Temephos_CONF41_octanol

Title:	Temephos_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392458
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_CONF41_octanol
S	0.025936	-2.962288	-0.042880
S	-5.660935	0.935788	-1.814359
S	5.325450	1.435664	1.681326
P	-5.940800	0.764669	0.072374
P	5.949563	0.850196	-0.030852
O	-4.625029	0.548524	0.985602
O	4.831176	0.319860	-1.074134
O	-6.839177	-0.448182	0.582254
O	-6.608808	1.998965	0.823450
O	6.697235	1.921043	-0.937952
O	6.969243	-0.371758	-0.069838
C	-1.322821	-1.843632	0.209552
C	1.422008	-1.905207	-0.297158
C	-3.560396	-0.266383	0.682385
C	3.722486	-0.424795	-0.759635
C	-2.587765	-2.280444	-0.169519
C	1.438727	-0.931453	-1.293014
C	-1.188188	-0.606526	0.832516
C	2.566054	-2.129662	0.457749
C	-3.710017	-1.505523	0.078752
C	2.578599	-0.178513	-1.509258
C	-2.301939	0.187520	1.050098
C	3.725169	-1.404271	0.220897
C	-8.093643	-0.740807	-0.041962
C	-6.350259	3.346487	0.415470
C	6.256191	3.281905	-0.995314
C	8.054933	-0.452746	0.859300
H	-2.712676	-3.236841	-0.661630
H	0.560851	-0.752584	-1.900469
H	-0.216914	-0.248721	1.148622
H	2.565832	-2.879220	1.238454
H	-4.682944	-1.887270	-0.200109
H	2.590172	0.584948	-2.276765
H	-2.193696	1.153605	1.526710
H	4.608769	-1.621604	0.805625
H	-8.777524	0.106152	0.021445
H	-8.520001	-1.581636	0.499419
H	-7.955910	-1.019139	-1.086867
H	-6.873476	3.987571	1.120431
H	-5.285348	3.578251	0.446569
H	-6.731982	3.529633	-0.588645
H	6.894108	3.781994	-1.719582
H	5.219425	3.353130	-1.325151
H	6.363254	3.767693	-0.025675
H	7.690309	-0.497060	1.885628
H	8.589916	-1.370791	0.630155
H	8.735435	0.392226	0.750809

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	1.769490
S1	C12	1.770384
S2	P4	1.915037
S3	P5	1.914117
P4	O6	1.616155
P4	O9	1.591803
P4	O8	1.593131
P5	O11	1.591992
P5	O10	1.590144
P5	O7	1.618791
O6	C14	1.374575
O7	C15	1.372084
O8	C24	1.431419
O9	C25	1.431472
O10	C26	1.431697
O11	C27	1.431286
C12	C18	1.391633
C12	C16	1.390893
C13	C19	1.388923
C13	C17	1.392913
C14	C20	1.386444
C14	C22	1.387427
C15	C23	1.385938
C15	C21	1.389628
C16	C20	1.386214
C16	H28	1.082807
C17	H29	1.082433
C17	C21	1.383108
C18	H30	1.082276
C18	C22	1.385024
C19	H31	1.082283
C19	C23	1.387746
C20	H32	1.081703
C21	H33	1.082623
C22	H34	1.082680
C23	H35	1.081614
C24	H38	1.090076
C24	H37	1.087137
C24	H36	1.090437
C25	H40	1.090283
C25	H41	1.089726
C25	H39	1.087067
C26	H44	1.089795
C26	H42	1.087010
C26	H43	1.090298
C27	H45	1.090075
C27	H46	1.086978
C27	H47	1.090335

Solvation input


CPCM Dielectric	-0.03084368Eh
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	-2950.73553545	Eh
Nuclear Repulsion	3235.47807995	Eh
Electronic Energy	-6186.21361540	Eh
One Electron Energy	-10502.58601843	Eh
Two Electron Energy	4316.37240304	Eh
Potential Energy	-5893.27524343	Eh
Kinetic Energy	2942.53970798	Eh
Virial Ratio	2.00278529
Dispersion correction	-0.022662638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29168	0.49162	0.19994
y	6.86434	-5.84842	1.01592
z	0.32467	-0.28180	0.04287
μ [Debye]			2.63406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73553545	Eh
Final Single Point Energy	-2950.75819809
CPCM Dielectric	-0.03084368	Eh
Nuclear Repulsion	3235.47807995	Eh
Dispersion correction	-0.022662638	Eh

Report data

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