S_40_P_1_40_O_P_1_40_O_hess_orca

Title:	S_40_P_1_40_O_P_1_40_O_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487684
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16OP2S
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

38
S_40_P_1_40_O_P_1_40_O_hess_orca
O	0.349168	-1.778521	-1.857680
S	0.464236	-2.338340	-0.470405
P	-0.341679	-0.942512	1.083335
C	-0.385161	0.592283	0.119505
C	-0.993553	0.708890	-1.132385
C	-0.960749	1.918731	-1.806411
C	-0.326263	3.017313	-1.243891
C	0.278780	2.909007	-0.001233
C	0.251556	1.700547	0.675365
C	-2.055971	-1.574077	1.001020
C	-2.267661	-2.922593	1.291993
C	-3.550184	-3.441393	1.344521
C	-4.644462	-2.616337	1.126187
C	-4.444848	-1.270858	0.860418
C	-3.160245	-0.749671	0.799180
P	2.535669	-2.209751	0.271275
C	2.956789	-0.467209	-0.041749
C	3.429811	0.275120	1.039307
C	3.793068	1.603367	0.873384
C	3.671785	2.201188	-0.371381
C	3.186955	1.472132	-1.448794
C	2.834982	0.142271	-1.291942
H	-1.494479	-0.137568	-1.577744
H	-1.432390	2.001858	-2.776607
H	-0.306972	3.959983	-1.775573
H	0.776140	3.762015	0.440606
H	0.733150	1.615746	1.641059
H	-1.425789	-3.578992	1.479532
H	-3.695233	-4.491734	1.560168
H	-5.647179	-3.020307	1.168777
H	-5.292801	-0.619087	0.695936
H	-3.024720	0.303495	0.591056
H	3.009554	-2.765496	-0.940932
H	3.522685	-0.191007	2.012866
H	4.172276	2.168183	1.715013
H	3.953899	3.237640	-0.504341
H	3.078501	1.942612	-2.416746
H	2.451537	-0.417229	-2.132888

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	S2	1.500390
S2	P16	2.203964
S2	P3	2.238737
P3	C10	1.828783
P3	C4	1.812858
C4	C9	1.393785
C4	C5	1.396770
C5	C6	1.385317
C5	H23	1.079705
C6	C7	1.387762
C6	H24	1.081959
C7	H25	1.082444
C7	C8	1.386364
C8	C9	1.385244
C8	H26	1.081763
C9	H27	1.082446
C10	C15	1.392769
C10	C11	1.395698
C11	H28	1.083872
C11	C12	1.384477
C12	H29	1.082016
C12	C13	1.387743
C13	H30	1.081872
C13	C14	1.385927
C14	C15	1.387657
C14	H31	1.082074
C15	H32	1.082054
P16	C17	1.819829
P16	H33	1.415226
C17	C18	1.394089
C17	C22	1.396168
C18	H34	1.083382
C18	C19	1.386985
C19	H35	1.082199
C19	C20	1.386196
C20	C21	1.388309
C20	H36	1.082358
C21	H37	1.081686
C21	C22	1.384564
C22	H38	1.080398

Total SCF energy

	Value	Units
Total Energy	-1848.70535123	Eh
Nuclear Repulsion	2217.72100573	Eh
Electronic Energy	-4066.42635696	Eh
One Electron Energy	-6949.74297608	Eh
Two Electron Energy	2883.31661912	Eh
Potential Energy	-3689.78436370	Eh
Kinetic Energy	1841.07901247	Eh
Virial Ratio	2.00414232

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.83436	4.70077	-0.13359
y	12.38510	-11.46982	0.91528
z	-2.68272	3.01652	0.33380
μ [Debye]			2.49951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1848.70535123	Eh
Dispersion correction	-0.03564159	Eh
Final Single Point Energy	-1848.69000719	Eh
Nuclear Repulsion	2217.72100573	Eh
Zero point vibrational energy	0.29902234	Eh


Total enthalpy	-1848.37022734	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03013322	Eh
Rotational entropy	0.01645155	Eh
Translational entropy	0.02061413	Eh
Final entropy	0.0671989	Eh
Final Gibbs free energy	-1848.43742623	Eh

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