Temephos_CONF143_octanol

Title:	Temephos_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392570
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_CONF143_octanol
S	0.005966	-4.211865	-0.090662
S	-2.918466	1.314699	2.886673
S	2.094621	1.762668	-1.926529
P	-3.834305	1.236374	1.204139
P	3.770360	1.472959	-1.040804
O	-4.296795	-0.231663	0.695811
O	4.177193	-0.070958	-0.774696
O	-3.054301	1.873411	-0.034315
O	-5.278589	1.889861	1.097493
O	5.083726	2.005318	-1.764829
O	3.946455	2.076925	0.421190
C	-1.357228	-3.090353	0.116702
C	1.300030	-3.003853	-0.253141
C	-3.335181	-1.201270	0.496226
C	3.228113	-1.048497	-0.575626
C	-2.024123	-3.017802	1.332739
C	2.139079	-3.029403	-1.359513
C	-1.723621	-2.245558	-0.927036
C	1.462832	-2.015105	0.713609
C	-3.019852	-2.070146	1.526724
C	3.109506	-2.049937	-1.522099
C	-2.708015	-1.291543	-0.738409
C	2.418731	-1.029106	0.551068
C	-1.636572	2.078264	-0.057003
C	-5.513332	3.197572	1.631809
C	5.266232	1.831532	-3.174027
C	3.492705	3.400645	0.726951
H	-1.748328	-3.676342	2.145897
H	2.023192	-3.793540	-2.117046
H	-1.221719	-2.310887	-1.883765
H	0.829046	-1.995338	1.590892
H	-3.529246	-1.998955	2.478444
H	3.750528	-2.054865	-2.394353
H	-2.984175	-0.624219	-1.544534
H	2.531881	-0.257502	1.301882
H	-1.297245	2.599615	0.837607
H	-1.430094	2.692009	-0.930212
H	-1.103653	1.131943	-0.146235
H	-6.567875	3.409758	1.477799
H	-5.292701	3.232059	2.698794
H	-4.918319	3.950050	1.113435
H	5.238965	0.777365	-3.452441
H	4.507165	2.375016	-3.736242
H	6.246934	2.235449	-3.411731
H	4.000392	4.146443	0.114852
H	2.415304	3.486720	0.586347
H	3.733152	3.575836	1.772361

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	1.777722
S1	C12	1.777382
S2	P4	1.917242
S3	P5	1.917431
P4	O9	1.588828
P4	O8	1.596243
P4	O6	1.620934
P5	O11	1.591606
P5	O10	1.591398
P5	O7	1.618643
O6	C14	1.380099
O7	C15	1.376940
O8	C24	1.432632
O9	C25	1.432029
O10	C26	1.431555
O11	C27	1.432345
C12	C18	1.391873
C12	C16	1.388798
C13	C19	1.392384
C13	C17	1.388782
C14	C20	1.384306
C14	C22	1.387736
C15	C23	1.387413
C15	C21	1.383026
C16	C20	1.388221
C16	H28	1.082111
C17	C21	1.388350
C17	H29	1.082216
C18	H30	1.082360
C18	C22	1.383747
C19	C23	1.382880
C19	H31	1.082451
C20	H32	1.081814
C21	H33	1.082479
C22	H34	1.082323
C23	H35	1.082542
C24	H38	1.089719
C24	H37	1.087111
C24	H36	1.089622
C25	H41	1.090401
C25	H40	1.090103
C25	H39	1.086648
C26	H42	1.090654
C26	H44	1.086935
C26	H43	1.089790
C27	H47	1.086917
C27	H46	1.089941
C27	H45	1.090241

Solvation input


CPCM Dielectric	-0.02959078Eh
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	-2950.73330126	Eh
Nuclear Repulsion	3484.19008183	Eh
Electronic Energy	-6434.92338309	Eh
One Electron Energy	-10999.66737368	Eh
Two Electron Energy	4564.74399059	Eh
Potential Energy	-5893.30334095	Eh
Kinetic Energy	2942.57003969	Eh
Virial Ratio	2.00277419
Dispersion correction	-0.026222361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.97144	-3.85441	1.11704
y	13.21226	-11.43865	1.77361
z	-3.65897	2.75180	-0.90717
μ [Debye]			5.80533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73330126	Eh
Final Single Point Energy	-2950.75952362
CPCM Dielectric	-0.02959078	Eh
Nuclear Repulsion	3484.19008183	Eh
Dispersion correction	-0.026222361	Eh

Report data

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