Temephos_CONF669_octanol

Title:	Temephos_CONF669_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392336
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_CONF669_octanol
S	0.027521	-2.425588	1.335907
S	-5.411285	1.691521	1.978227
S	6.674144	-1.105791	-0.433597
P	-6.055329	0.731741	0.455032
P	5.984603	0.649488	-0.762034
O	-4.909174	0.218421	-0.579996
O	4.396663	0.759036	-1.045758
O	-7.019112	1.481226	-0.565828
O	-6.896683	-0.558132	0.838948
O	6.150811	1.734980	0.389924
O	6.543292	1.436398	-2.027747
C	-1.417535	-1.595862	0.734560
C	1.334522	-1.469272	0.621926
C	-3.758723	-0.384214	-0.117069
C	3.425128	-0.009353	-0.456781
C	-2.549248	-2.362059	0.475213
C	1.427443	-1.295612	-0.756791
C	-1.469428	-0.214626	0.565709
C	2.303560	-0.918269	1.450160
C	-3.727545	-1.756194	0.064001
C	2.466665	-0.560510	-1.296397
C	-2.636041	0.390898	0.130877
C	3.359322	-0.193570	0.914421
C	-6.708995	2.791200	-1.053903
C	-7.567391	-1.364281	-0.142097
C	7.374311	1.852311	1.125482
C	6.732546	0.776058	-3.283512
H	-2.520714	-3.438499	0.588222
H	0.686183	-1.729854	-1.415224
H	-0.602993	0.400173	0.771551
H	2.236598	-1.037325	2.523740
H	-4.603344	-2.359292	-0.139793
H	2.537060	-0.417387	-2.367121
H	-2.671104	1.463342	-0.008303
H	4.091820	0.246719	1.578035
H	-5.819395	2.777202	-1.684270
H	-6.559380	3.490815	-0.230992
H	-7.561239	3.113946	-1.646315
H	-6.988512	-1.471634	-1.059254
H	-7.703853	-2.346718	0.302795
H	-8.541953	-0.938124	-0.377016
H	7.209769	2.618886	1.878203
H	7.627503	0.913601	1.618498
H	8.196858	2.156827	0.478131
H	5.794911	0.370440	-3.665162
H	7.101593	1.528299	-3.976009
H	7.466855	-0.025096	-3.198795

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	1.769904
S1	C12	1.771511
S2	P4	1.912091
S3	P5	1.914247
P4	O6	1.627406
P4	O8	1.591465
P4	O9	1.587149
P5	O10	1.591517
P5	O11	1.591663
P5	O7	1.616803
O6	C14	1.378770
O7	C15	1.371567
O8	C24	1.431929
O9	C25	1.436027
O10	C26	1.432398
O11	C27	1.431367
C12	C18	1.392486
C12	C16	1.391076
C13	C19	1.388744
C13	C17	1.392714
C14	C20	1.384228
C14	C22	1.386611
C15	C23	1.385085
C15	C21	1.388301
C16	C20	1.387282
C16	H28	1.082732
C17	C21	1.382582
C17	H29	1.082389
C18	H30	1.082154
C18	C22	1.384458
C19	C23	1.388106
C19	H31	1.082235
C20	H32	1.082720
C21	H33	1.082538
C22	H34	1.082006
C23	H35	1.082031
C24	H37	1.090426
C24	H36	1.090388
C24	H38	1.086939
C25	H39	1.089864
C25	H41	1.089297
C25	H40	1.087076
C26	H44	1.090127
C26	H43	1.090113
C26	H42	1.086876
C27	H46	1.087021
C27	H45	1.090570
C27	H47	1.090062

Solvation input


CPCM Dielectric	-0.03432706Eh
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	-2950.73635479	Eh
Nuclear Repulsion	3243.94657811	Eh
Electronic Energy	-6194.68293289	Eh
One Electron Energy	-10519.34027489	Eh
Two Electron Energy	4324.65734200	Eh
Potential Energy	-5893.29095612	Eh
Kinetic Energy	2942.55460133	Eh
Virial Ratio	2.00278049
Dispersion correction	-0.023594486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36085	0.29455	-0.06631
y	4.08304	-3.44829	0.63475
z	-9.72046	7.27809	-2.44236
μ [Debye]			6.41644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73635479	Eh
Final Single Point Energy	-2950.75994927
CPCM Dielectric	-0.03432706	Eh
Nuclear Repulsion	3243.94657811	Eh
Dispersion correction	-0.023594486	Eh

Report data

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