Temephos_CONF16_octanol

Title:	Temephos_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392556
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_CONF16_octanol
S	0.113198	-3.714063	0.184942
S	-4.907756	0.482027	2.700564
S	3.432339	2.153092	-0.091921
P	-4.951314	1.098320	0.887852
P	4.851804	1.218874	-0.972327
O	-4.416646	0.068283	-0.236762
O	4.904837	-0.381305	-0.733223
O	-4.104754	2.397437	0.522632
O	-6.374340	1.465744	0.277935
O	4.901475	1.276236	-2.562101
O	6.343295	1.622056	-0.595803
C	-1.198843	-2.529698	0.063111
C	1.536035	-2.701345	-0.105004
C	-3.339410	-0.771792	-0.088107
C	3.774198	-1.139782	-0.541281
C	-1.059486	-1.215188	0.496875
C	2.507072	-2.584754	0.881553
C	-2.422482	-2.955668	-0.443673
C	1.703292	-2.045414	-1.321382
C	-2.120978	-0.330467	0.407896
C	3.632997	-1.803665	0.663930
C	-3.497705	-2.083217	-0.504049
C	2.816919	-1.255439	-1.540198
C	-4.070919	3.527391	1.402074
C	-7.511562	0.626102	0.502882
C	4.692733	2.509779	-3.258282
C	6.723740	1.849767	0.764933
H	-0.118927	-0.861831	0.898897
H	2.381451	-3.086972	1.831877
H	-2.545293	-3.971070	-0.798972
H	0.958548	-2.141001	-2.100897
H	-1.979726	0.695958	0.719861
H	4.387060	-1.702096	1.433968
H	-4.449320	-2.417892	-0.896885
H	2.942805	-0.749594	-2.488720
H	-3.450995	4.276769	0.916811
H	-3.629720	3.262429	2.362622
H	-5.068165	3.938534	1.560388
H	-7.329185	-0.394338	0.163904
H	-7.785219	0.614581	1.557742
H	-8.328177	1.050302	-0.075623
H	4.762922	2.282272	-4.318826
H	3.705690	2.919001	-3.043055
H	5.455502	3.245047	-3.000172
H	7.793564	2.042531	0.759455
H	6.204029	2.715207	1.175962
H	6.523894	0.977062	1.387990

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	1.770348
S1	C12	1.771727
S2	P4	1.915108
S3	P5	1.913834
P4	O9	1.591227
P4	O8	1.593033
P4	O6	1.616045
P5	O11	1.590243
P5	O10	1.591584
P5	O7	1.618813
O6	C14	1.374140
O7	C15	1.374945
O8	C24	1.432257
O9	C25	1.431389
O10	C26	1.431737
O11	C27	1.431151
C12	C16	1.391225
C12	C18	1.391249
C13	C17	1.389173
C13	C19	1.392047
C14	C20	1.387575
C14	C22	1.384883
C15	C21	1.383189
C15	C23	1.388378
C16	H28	1.082189
C16	C20	1.384707
C17	C21	1.387504
C17	H29	1.082183
C18	C22	1.385973
C18	H30	1.082756
C19	C23	1.382789
C19	H31	1.082323
C20	H32	1.082046
C21	H33	1.082537
C22	H34	1.082543
C23	H35	1.082322
C24	H36	1.086901
C24	H37	1.089731
C24	H38	1.090230
C25	H41	1.086956
C25	H40	1.089840
C25	H39	1.090626
C26	H42	1.086940
C26	H43	1.089972
C26	H44	1.090439
C27	H47	1.090758
C27	H45	1.087065
C27	H46	1.089968

Solvation input


CPCM Dielectric	-0.03149938Eh
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	-2950.73660849	Eh
Nuclear Repulsion	3323.58058212	Eh
Electronic Energy	-6274.31719061	Eh
One Electron Energy	-10679.04362178	Eh
Two Electron Energy	4404.72643117	Eh
Potential Energy	-5893.31502035	Eh
Kinetic Energy	2942.57841185	Eh
Virial Ratio	2.00277247
Dispersion correction	-0.023497396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.56007	0.02051	0.58058
y	10.03307	-8.76343	1.26964
z	-1.89802	1.06163	-0.83639
μ [Debye]			4.13666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73660849	Eh
Final Single Point Energy	-2950.76010589
CPCM Dielectric	-0.03149938	Eh
Nuclear Repulsion	3323.58058212	Eh
Dispersion correction	-0.023497396	Eh

Report data

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