Temephos_CONF508_water

Title:	Temephos_CONF508_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392060
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF508_water
S	0.102828	-2.475098	1.277582
S	-5.436021	2.106806	1.546350
S	6.861936	-0.688110	0.182544
P	-5.988073	0.743513	0.317622
P	5.959213	0.549171	-0.969551
O	-4.848754	0.132132	-0.651805
O	4.500325	1.058097	-0.492381
O	-7.085386	1.146025	-0.762035
O	-6.590928	-0.593006	0.934063
O	6.666235	1.950105	-1.231437
O	5.635313	0.061534	-2.448408
C	-1.348002	-1.643554	0.696046
C	1.408297	-1.415289	0.724665
C	-3.695600	-0.450060	-0.154518
C	3.501803	0.190464	-0.093475
C	-2.450572	-2.425049	0.362657
C	1.544496	-1.078463	-0.619982
C	-1.435529	-0.257239	0.608665
C	2.337538	-0.955962	1.650142
C	-3.633366	-1.828765	-0.047022
C	2.584658	-0.263355	-1.030797
C	-2.605467	0.341355	0.170126
C	3.398921	-0.161145	1.240401
C	-7.099158	2.440987	-1.375786
C	-7.493198	-0.559019	2.047082
C	7.253881	2.697425	-0.159014
C	6.590946	-0.685455	-3.212269
H	-2.393793	-3.505025	0.412790
H	0.832677	-1.440296	-1.350395
H	-0.592453	0.367459	0.871878
H	2.236251	-1.208746	2.697243
H	-4.485994	-2.439535	-0.313186
H	2.677844	0.018959	-2.071147
H	-2.663926	1.417632	0.081471
H	4.117896	0.204440	1.961040
H	-6.228136	2.579300	-2.015834
H	-7.129494	3.230184	-0.625178
H	-8.000309	2.486587	-1.981023
H	-7.709157	-1.593115	2.301033
H	-7.037479	-0.064459	2.904244
H	-8.421390	-0.052220	1.784033
H	6.494924	3.026774	0.550456
H	8.008219	2.108159	0.361964
H	7.724706	3.567214	-0.608573
H	7.474416	-0.085264	-3.428096
H	6.885871	-1.594395	-2.688944
H	6.100814	-0.949928	-4.145135

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.770074
S1	C12	1.770468
S2	P4	1.916534
S3	P5	1.916532
P4	O8	1.591154
P4	O6	1.616052
P4	O9	1.590508
P5	O7	1.617112
P5	O10	1.590937
P5	O11	1.590509
O6	C14	1.384199
O7	C15	1.381651
O8	C24	1.433111
O9	C25	1.433198
O10	C26	1.433146
O11	C27	1.433426
C12	C18	1.391821
C12	C16	1.391957
C13	C17	1.392867
C13	C19	1.389596
C14	C20	1.384289
C14	C22	1.385684
C15	C23	1.383271
C15	C21	1.387688
C16	C20	1.386504
C16	H28	1.082629
C17	C21	1.383874
C17	H29	1.082180
C18	H30	1.081807
C18	C22	1.385419
C19	C23	1.387860
C19	H31	1.081933
C20	H32	1.082062
C21	H33	1.081995
C22	H34	1.081503
C23	H35	1.081618
C24	H37	1.089571
C24	H38	1.086492
C24	H36	1.089712
C25	H41	1.089762
C25	H40	1.089494
C25	H39	1.086501
C26	H42	1.089878
C26	H43	1.089807
C26	H44	1.086422
C27	H45	1.089647
C27	H47	1.086469
C27	H46	1.089505

Solvation input


CPCM Dielectric	-0.03395900Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72122952	Eh
Nuclear Repulsion	3238.78778805	Eh
Electronic Energy	-6189.50901758	Eh
One Electron Energy	-10509.50556424	Eh
Two Electron Energy	4319.99654667	Eh
Potential Energy	-5893.28471243	Eh
Kinetic Energy	2942.56348291	Eh
Virial Ratio	2.00277233
Dispersion correction	-0.022764717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.19413	1.69705	-0.49708
y	4.64156	-3.90854	0.73302
z	-4.76955	3.53482	-1.23473
μ [Debye]			3.86233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72122952	Eh
Final Single Point Energy	-2950.74399424
CPCM Dielectric	-0.033959	Eh
Nuclear Repulsion	3238.78778805	Eh
Dispersion correction	-0.022764717	Eh

Report data

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