Tebupirimfos_CONF13_octanol

Title:	Tebupirimfos_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393083
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF13_octanol
S	1.795178	-0.055551	1.992034
P	1.835407	-0.099726	0.075560
O	3.013903	0.665139	-0.656600
O	0.565216	0.575363	-0.680376
O	1.829595	-1.523823	-0.628780
N	-2.983168	0.991451	-0.817170
N	-2.547282	-0.948520	0.420404
C	-4.863741	-0.303829	0.090195
C	-5.214261	-1.736545	-0.325722
C	-5.709451	0.673807	-0.720627
C	-5.169587	-0.122623	1.582605
C	-3.379995	-0.068061	-0.123617
C	3.725634	1.797888	-0.084443
C	-0.749182	0.308843	-0.444292
C	-1.683759	1.182378	-0.972534
C	-1.246489	-0.775668	0.264442
C	5.034303	1.893716	-0.834098
C	2.886400	3.052647	-0.190676
C	2.521856	-2.667756	-0.093074
C	4.021335	-2.551170	-0.216331
H	-6.280272	-1.918259	-0.175879
H	-4.666526	-2.475020	0.259406
H	-4.995041	-1.913993	-1.380651
H	-6.767865	0.468752	-0.549202
H	-5.525482	1.711086	-0.440235
H	-5.526741	0.581909	-1.792381
H	-4.941025	0.890777	1.919208
H	-4.597483	-0.818341	2.197830
H	-6.229305	-0.302750	1.774507
H	3.922970	1.574368	0.967451
H	-1.366916	2.051292	-1.541024
H	-0.604240	-1.523185	0.715636
H	4.876145	2.108579	-1.892234
H	5.633399	2.701665	-0.413890
H	5.611972	0.972982	-0.747043
H	2.614744	3.264213	-1.225955
H	3.455635	3.902120	0.188189
H	1.973308	2.986662	0.402561
H	2.222471	-2.816710	0.946494
H	2.147829	-3.509685	-0.673114
H	4.326792	-2.349053	-1.243136
H	4.430369	-1.774076	0.430643
H	4.472461	-3.497052	0.085541

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	P2	1.917405
P2	O4	1.624983
P2	O3	1.584276
P2	O5	1.588767
O3	C13	1.455007
O4	C14	1.361767
O5	C19	1.440413
N6	C15	1.322518
N6	C12	1.327047
N7	C16	1.321463
N7	C12	1.328374
C8	C11	1.534166
C8	C9	1.532490
C8	C12	1.517499
C8	C10	1.525919
C9	H23	1.091980
C9	H21	1.091720
C9	H22	1.089832
C10	H24	1.091638
C10	H26	1.091093
C10	H25	1.090143
C11	H27	1.092026
C11	H29	1.091913
C11	H28	1.090793
C13	C18	1.513281
C13	H30	1.093336
C13	C17	1.511218
C14	C15	1.384029
C14	C16	1.387726
C15	H31	1.085625
C16	H32	1.083901
C17	H34	1.090079
C17	H35	1.090427
C17	H33	1.091252
C18	H37	1.090491
C18	H38	1.090881
C18	H36	1.091036
C19	C20	1.509047
C19	H40	1.088663
C19	H39	1.092026
C20	H41	1.090176
C20	H42	1.090761
C20	H43	1.090566

Solvation input


CPCM Dielectric	-0.01891336Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19573104	Eh
Nuclear Repulsion	1988.64582394	Eh
Electronic Energy	-3572.84155498	Eh
One Electron Energy	-6126.34858565	Eh
Two Electron Energy	2553.50703068	Eh
Potential Energy	-3163.10598983	Eh
Kinetic Energy	1578.91025880	Eh
Virial Ratio	2.00334754
Dispersion correction	-0.020575227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.06857	8.83208	1.76351
y	0.40115	-0.49460	-0.09346
z	-2.34847	1.75958	-0.58889
μ [Debye]			4.73177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19573104	Eh
Final Single Point Energy	-1584.21630626
CPCM Dielectric	-0.01891336	Eh
Nuclear Repulsion	1988.64582394	Eh
Dispersion correction	-0.020575227	Eh

Report data

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