Temephos_CONF94_octanol

Title:	Temephos_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392251
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_CONF94_octanol
S	-0.114373	-3.893971	-0.414283
S	-2.845582	1.939281	1.852694
S	3.624136	1.433810	-2.604023
P	-4.494263	1.323715	1.097700
P	4.554676	1.191714	-0.946486
O	-4.614591	-0.270110	0.844689
O	4.600462	-0.315023	-0.358752
O	-4.905478	1.869309	-0.339582
O	-5.824237	1.593625	1.929430
O	6.104666	1.552150	-0.921521
O	4.015873	1.988096	0.321689
C	-1.444156	-2.782068	-0.043938
C	1.270294	-2.786172	-0.388757
C	-3.546664	-1.078806	0.536955
C	3.483437	-1.124629	-0.370177
C	-1.723191	-1.703862	-0.879508
C	1.449360	-1.870805	0.644974
C	-2.238811	-3.010680	1.072040
C	2.218917	-2.874534	-1.401214
C	-2.767735	-0.844438	-0.588211
C	2.548011	-1.028226	0.649681
C	-3.294703	-2.158951	1.364520
C	3.331263	-2.045233	-1.391843
C	-4.775994	3.258508	-0.664718
C	-5.869612	1.368750	3.342604
C	6.958306	1.213323	-2.019995
C	3.488101	3.313975	0.197282
H	-1.121283	-1.526353	-1.761410
H	0.728746	-1.802795	1.449974
H	-2.029453	-3.843121	1.731060
H	2.088349	-3.577578	-2.213887
H	-2.979614	-0.014828	-1.250338
H	2.681044	-0.317345	1.454805
H	-3.908863	-2.330107	2.239294
H	4.066864	-2.110994	-2.182936
H	-5.427457	3.872386	-0.042367
H	-5.075629	3.361578	-1.704428
H	-3.744318	3.592233	-0.553130
H	-5.674945	0.323205	3.584660
H	-5.151208	2.001907	3.863424
H	-6.875237	1.626376	3.664933
H	7.007876	0.133642	-2.165242
H	6.618898	1.688091	-2.940562
H	7.948584	1.584439	-1.768671
H	2.630315	3.332703	-0.474589
H	3.170346	3.613368	1.192726
H	4.246254	4.010790	-0.160807

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	1.773464
S1	C12	1.772514
S2	P4	1.914964
S3	P5	1.916232
P4	O9	1.591684
P4	O8	1.591399
P4	O6	1.618262
P5	O10	1.591542
P5	O11	1.591478
P5	O7	1.617957
O6	C14	1.374466
O7	C15	1.379615
O8	C24	1.432604
O9	C25	1.431673
O10	C26	1.431835
O11	C27	1.432472
C12	C16	1.392324
C12	C18	1.388937
C13	C19	1.390238
C13	C17	1.392322
C14	C22	1.383857
C14	C20	1.388401
C15	C21	1.387237
C15	C23	1.383644
C16	H28	1.082383
C16	C20	1.383667
C17	C21	1.384556
C17	H29	1.082559
C18	C22	1.387766
C18	H30	1.082172
C19	C23	1.387495
C19	H31	1.082477
C20	H32	1.082385
C21	H33	1.082254
C22	H34	1.082459
C23	H35	1.082248
C24	H38	1.090037
C24	H36	1.090216
C24	H37	1.086923
C25	H39	1.090711
C25	H41	1.086991
C25	H40	1.090067
C26	H42	1.090534
C26	H43	1.089975
C26	H44	1.086987
C27	H47	1.090218
C27	H46	1.086974
C27	H45	1.089751

Solvation input


CPCM Dielectric	-0.03076700Eh
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	-2950.73673572	Eh
Nuclear Repulsion	3361.69477735	Eh
Electronic Energy	-6312.43151307	Eh
One Electron Energy	-10755.41766863	Eh
Two Electron Energy	4442.98615556	Eh
Potential Energy	-5893.29771403	Eh
Kinetic Energy	2942.56097832	Eh
Virial Ratio	2.00277845
Dispersion correction	-0.023599095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88524	0.48371	-0.40153
y	10.36081	-9.19126	1.16955
z	1.99375	-1.44297	0.55079
μ [Debye]			3.44076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73673572	Eh
Final Single Point Energy	-2950.76033481
CPCM Dielectric	-0.030767	Eh
Nuclear Repulsion	3361.69477735	Eh
Dispersion correction	-0.023599095	Eh

Report data

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