Temephos_CONF525_octanol

Title:	Temephos_CONF525_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392405
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_CONF525_octanol
S	-0.021930	-3.664486	0.333559
S	-3.430463	2.307052	-0.157827
S	5.218823	0.889831	1.895469
P	-4.941325	1.184915	0.198383
P	5.064874	1.217293	0.019556
O	-4.856992	-0.331619	-0.360220
O	4.468363	-0.006162	-0.866639
O	-6.345011	1.632618	-0.402642
O	-5.309993	0.920880	1.723019
O	4.170533	2.482917	-0.324210
O	6.392091	1.506464	-0.810092
C	-1.456067	-2.650207	0.111917
C	1.289411	-2.520461	0.001113
C	-3.722970	-1.097270	-0.191752
C	3.413907	-0.811814	-0.520571
C	-1.672167	-1.954688	-1.075499
C	1.210531	-1.175195	0.346780
C	-2.395848	-2.581012	1.132220
C	2.450181	-3.004913	-0.593268
C	-2.796030	-1.161492	-1.222133
C	2.260493	-0.315545	0.070449
C	-3.540281	-1.810781	0.979753
C	3.518836	-2.156643	-0.837456
C	-6.449702	2.150484	-1.733631
C	-5.191569	1.955551	2.706255
C	3.861000	2.876685	-1.669659
C	7.535901	0.653313	-0.687856
H	-0.954792	-2.014896	-1.883913
H	0.322882	-0.777208	0.820571
H	-2.234855	-3.116648	2.058781
H	2.527935	-4.046887	-0.877556
H	-2.959724	-0.608860	-2.138052
H	2.157939	0.733541	0.315300
H	-4.273694	-1.765323	1.773992
H	4.420898	-2.537167	-1.299590
H	-7.491918	2.423424	-1.879020
H	-6.170951	1.398695	-2.473585
H	-5.824664	3.034858	-1.861727
H	-5.481499	1.512116	3.655976
H	-4.164597	2.315400	2.775563
H	-5.855901	2.791526	2.484079
H	3.464008	2.046092	-2.253358
H	3.099705	3.649378	-1.595992
H	4.739608	3.287087	-2.166782
H	7.312792	-0.360581	-1.023256
H	8.310013	1.075991	-1.323621
H	7.893474	0.624138	0.341918

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	1.771702
S1	C12	1.770490
S2	P4	1.915406
S3	P5	1.910492
P4	O9	1.590643
P4	O8	1.591227
P4	O6	1.618340
P5	O11	1.591679
P5	O10	1.587396
P5	O7	1.624195
O6	C14	1.378626
O7	C15	1.371392
O8	C24	1.432019
O9	C25	1.432243
O10	C26	1.435652
O11	C27	1.432170
C12	C18	1.388882
C12	C16	1.392983
C13	C19	1.391176
C13	C17	1.391204
C14	C22	1.383798
C14	C20	1.387454
C15	C21	1.387787
C15	C23	1.385637
C16	C20	1.383376
C16	H28	1.082490
C17	H29	1.082032
C17	C21	1.384838
C18	H30	1.082285
C18	C22	1.387886
C19	C23	1.386078
C19	H31	1.082855
C20	H32	1.082176
C21	H33	1.082151
C22	H34	1.082024
C23	H35	1.082627
C24	H36	1.087129
C24	H38	1.090504
C24	H37	1.091064
C25	H40	1.090397
C25	H41	1.090666
C25	H39	1.087504
C26	H44	1.089731
C26	H43	1.087222
C26	H42	1.090042
C27	H47	1.090479
C27	H46	1.087246
C27	H45	1.090987

Solvation input


CPCM Dielectric	-0.03230442Eh
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	-2950.73626596	Eh
Nuclear Repulsion	3327.98542514	Eh
Electronic Energy	-6278.72169111	Eh
One Electron Energy	-10687.46281742	Eh
Two Electron Energy	4408.74112632	Eh
Potential Energy	-5893.28671222	Eh
Kinetic Energy	2942.55044625	Eh
Virial Ratio	2.00278188
Dispersion correction	-0.023836910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83394	1.03979	-0.79415
y	6.84287	-6.33606	0.50681
z	-6.83994	4.91953	-1.92041
μ [Debye]			5.43702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73626596	Eh
Final Single Point Energy	-2950.76010287
CPCM Dielectric	-0.03230442	Eh
Nuclear Repulsion	3327.98542514	Eh
Dispersion correction	-0.023836910	Eh

Report data

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