Temephos_CONF106_octanol

Title:	Temephos_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392603
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_CONF106_octanol
S	-0.016804	-3.772526	0.160647
S	-3.653896	1.889795	-1.266587
S	4.809392	0.989893	1.859461
P	-4.874532	1.259639	0.066311
P	4.890653	1.121646	-0.050406
O	-4.812287	-0.323266	0.392766
O	4.603829	-0.233623	-0.885780
O	-6.428912	1.441170	-0.222482
O	-4.752712	1.859375	1.535951
O	3.868867	2.116619	-0.753139
O	6.280415	1.556549	-0.691311
C	-1.408653	-2.677736	0.204474
C	1.326888	-2.656720	-0.134730
C	-3.660141	-1.071456	0.329246
C	3.509310	-1.028632	-0.617415
C	-1.431372	-1.568553	1.045924
C	2.505400	-2.838129	0.580077
C	-2.524545	-2.977141	-0.567938
C	1.252395	-1.658752	-1.102850
C	-2.550561	-0.756773	1.102497
C	3.605174	-2.029455	0.333702
C	-3.655190	-2.175635	-0.504544
C	2.338258	-0.831944	-1.334029
C	-6.964786	1.241371	-1.534477
C	-4.644802	3.270805	1.748685
C	3.550232	3.392963	-0.190862
C	7.512119	0.976055	-0.251055
H	-0.574432	-1.330280	1.662811
H	2.570344	-3.605204	1.341231
H	-2.515214	-3.831197	-1.232897
H	0.346378	-1.517011	-1.677762
H	-2.561295	0.096715	1.768146
H	4.523870	-2.174241	0.886346
H	-4.523621	-2.406538	-1.108162
H	2.280939	-0.055714	-2.086177
H	-6.790934	0.223358	-1.884927
H	-6.535003	1.947780	-2.244557
H	-8.035724	1.413481	-1.461558
H	-4.558451	3.416141	2.822536
H	-3.758612	3.675099	1.259001
H	-5.530642	3.794696	1.388236
H	2.791251	3.832372	-0.833218
H	3.151819	3.289394	0.818338
H	4.423927	4.044795	-0.172527
H	7.536216	-0.096704	-0.446029
H	8.303589	1.457454	-0.819971
H	7.673363	1.155412	0.812147

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	1.771378
S1	C12	1.771364
S2	P4	1.914071
S3	P5	1.916130
P4	O9	1.591969
P4	O8	1.591368
P4	O6	1.617416
P5	O11	1.591018
P5	O10	1.589922
P5	O7	1.617675
O6	C14	1.375232
O7	C15	1.379141
O8	C24	1.431227
O9	C25	1.431445
O10	C26	1.430642
O11	C27	1.431046
C12	C18	1.389776
C12	C16	1.392423
C13	C17	1.390233
C13	C19	1.392388
C14	C20	1.388564
C14	C22	1.383633
C15	C23	1.386934
C15	C21	1.384001
C16	C20	1.383753
C16	H28	1.082437
C17	H29	1.082579
C17	C21	1.387140
C18	H30	1.082437
C18	C22	1.387368
C19	C23	1.384252
C19	H31	1.082350
C20	H32	1.082426
C21	H33	1.081841
C22	H34	1.082517
C23	H35	1.082379
C24	H36	1.090592
C24	H37	1.089927
C24	H38	1.087128
C25	H40	1.090219
C25	H39	1.087076
C25	H41	1.090458
C26	H44	1.090213
C26	H43	1.089928
C26	H42	1.087085
C27	H46	1.087122
C27	H47	1.090214
C27	H45	1.090600

Solvation input


CPCM Dielectric	-0.03029165Eh
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	-2950.73685003	Eh
Nuclear Repulsion	3332.98231026	Eh
Electronic Energy	-6283.71916028	Eh
One Electron Energy	-10697.84154893	Eh
Two Electron Energy	4414.12238865	Eh
Potential Energy	-5893.30634297	Eh
Kinetic Energy	2942.56949294	Eh
Virial Ratio	2.00277559
Dispersion correction	-0.023299336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.75454	1.16541	-0.58913
y	10.48392	-9.22395	1.25997
z	-1.27848	0.87945	-0.39903
μ [Debye]			3.67800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73685003	Eh
Final Single Point Energy	-2950.76014936
CPCM Dielectric	-0.03029165	Eh
Nuclear Repulsion	3332.98231026	Eh
Dispersion correction	-0.023299336	Eh

Report data

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