Temephos_CONF133_octanol

Title:	Temephos_CONF133_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392581
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_CONF133_octanol
S	-0.182630	-3.190413	-0.394274
S	-4.008055	2.441466	0.667234
S	5.882656	-0.496557	-2.046430
P	-5.445262	1.174294	0.667232
P	5.656083	0.620259	-0.507875
O	-5.093761	-0.310648	1.203694
O	4.138927	0.822545	0.013560
O	-6.106990	0.823074	-0.737200
O	-6.717826	1.509639	1.561545
O	6.359647	0.167325	0.847081
O	6.135403	2.133038	-0.625003
C	-1.622196	-2.275117	0.079032
C	1.091474	-1.968613	-0.257836
C	-3.935649	-0.953170	0.817188
C	3.160248	-0.137347	-0.089271
C	-2.781710	-2.425792	-0.671838
C	0.962940	-0.712984	-0.846303
C	-1.632918	-1.466694	1.213116
C	2.266567	-2.299490	0.405695
C	-3.946737	-1.769483	-0.300055
C	1.993225	0.205772	-0.755881
C	-2.785098	-0.791186	1.574564
C	3.309573	-1.388284	0.485280
C	-6.438939	1.856341	-1.671788
C	-6.578940	2.122011	2.848154
C	7.736745	-0.226713	0.854966
C	5.902164	2.899367	-1.811055
H	-2.781839	-3.046566	-1.558632
H	0.058319	-0.444078	-1.376258
H	-0.739984	-1.351210	1.813714
H	2.375775	-3.268774	0.874661
H	-4.849767	-1.892088	-0.883803
H	1.894164	1.184495	-1.207746
H	-2.793130	-0.157463	2.451460
H	4.212734	-1.654876	1.019135
H	-7.191468	2.531472	-1.263821
H	-6.844182	1.360938	-2.550234
H	-5.554582	2.426692	-1.956243
H	-6.006488	1.491291	3.529211
H	-6.099472	3.097425	2.767203
H	-7.584819	2.246721	3.241043
H	7.952746	-0.583791	1.858576
H	7.920599	-1.030036	0.141304
H	8.387855	0.617756	0.627172
H	6.337600	3.879916	-1.636045
H	6.383123	2.441175	-2.675101
H	4.835288	3.012817	-2.007376

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	1.770523
S1	C12	1.770349
S2	P4	1.916061
S3	P5	1.914619
P4	O8	1.591750
P4	O9	1.591123
P4	O6	1.617528
P5	O11	1.591216
P5	O7	1.616965
P5	O10	1.592500
O6	C14	1.379654
O7	C15	1.374692
O8	C24	1.432231
O9	C25	1.431660
O10	C26	1.432385
O11	C27	1.431216
C12	C16	1.389598
C12	C18	1.392770
C13	C19	1.389459
C13	C17	1.392630
C14	C22	1.386948
C14	C20	1.383735
C15	C21	1.387098
C15	C23	1.384648
C16	H28	1.082480
C16	C20	1.387895
C17	H29	1.082359
C17	C21	1.383393
C18	C22	1.383645
C18	H30	1.082306
C19	C23	1.387260
C19	H31	1.082297
C20	H32	1.082246
C21	H33	1.082540
C22	H34	1.081950
C23	H35	1.082484
C24	H38	1.090093
C24	H36	1.090201
C24	H37	1.086882
C25	H40	1.089897
C25	H39	1.090572
C25	H41	1.087063
C26	H42	1.086920
C26	H43	1.090158
C26	H44	1.090395
C27	H45	1.087065
C27	H46	1.089879
C27	H47	1.090705

Solvation input


CPCM Dielectric	-0.03082080Eh
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	-2950.73687160	Eh
Nuclear Repulsion	3277.41353840	Eh
Electronic Energy	-6228.15041000	Eh
One Electron Energy	-10586.75029573	Eh
Two Electron Energy	4358.59988573	Eh
Potential Energy	-5893.31321960	Eh
Kinetic Energy	2942.57634800	Eh
Virial Ratio	2.00277326
Dispersion correction	-0.023161732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35690	-0.08286	-0.43976
y	8.81413	-7.50926	1.30487
z	0.78400	-0.27887	0.50513
μ [Debye]			3.72808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7368716	Eh
Final Single Point Energy	-2950.76003333
CPCM Dielectric	-0.0308208	Eh
Nuclear Repulsion	3277.4135384	Eh
Dispersion correction	-0.023161732	Eh

Report data

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