Temephos_CONF239_octanol

Title:	Temephos_CONF239_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392510
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_CONF239_octanol
S	-0.027463	-2.663133	-0.657395
S	-6.677487	-0.986864	0.367375
S	6.760332	-0.968896	-0.864266
P	-6.036244	0.816849	0.316071
P	6.037981	0.674053	-0.192219
O	-4.462475	1.031160	0.617610
O	4.733568	0.553974	0.754726
O	-6.669101	1.851408	1.347680
O	-6.167284	1.610677	-1.057270
O	6.980291	1.558126	0.737876
O	5.525536	1.738143	-1.259202
C	-1.355988	-1.552845	-0.280395
C	1.379919	-1.672225	-0.233835
C	-3.469373	0.142247	0.289268
C	3.636963	-0.200174	0.392401
C	-2.274741	-1.224410	-1.268502
C	1.484384	-0.345267	-0.641648
C	-1.509579	-1.033709	1.002650
C	2.417332	-2.255534	0.484499
C	-3.340034	-0.380168	-0.987291
C	2.608433	0.396247	-0.321703
C	-2.561303	-0.182323	1.287223
C	3.556203	-1.523492	0.788880
C	-6.966580	1.463637	2.693297
C	-7.383765	1.567428	-1.812667
C	7.820777	0.952887	1.726971
C	6.274030	2.007131	-2.450547
H	-2.160343	-1.614779	-2.271345
H	0.687328	0.120292	-1.206892
H	-0.807866	-1.291198	1.785382
H	2.340987	-3.282269	0.818734
H	-4.033169	-0.117160	-1.775467
H	2.679707	1.432683	-0.624746
H	-2.681293	0.226182	2.282517
H	4.359589	-1.976493	1.354413
H	-7.702172	0.660043	2.715909
H	-7.379175	2.340895	3.183853
H	-6.068297	1.147471	3.223873
H	-7.211954	2.154444	-2.710828
H	-7.634253	0.544948	-2.094683
H	-8.212076	2.003420	-1.254142
H	7.233015	0.423044	2.476746
H	8.531161	0.264258	1.270463
H	8.364159	1.761507	2.207961
H	7.256537	2.417257	-2.216287
H	6.390397	1.105778	-3.052000
H	5.705604	2.743116	-3.012798

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	1.772576
S1	C12	1.771961
S2	P4	1.914995
S3	P5	1.916434
P4	O6	1.616664
P4	O9	1.591666
P4	O8	1.592180
P5	O10	1.592046
P5	O7	1.616359
P5	O11	1.591647
O6	C14	1.372671
O7	C15	1.379334
O8	C24	1.431623
O9	C25	1.432592
O10	C26	1.432145
O11	C27	1.432446
C12	C16	1.388644
C12	C18	1.392586
C13	C17	1.392136
C13	C19	1.390136
C14	C22	1.387750
C14	C20	1.385370
C15	C23	1.383795
C15	C21	1.386916
C16	H28	1.082206
C16	C20	1.388047
C17	C21	1.384086
C17	H29	1.082379
C18	C22	1.382738
C18	H30	1.082299
C19	C23	1.387646
C19	H31	1.082463
C20	H32	1.082049
C21	H33	1.082180
C22	H34	1.082536
C23	H35	1.081881
C24	H38	1.090130
C24	H37	1.086490
C24	H36	1.089665
C25	H40	1.089836
C25	H39	1.086646
C25	H41	1.090018
C26	H42	1.090119
C26	H44	1.086500
C26	H43	1.089612
C27	H45	1.090138
C27	H46	1.089828
C27	H47	1.086696

Solvation input


CPCM Dielectric	-0.03093864Eh
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	-2950.73652285	Eh
Nuclear Repulsion	3236.99591786	Eh
Electronic Energy	-6187.73244071	Eh
One Electron Energy	-10505.69095652	Eh
Two Electron Energy	4317.95851581	Eh
Potential Energy	-5893.30995700	Eh
Kinetic Energy	2942.57343414	Eh
Virial Ratio	2.00277413
Dispersion correction	-0.022973174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48285	0.26507	-0.21778
y	9.42792	-7.30670	2.12123
z	1.18222	-0.68272	0.49950
μ [Debye]			5.56678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73652285	Eh
Final Single Point Energy	-2950.75949603
CPCM Dielectric	-0.03093864	Eh
Nuclear Repulsion	3236.99591786	Eh
Dispersion correction	-0.022973174	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License