Temephos_CONF816_octanol

Title:	Temephos_CONF816_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392281
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_CONF816_octanol
S	-0.077899	-2.640816	-0.512333
S	-6.833082	-0.869526	0.114801
S	6.853469	-1.164088	-0.796984
P	-6.014369	0.862383	0.145495
P	6.096853	0.422572	-0.041523
O	-4.561775	0.966436	0.848040
O	4.653303	0.906674	-0.591358
O	-6.785886	2.018446	0.919944
O	-5.701587	1.543512	-1.258089
O	5.783670	0.384173	1.525182
O	6.971434	1.715051	-0.332571
C	-1.398587	-1.532726	-0.106149
C	1.315277	-1.546964	-0.525340
C	-3.531773	0.114566	0.509087
C	3.558318	0.068663	-0.556503
C	-1.566509	-0.326660	-0.781294
C	1.553185	-0.662162	0.523467
C	-2.309456	-1.907358	0.874095
C	2.210768	-1.617174	-1.585717
C	-2.627530	0.504319	-0.467911
C	2.670415	0.154463	0.505871
C	-3.388050	-1.088509	1.177097
C	3.343114	-0.815645	-1.598814
C	-7.464923	1.771677	2.155020
C	-6.646887	1.501762	-2.332321
C	6.664375	-0.255586	2.453756
C	6.593355	3.027877	0.108135
H	-0.867618	-0.027328	-1.551658
H	0.866132	-0.602315	1.357761
H	-2.180391	-2.836427	1.414327
H	2.028717	-2.292228	-2.411902
H	-2.748355	1.449515	-0.981191
H	2.846930	0.853122	1.313370
H	-4.093573	-1.376669	1.944841
H	4.036269	-0.864483	-2.427813
H	-6.754494	1.576278	2.958767
H	-8.153760	0.931080	2.067251
H	-8.028242	2.672424	2.385806
H	-6.957581	0.478646	-2.545893
H	-7.523965	2.107893	-2.104401
H	-6.144654	1.912164	-3.204765
H	6.872201	-1.283529	2.155884
H	7.602888	0.292030	2.545819
H	6.155779	-0.257639	3.414988
H	6.209868	3.023369	1.128475
H	7.493317	3.636866	0.074711
H	5.847249	3.456123	-0.560193

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	1.771333
S1	C12	1.771176
S2	P4	1.915918
S3	P5	1.913290
P4	O6	1.616919
P4	O9	1.591169
P4	O8	1.591066
P5	O11	1.587483
P5	O7	1.618799
P5	O10	1.598162
O6	C14	1.378940
O7	C15	1.379300
O8	C24	1.430873
O9	C25	1.431541
O10	C26	1.430798
O11	C27	1.435506
C12	C16	1.392341
C12	C18	1.389572
C13	C17	1.392649
C13	C19	1.389688
C14	C22	1.383576
C14	C20	1.387115
C15	C21	1.387217
C15	C23	1.383736
C16	H28	1.082363
C16	C20	1.383655
C17	H29	1.082437
C17	C21	1.383976
C18	C22	1.387692
C18	H30	1.082441
C19	C23	1.387382
C19	H31	1.082323
C20	H32	1.082336
C21	H33	1.082283
C22	H34	1.081772
C23	H35	1.081706
C24	H36	1.090367
C24	H38	1.087169
C24	H37	1.090322
C25	H41	1.087118
C25	H40	1.090233
C25	H39	1.090372
C26	H44	1.087493
C26	H42	1.090223
C26	H43	1.090489
C27	H45	1.090035
C27	H46	1.087160
C27	H47	1.089372

Solvation input


CPCM Dielectric	-0.03177412Eh
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	-2950.73575744	Eh
Nuclear Repulsion	3246.25618226	Eh
Electronic Energy	-6196.99193970	Eh
One Electron Energy	-10524.01386916	Eh
Two Electron Energy	4327.02192946	Eh
Potential Energy	-5893.30449803	Eh
Kinetic Energy	2942.56874059	Eh
Virial Ratio	2.00277547
Dispersion correction	-0.023219410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.00283	2.33993	-0.66290
y	11.44114	-8.75630	2.68484
z	6.72079	-5.18106	1.53973
μ [Debye]			8.04533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73575744	Eh
Final Single Point Energy	-2950.75897685
CPCM Dielectric	-0.03177412	Eh
Nuclear Repulsion	3246.25618226	Eh
Dispersion correction	-0.023219410	Eh

Report data

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