correction	-0.017358359	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.03481	15.40786	0.37305
y	-2.70576	1.22390	-1.48186
z	-0.66444	1.18126	0.51682
μ [Debye]			4.10024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.26228717	Eh
Final Single Point Energy	-1659.27965503
Nuclear Repulsion	1966.60165848	Eh
Zero point vibrational energy	0.31657483	Eh
Dispersion correction	-0.017358359	Eh


Total enthalpy	-1658.93822117	Eh
Final Gibbs free energy	-1659.01471034	Eh

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