MALAOXON_3

Title:	MALAOXON_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285594
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_3
S	-1.326461	-0.048044	-1.333184
P	-2.817296	-0.057496	0.062450
O	1.560277	1.781203	-0.167354
O	3.472715	-1.510412	-0.447499
O	-4.155787	0.237031	-0.647616
O	-2.825642	-1.477652	0.692525
O	-0.332468	1.956709	0.977093
O	-2.635370	1.013155	1.132454
O	2.251685	-0.839160	1.311378
C	0.120173	-0.099661	-0.197162
C	1.274738	-0.818840	-0.876406
C	0.431562	1.319909	0.266343
C	2.384708	-1.047940	0.132375
C	1.973818	3.110562	0.273898
C	4.598329	-1.803060	0.417051
C	3.332730	3.374473	-0.314600
C	5.715773	-2.322935	-0.448736
C	-4.819388	-0.657483	-1.573854
C	-3.521567	-1.785136	1.931338
H	-0.160363	-0.659621	0.694796
H	0.943225	-1.791372	-1.242840
H	1.663732	-0.265389	-1.729818
H	1.219627	3.818591	-0.066948
H	1.980772	3.102605	1.362762
H	4.870410	-0.886101	0.939949
H	4.275167	-2.532125	1.159940
H	3.673284	4.359095	0.003958
H	3.301197	3.361086	-1.403180
H	4.056863	2.636620	0.028280
H	6.579991	-2.550464	0.174723
H	6.014967	-1.582783	-1.189906
H	5.419226	-3.234431	-0.966145
H	-5.857184	-0.343585	-1.595516
H	-4.739461	-1.686545	-1.228938
H	-4.372709	-0.545489	-2.559096
H	-3.290045	-2.822183	2.146612
H	-4.593023	-1.656261	1.792302
H	-3.157688	-1.136809	2.724569
H	-1.701766	1.462131	1.154387

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	2.042173
S1	C10	1.840098
P2	O6	1.553675
P2	O5	1.543534
P2	O8	1.524565
O3	C14	1.460450
O3	C12	1.294173
O4	C15	1.449171
O4	C13	1.316774
O5	C18	1.448599
O6	C19	1.453794
O7	C12	1.222465
O8	H39	1.036184
O9	C13	1.204713
C10	C12	1.525444
C10	C11	1.520398
C10	H20	1.089883
C11	C13	1.517287
C11	H21	1.090868
C11	H22	1.089007
C14	C16	1.504201
C14	H23	1.089167
C14	H24	1.088915
C15	C17	1.506167
C15	H25	1.090075
C15	H26	1.089887
C16	H27	1.089466
C16	H29	1.089203
C16	H28	1.089119
C17	H30	1.089653
C17	H31	1.089346
C17	H32	1.089255
C18	H34	1.088266
C18	H35	1.087551
C18	H33	1.084445
C19	H37	1.088098
C19	H38	1.087176
C19	H36	1.084164

Total SCF energy

	Value	Units
Total Energy	-1659.26060880	Eh
Nuclear Repulsion	1958.87184707	Eh
Electronic Energy	-3618.13245587	Eh
One Electron Energy	-6154.65259214	Eh
Two Electron Energy	2536.52013626	Eh
Potential Energy	-3313.36534065	Eh
Kinetic Energy	1654.10473185	Eh
Virial Ratio	2.00311702
Dispersion correction	-0.017178471	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.67833	-20.21770	-1.53937
y	-2.90005	2.24401	-0.65604
z	0.19397	-0.77853	-0.58456
μ [Debye]			4.50535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.2606088	Eh
Final Single Point Energy	-1659.27783712
Nuclear Repulsion	1958.87184707	Eh
Zero point vibrational energy	0.31611261	Eh
Dispersion correction	-0.017178471	Eh


Total enthalpy	-1658.93691777	Eh
Final Gibbs free energy	-1659.01313852	Eh

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