Temephos_CONF10_octanol

Title:	Temephos_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392610
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_CONF10_octanol
S	-0.121345	-3.488347	-0.321174
S	-3.689151	1.621148	2.219814
S	4.400245	1.237175	-2.577601
P	-5.127729	1.146880	1.047918
P	5.312015	0.868246	-0.934359
O	-5.063168	-0.339030	0.413135
O	4.420698	0.256265	0.266504
O	-5.324411	2.009078	-0.275258
O	-6.602727	1.159771	1.647729
O	6.493178	-0.197950	-0.973075
O	6.002340	2.093876	-0.188089
C	-1.567875	-2.495564	-0.099681
C	1.191741	-2.312969	-0.159640
C	-3.888811	-1.034174	0.242482
C	3.365950	-0.607252	0.084325
C	-1.825863	-1.394174	-0.912473
C	1.110654	-1.187646	0.655169
C	-2.489253	-2.866900	0.871473
C	2.374733	-2.578279	-0.841482
C	-2.978995	-0.650945	-0.732533
C	2.189071	-0.325353	0.759761
C	-3.657108	-2.138575	1.041845
C	3.469080	-1.738369	-0.709704
C	-5.345605	3.440146	-0.214798
C	-6.878801	0.595215	2.933636
C	7.492638	-0.142230	-1.996767
C	5.360652	3.373639	-0.135362
H	-1.122982	-1.106014	-1.683439
H	0.205270	-0.964392	1.204233
H	-2.292534	-3.715331	1.513848
H	2.454640	-3.445085	-1.485518
H	-3.176695	0.207104	-1.362544
H	2.118218	0.558714	1.380607
H	-4.373387	-2.423441	1.801594
H	4.386015	-1.979211	-1.231217
H	-6.176835	3.798141	0.393477
H	-5.474886	3.791791	-1.235162
H	-4.408734	3.829542	0.183849
H	-7.953623	0.666671	3.079191
H	-6.584208	-0.453831	2.981722
H	-6.370516	1.150624	3.721629
H	8.177845	-0.963956	-1.806036
H	7.048409	-0.265818	-2.984583
H	8.044896	0.797353	-1.961323
H	5.991225	4.010920	0.479239
H	5.272142	3.807070	-1.131419
H	4.371673	3.307556	0.319725

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	1.769690
S1	C12	1.768368
S2	P4	1.915144
S3	P5	1.915118
P4	O9	1.592344
P4	O8	1.591497
P4	O6	1.617110
P5	O10	1.591672
P5	O11	1.592368
P5	O7	1.615871
O6	C14	1.375304
O7	C15	1.375261
O8	C24	1.432501
O9	C25	1.431257
O10	C26	1.431772
O11	C27	1.432598
C12	C16	1.392928
C12	C18	1.389233
C13	C17	1.391704
C13	C19	1.390959
C14	C20	1.387546
C14	C22	1.382884
C15	C23	1.385837
C15	C21	1.385902
C16	H28	1.082343
C16	C20	1.383648
C17	H29	1.082143
C17	C21	1.384728
C18	C22	1.386856
C18	H30	1.082210
C19	C23	1.385788
C19	H31	1.082830
C20	H32	1.082704
C21	H33	1.082610
C22	H34	1.082323
C23	H35	1.082012
C24	H38	1.090081
C24	H36	1.090460
C24	H37	1.086973
C25	H39	1.086984
C25	H41	1.089847
C25	H40	1.090685
C26	H44	1.090441
C26	H43	1.090135
C26	H42	1.086794
C27	H45	1.086961
C27	H47	1.090665
C27	H46	1.089874

Solvation input


CPCM Dielectric	-0.03142853Eh
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	-2950.73654292	Eh
Nuclear Repulsion	3297.36129163	Eh
Electronic Energy	-6248.09783455	Eh
One Electron Energy	-10626.57704854	Eh
Two Electron Energy	4378.47921399	Eh
Potential Energy	-5893.31223611	Eh
Kinetic Energy	2942.57569319	Eh
Virial Ratio	2.00277337
Dispersion correction	-0.023371386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00473	-0.37036	-0.37509
y	8.69078	-7.67490	1.01589
z	1.69640	-1.21763	0.47877
μ [Debye]			3.00959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73654292	Eh
Final Single Point Energy	-2950.75991431
CPCM Dielectric	-0.03142853	Eh
Nuclear Repulsion	3297.36129163	Eh
Dispersion correction	-0.023371386	Eh

Report data

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