Temephos_CONF97_octanol

Title:	Temephos_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392248
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_CONF97_octanol
S	0.064575	-2.584615	0.048247
S	-6.816820	-1.166766	0.150600
S	6.384741	-0.552595	1.254630
P	-6.175644	0.633873	0.257903
P	6.189221	0.688929	-0.190322
O	-4.686792	0.911527	-0.310110
O	4.673183	1.065069	-0.608711
O	-6.049543	1.289627	1.703145
O	-6.988947	1.748388	-0.533137
O	6.811786	2.141320	0.003332
O	6.772149	0.274550	-1.613180
C	-1.338892	-1.507484	-0.039105
C	1.408462	-1.451523	-0.174061
C	-3.605483	0.079284	-0.180096
C	3.611432	0.201264	-0.467975
C	-1.600449	-0.762518	-1.186389
C	1.440123	-0.210276	0.455617
C	-2.219044	-1.447306	1.032600
C	2.485566	-1.851895	-0.956651
C	-2.728194	0.033984	-1.256137
C	2.538881	0.618321	0.305170
C	-3.358139	-0.656800	0.967537
C	3.593660	-1.030770	-1.100395
C	-7.096869	1.138837	2.667851
C	-7.534134	1.493646	-1.832302
C	6.665733	2.838528	1.245656
C	8.097803	-0.251179	-1.739280
H	-0.924929	-0.804098	-2.031192
H	0.611768	0.114661	1.072187
H	-2.019089	-2.010900	1.934511
H	2.466217	-2.806612	-1.466565
H	-2.933821	0.615060	-2.146145
H	2.566648	1.582908	0.796170
H	-4.017128	-0.609155	1.823989
H	4.420497	-1.348556	-1.722402
H	-7.267820	0.087354	2.899419
H	-8.026002	1.589915	2.318240
H	-6.767068	1.654437	3.566221
H	-8.284961	0.704782	-1.793576
H	-8.003090	2.419354	-2.156409
H	-6.755772	1.220292	-2.545451
H	5.616371	2.948364	1.522716
H	7.199700	2.326227	2.045756
H	7.097705	3.825462	1.099809
H	8.231481	-0.507374	-2.787133
H	8.844801	0.490399	-1.454596
H	8.224925	-1.147276	-1.131445

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	1.771821
S1	C12	1.771316
S2	P4	1.914398
S3	P5	1.915071
P4	O6	1.617532
P4	O8	1.592055
P4	O9	1.590393
P5	O11	1.592495
P5	O7	1.617066
P5	O10	1.592020
O6	C14	1.370679
O7	C15	1.375965
O8	C24	1.431882
O9	C25	1.431765
O10	C26	1.432061
O11	C27	1.431660
C12	C16	1.392712
C12	C18	1.388107
C13	C17	1.392189
C13	C19	1.390287
C14	C20	1.389083
C14	C22	1.385662
C15	C21	1.386382
C15	C23	1.384983
C16	H28	1.082473
C16	C20	1.382421
C17	H29	1.082550
C17	C21	1.384369
C18	C22	1.388046
C18	H30	1.082157
C19	C23	1.386644
C19	H31	1.082530
C20	H32	1.082611
C21	H33	1.082719
C22	H34	1.081687
C23	H35	1.082377
C24	H38	1.087051
C24	H37	1.090407
C24	H36	1.090167
C25	H41	1.090482
C25	H40	1.087152
C25	H39	1.089746
C26	H44	1.087157
C26	H43	1.089832
C26	H42	1.090865
C27	H45	1.086969
C27	H47	1.090235
C27	H46	1.090408

Solvation input


CPCM Dielectric	-0.03176339Eh
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	-2950.73621373	Eh
Nuclear Repulsion	3225.91612036	Eh
Electronic Energy	-6176.65233409	Eh
One Electron Energy	-10483.48629344	Eh
Two Electron Energy	4306.83395935	Eh
Potential Energy	-5893.30201749	Eh
Kinetic Energy	2942.56580376	Eh
Virial Ratio	2.00277663
Dispersion correction	-0.022947676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20543	-0.33158	-0.12615
y	8.79193	-6.72117	2.07076
z	-0.25705	-0.10297	-0.36002
μ [Debye]			5.35203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73621373	Eh
Final Single Point Energy	-2950.75916141
CPCM Dielectric	-0.03176339	Eh
Nuclear Repulsion	3225.91612036	Eh
Dispersion correction	-0.022947676	Eh

Report data

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