Temephos_CONF341_octanol

Title:	Temephos_CONF341_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392480
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_CONF341_octanol
S	0.070887	-2.757643	0.680400
S	-5.243695	1.594474	1.967803
S	6.706591	-0.805949	0.539216
P	-5.960622	0.799683	0.379146
P	6.101079	0.526005	-0.687845
O	-4.888863	0.179251	-0.659226
O	4.525531	0.914813	-0.567367
O	-6.801836	1.736650	-0.594721
O	-6.942636	-0.442303	0.549430
O	6.736268	1.982644	-0.612248
O	6.340104	0.133140	-2.207181
C	-1.373856	-1.809424	0.294139
C	1.388664	-1.642761	0.291589
C	-3.740325	-0.483426	-0.294000
C	3.520627	0.025921	-0.287436
C	-1.400246	-0.828053	-0.691727
C	1.565357	-0.461456	1.007747
C	-2.544665	-2.120705	0.978183
C	2.292525	-1.983186	-0.706496
C	-2.577142	-0.153538	-0.971604
C	2.626317	0.376265	0.715181
C	-3.731685	-1.471287	0.678819
C	3.366461	-1.154083	-0.997407
C	-6.379848	3.074057	-0.881578
C	-7.978451	-0.430890	1.537347
C	6.822052	2.690921	0.628937
C	5.937196	0.968093	-3.302401
H	-0.505158	-0.574833	-1.244618
H	0.875002	-0.192518	1.796852
H	-2.542458	-2.874687	1.755548
H	2.160412	-2.896061	-1.272436
H	-2.593260	0.617823	-1.731225
H	2.766813	1.296422	1.268011
H	-4.632553	-1.750890	1.208926
H	4.053430	-1.426121	-1.788607
H	-5.391159	3.089914	-1.341782
H	-6.369990	3.683602	0.021976
H	-7.103680	3.483526	-1.581910
H	-7.564541	-0.315529	2.539197
H	-8.698767	0.365634	1.347634
H	-8.484191	-1.390521	1.467067
H	7.369825	2.112430	1.373252
H	7.360889	3.612683	0.425053
H	5.831107	2.933662	1.014015
H	6.574950	1.848278	-3.375413
H	6.051853	0.370117	-4.202817
H	4.895340	1.276353	-3.215117

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	1.769371
S1	C12	1.770762
S2	P4	1.915596
S3	P5	1.909561
P4	O6	1.616113
P4	O8	1.591843
P4	O9	1.592444
P5	O7	1.627279
P5	O10	1.590905
P5	O11	1.587406
O6	C14	1.375380
O7	C15	1.370519
O8	C24	1.431439
O9	C25	1.431441
O10	C26	1.431627
O11	C27	1.434917
C12	C16	1.391301
C12	C18	1.391260
C13	C19	1.388894
C13	C17	1.392690
C14	C22	1.386478
C14	C20	1.385990
C15	C21	1.388442
C15	C23	1.385726
C16	H28	1.082124
C16	C20	1.385058
C17	C21	1.383115
C17	H29	1.082407
C18	C22	1.385777
C18	H30	1.082954
C19	C23	1.387580
C19	H31	1.082166
C20	H32	1.082720
C21	H33	1.082612
C22	H34	1.082014
C23	H35	1.082556
C24	H36	1.090663
C24	H38	1.087227
C24	H37	1.089978
C25	H39	1.090107
C25	H41	1.087016
C25	H40	1.090549
C26	H43	1.086995
C26	H42	1.090281
C26	H44	1.090495
C27	H47	1.090003
C27	H45	1.089397
C27	H46	1.086955

Solvation input


CPCM Dielectric	-0.03378921Eh
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	-2950.73649744	Eh
Nuclear Repulsion	3243.87405656	Eh
Electronic Energy	-6194.61055400	Eh
One Electron Energy	-10518.97927650	Eh
Two Electron Energy	4324.36872250	Eh
Potential Energy	-5893.28657127	Eh
Kinetic Energy	2942.55007383	Eh
Virial Ratio	2.00278208
Dispersion correction	-0.023444116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.92818	4.68818	-1.24000
y	11.44382	-9.18047	2.26335
z	-4.98222	3.48291	-1.49932
μ [Debye]			7.58645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73649744	Eh
Final Single Point Energy	-2950.75994155
CPCM Dielectric	-0.03378921	Eh
Nuclear Repulsion	3243.87405656	Eh
Dispersion correction	-0.023444116	Eh

Report data

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