Temephos_CONF86_octanol

Title:	Temephos_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392267
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_CONF86_octanol
S	0.009200	-4.033132	0.246701
S	-2.733062	2.068150	1.692407
S	3.364645	1.013971	-2.803266
P	-4.332728	1.404315	0.874256
P	4.277297	1.141490	-1.124174
O	-4.469908	-0.202328	0.755311
O	4.522169	-0.250582	-0.334580
O	-4.621714	1.827327	-0.632474
O	-5.716249	1.762258	1.576548
O	5.754825	1.729210	-1.140546
O	3.584678	1.999054	0.023377
C	-1.318702	-2.864310	0.384464
C	1.380545	-2.917374	0.100412
C	-3.407019	-1.062227	0.615253
C	3.484415	-1.147823	-0.181411
C	-2.217957	-2.970062	1.438033
C	2.265557	-3.051830	-0.962143
C	-1.486962	-1.861101	-0.566783
C	1.581228	-1.914936	1.045760
C	-3.267531	-2.069634	1.553670
C	3.327297	-2.168902	-1.102356
C	-2.522825	-0.951327	-0.449481
C	2.624347	-1.018004	0.899551
C	-4.490507	3.192348	-1.046982
C	-5.860923	1.665210	2.997517
C	6.672366	1.401413	-2.189492
C	2.997415	3.274433	-0.257317
H	-2.092505	-3.739616	2.188719
H	2.119184	-3.829477	-1.700528
H	-0.806669	-1.780047	-1.405076
H	0.909435	-1.813724	1.888459
H	-3.960780	-2.142063	2.382005
H	4.011076	-2.265583	-1.935355
H	-2.645860	-0.177931	-1.196986
H	2.772557	-0.232825	1.629239
H	-5.214806	3.830056	-0.538780
H	-4.686519	3.211613	-2.116137
H	-3.482603	3.564582	-0.859864
H	-5.191592	2.358995	3.507056
H	-6.891432	1.928941	3.223515
H	-5.667734	0.650195	3.348438
H	6.881146	0.330832	-2.213427
H	6.288249	1.719146	-3.159484
H	7.592678	1.939154	-1.973221
H	2.547978	3.618849	0.671034
H	3.752807	3.992900	-0.578435
H	2.224020	3.191559	-1.021849

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	1.773951
S1	C12	1.774386
S2	P4	1.915458
S3	P5	1.915345
P4	O9	1.592315
P4	O8	1.591442
P4	O6	1.616870
P5	O11	1.591229
P5	O10	1.590211
P5	O7	1.619038
O6	C14	1.374327
O7	C15	1.380375
O8	C24	1.432590
O9	C25	1.431608
O10	C26	1.431649
O11	C27	1.431872
C12	C18	1.392699
C12	C16	1.389191
C13	C19	1.392422
C13	C17	1.389370
C14	C20	1.383818
C14	C22	1.388437
C15	C23	1.387461
C15	C21	1.383990
C16	C20	1.387713
C16	H28	1.082350
C17	C21	1.387989
C17	H29	1.082300
C18	H30	1.082637
C18	C22	1.383640
C19	C23	1.383460
C19	H31	1.082447
C20	H32	1.082580
C21	H33	1.082030
C22	H34	1.082609
C23	H35	1.082089
C24	H38	1.090615
C24	H36	1.090665
C24	H37	1.087145
C25	H41	1.091203
C25	H40	1.087464
C25	H39	1.090400
C26	H42	1.091011
C26	H43	1.090589
C26	H44	1.087618
C27	H46	1.090839
C27	H45	1.087406
C27	H47	1.090650

Solvation input


CPCM Dielectric	-0.03044200Eh
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	-2950.73624841	Eh
Nuclear Repulsion	3391.09235976	Eh
Electronic Energy	-6341.82860817	Eh
One Electron Energy	-10814.26701841	Eh
Two Electron Energy	4472.43841023	Eh
Potential Energy	-5893.29999085	Eh
Kinetic Energy	2942.56374244	Eh
Virial Ratio	2.00277734
Dispersion correction	-0.023881608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40219	1.07983	-0.32237
y	11.36109	-9.95413	1.40696
z	0.52734	-0.19598	0.33136
μ [Debye]			3.76430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73624841	Eh
Final Single Point Energy	-2950.76013002
CPCM Dielectric	-0.030442	Eh
Nuclear Repulsion	3391.09235976	Eh
Dispersion correction	-0.023881608	Eh

Report data

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