MALAOXON_2

Title:	MALAOXON_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285595
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_2
S	-1.390227	-0.231789	-1.366165
P	-2.774851	0.063634	0.104627
O	1.666590	1.535061	-0.682867
O	3.349064	-1.926950	-0.635288
O	-4.142707	0.331131	-0.558131
O	-2.811522	-1.241710	0.945942
O	-0.102433	1.976964	0.589048
O	-2.464896	1.271519	0.982738
O	2.346613	-0.896661	1.093369
C	0.132325	-0.235003	-0.332637
C	1.182637	-1.116883	-0.988590
C	0.562341	1.208658	-0.091217
C	2.358956	-1.288048	-0.046227
C	2.205927	2.876283	-0.466731
C	4.540910	-2.180743	0.149437
C	2.985411	2.929365	0.823256
C	5.454939	-0.978624	0.154024
C	-4.916341	-0.652100	-1.288940
C	-3.435837	-1.319282	2.256234
H	-0.113318	-0.651613	0.643869
H	0.765701	-2.103888	-1.193155
H	1.531785	-0.709683	-1.936444
H	2.835820	3.035510	-1.337410
H	1.375460	3.578993	-0.481572
H	4.237412	-2.461769	1.156591
H	4.999725	-3.035471	-0.341192
H	3.430106	3.918862	0.926992
H	3.786709	2.192135	0.824688
H	2.341913	2.754132	1.683686
H	6.375424	-1.225648	0.682827
H	4.988687	-0.137202	0.664854
H	5.715417	-0.683950	-0.862137
H	-5.935538	-0.281738	-1.293776
H	-4.864291	-1.619196	-0.792599
H	-4.536410	-0.720033	-2.305659
H	-3.244141	-2.325352	2.611987
H	-4.506193	-1.147046	2.163614
H	-2.985534	-0.584373	2.918871
H	-1.499110	1.632023	0.902113

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	2.041491
S1	C10	1.840205
P2	O6	1.553409
P2	O5	1.543319
P2	O8	1.525168
O3	C14	1.461669
O3	C12	1.294587
O4	C15	1.449380
O4	C13	1.317385
O5	C18	1.448908
O6	C19	1.453496
O7	C12	1.222693
O8	H39	1.034024
O9	C13	1.204996
C10	C12	1.525567
C10	C11	1.520244
C10	H20	1.089710
C11	C13	1.516928
C11	H21	1.090808
C11	H22	1.089102
C14	C16	1.508138
C14	H24	1.087978
C14	H23	1.086370
C15	C17	1.510152
C15	H25	1.088782
C15	H26	1.087101
C16	H27	1.089779
C16	H28	1.088847
C16	H29	1.088640
C17	H30	1.089929
C17	H32	1.089617
C17	H31	1.089187
C18	H34	1.088273
C18	H35	1.087511
C18	H33	1.084414
C19	H37	1.088074
C19	H38	1.087176
C19	H36	1.084198

Total SCF energy

	Value	Units
Total Energy	-1659.25932405	Eh
Nuclear Repulsion	1980.97416957	Eh
Electronic Energy	-3640.23349363	Eh
One Electron Energy	-6198.79009348	Eh
Two Electron Energy	2558.55659985	Eh
Potential Energy	-3313.36375626	Eh
Kinetic Energy	1654.10443221	Eh
Virial Ratio	2.00311642
Dispersion correction	-0.018391063	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	17.26143	-18.88161	-1.62019
y	-0.66905	-0.01119	-0.68024
z	4.66870	-5.01196	-0.34327
μ [Debye]			4.55085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.25932405	Eh
Final Single Point Energy	-1659.27780528
Nuclear Repulsion	1980.97416957	Eh
Zero point vibrational energy	0.31653197	Eh
Dispersion correction	-0.018391063	Eh


Total enthalpy	-1658.93664713	Eh
Final Gibbs free energy	-1659.01229333	Eh

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