Temephos_CONF383_octanol

Title:	Temephos_CONF383_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392468
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_CONF383_octanol
S	-0.172262	-4.036316	-0.307375
S	-2.468120	2.272552	-0.485074
S	4.222107	0.811507	1.980619
P	-4.152232	1.559229	0.089167
P	4.271280	1.033766	0.076351
O	-4.091964	0.212246	0.985257
O	4.396860	-0.323788	-0.802960
O	-5.181310	1.109062	-1.038608
O	-5.061457	2.488018	1.007871
O	3.043347	1.819024	-0.569419
O	5.535526	1.749662	-0.563997
C	-1.355715	-2.776388	0.104757
C	1.252490	-3.000350	-0.527130
C	-3.190429	-0.789988	0.689180
C	3.370900	-1.243134	-0.735753
C	-2.585986	-2.752328	-0.539494
C	2.355390	-3.141403	0.304693
C	-1.063319	-1.814420	1.069336
C	1.244892	-2.013217	-1.508531
C	-3.511870	-1.760028	-0.243986
C	3.423650	-2.260879	0.200948
C	-1.972421	-0.811416	1.351945
C	2.299679	-1.124765	-1.609753
C	-5.323766	1.864940	-2.247447
C	-4.484493	3.320601	2.019748
C	1.764785	2.004139	0.044442
C	6.114032	2.901959	0.058385
H	-2.823016	-3.491330	-1.293918
H	2.373125	-3.913729	1.062691
H	-0.114709	-1.830005	1.590622
H	0.400690	-1.916412	-2.178884
H	-4.466753	-1.740145	-0.752944
H	4.274860	-2.353610	0.862183
H	-1.738182	-0.053955	2.088565
H	2.288168	-0.344968	-2.360282
H	-5.663931	2.880544	-2.044095
H	-6.071695	1.351799	-2.846217
H	-4.384469	1.900633	-2.799178
H	-4.000376	2.724799	2.794000
H	-3.761977	4.015371	1.591618
H	-5.303034	3.882702	2.461564
H	1.818911	1.907134	1.128474
H	1.426507	3.006768	-0.207013
H	1.059017	1.273033	-0.347018
H	5.428813	3.749429	0.034634
H	6.397199	2.692673	1.090129
H	7.005325	3.147048	-0.513184

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	C12	1.777029
S1	C13	1.775228
S2	P4	1.916981
S3	P5	1.917825
P4	O8	1.591706
P4	O9	1.591652
P4	O6	1.618942
P5	O10	1.594198
P5	O11	1.587725
P5	O7	1.622317
O6	C14	1.380181
O7	C15	1.379242
O8	C24	1.432807
O9	C25	1.431774
O10	C26	1.430319
O11	C27	1.431718
C12	C18	1.393302
C12	C16	1.388958
C13	C17	1.388601
C13	C19	1.391990
C14	C22	1.386817
C14	C20	1.383872
C15	C21	1.384195
C15	C23	1.387588
C16	H28	1.082341
C16	C20	1.388973
C17	H29	1.082295
C17	C21	1.388260
C18	H30	1.082517
C18	C22	1.382878
C19	H31	1.082322
C19	C23	1.382812
C20	H32	1.082236
C21	H33	1.081845
C22	H34	1.082231
C23	H35	1.082363
C24	H38	1.089936
C24	H36	1.090191
C24	H37	1.086847
C25	H40	1.089968
C25	H39	1.090328
C25	H41	1.086816
C26	H42	1.089709
C26	H43	1.087624
C26	H44	1.088974
C27	H45	1.090089
C27	H46	1.090174
C27	H47	1.086813

Solvation input


CPCM Dielectric	-0.02874998Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73223819	Eh
Nuclear Repulsion	3457.73646901	Eh
Electronic Energy	-6408.46870721	Eh
One Electron Energy	-10946.73154490	Eh
Two Electron Energy	4538.26283769	Eh
Potential Energy	-5893.30482442	Eh
Kinetic Energy	2942.57258622	Eh
Virial Ratio	2.00277297
Dispersion correction	-0.025831779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.91285	4.56343	-1.34942
y	12.97588	-11.20104	1.77484
z	-1.08774	0.70423	-0.38352
μ [Debye]			5.75035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73223819	Eh
Final Single Point Energy	-2950.75806997
CPCM Dielectric	-0.02874998	Eh
Nuclear Repulsion	3457.73646901	Eh
Dispersion correction	-0.025831779	Eh

Report data

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