S_40_P_1_40_O_P_1_40_O_sp_orca

Title:	S_40_P_1_40_O_P_1_40_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487686
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16OP2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

38
S_40_P_1_40_O_P_1_40_O_sp_orca
O	0.176378	-1.325015	-1.909857
S	0.291446	-1.884833	-0.522583
P	-0.514469	-0.489006	1.031157
C	-0.557951	1.045789	0.067328
C	-1.166343	1.162397	-1.184562
C	-1.133539	2.372237	-1.858589
C	-0.499054	3.470820	-1.296068
C	0.105990	3.362514	-0.053410
C	0.078766	2.154053	0.623187
C	-2.228762	-1.120570	0.948842
C	-2.440451	-2.469086	1.239815
C	-3.722974	-2.987887	1.292344
C	-4.817252	-2.162831	1.074009
C	-4.617638	-0.817351	0.808241
C	-3.333036	-0.296165	0.747003
P	2.362879	-1.756245	0.219097
C	2.783998	-0.013703	-0.093927
C	3.257021	0.728626	0.987129
C	3.620278	2.056874	0.821207
C	3.498994	2.654695	-0.423559
C	3.014164	1.925639	-1.500972
C	2.662192	0.595778	-1.344120
H	-1.667269	0.315938	-1.629922
H	-1.605180	2.455364	-2.828785
H	-0.479763	4.413490	-1.827750
H	0.603349	4.215522	0.388429
H	0.560360	2.069252	1.588882
H	-1.598580	-3.125486	1.427354
H	-3.868023	-4.038228	1.507990
H	-5.819969	-2.566801	1.116599
H	-5.465591	-0.165580	0.643758
H	-3.197510	0.757002	0.538879
H	2.836764	-2.311989	-0.993110
H	3.349895	0.262499	1.960688
H	3.999485	2.621689	1.662835
H	3.781109	3.691146	-0.556519
H	2.905711	2.396118	-2.468924
H	2.278747	0.036277	-2.185066

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	1.500389
S2	P16	2.203964
S2	P3	2.238736
P3	C10	1.828784
P3	C4	1.812858
C4	C9	1.393785
C4	C5	1.396770
C5	C6	1.385316
C5	H23	1.079706
C6	C7	1.387763
C6	H24	1.081959
C7	H25	1.082444
C7	C8	1.386365
C8	C9	1.385245
C8	H26	1.081763
C9	H27	1.082447
C10	C15	1.392768
C10	C11	1.395698
C11	H28	1.083872
C11	C12	1.384478
C12	H29	1.082016
C12	C13	1.387743
C13	H30	1.081872
C13	C14	1.385927
C14	C15	1.387655
C14	H31	1.082074
C15	H32	1.082055
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	1.082198
C19	C20	1.386197
C20	C21	1.388309
C20	H36	1.082358
C21	H37	1.081686
C21	C22	1.384564
C22	H38	1.080399

Total SCF energy

	Value	Units
Total Energy	-1848.59214232	Eh
Nuclear Repulsion	2217.72100632	Eh
Electronic Energy	-4066.31314864	Eh
One Electron Energy	-6950.16065952	Eh
Two Electron Energy	2883.84751088	Eh
Potential Energy	-3694.34899906	Eh
Kinetic Energy	1845.75685674	Eh
Virial Ratio	2.00153611
MP2 Energy	-1850.47994472	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.83436	4.76654	-0.06782
y	12.38510	-11.44432	0.94078
z	-2.68272	3.18057	0.49785
μ [Debye]			2.71093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1848.59214232	Eh
Dispersion correction	-0.04789426	Eh
Final Single Point Energy	-1850.52783899	Eh
Nuclear Repulsion	2217.72100632	Eh
MP2 Energy	-1850.47994472	Eh

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