Tebupirimfos_CONF137_octanol

Title:	Tebupirimfos_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393082
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_CONF137_octanol
S	1.721394	-0.912326	1.779361
P	1.843368	-0.351087	-0.050570
O	2.085191	1.186842	-0.351721
O	0.517133	-0.603766	-0.953177
O	2.934690	-1.052925	-0.962380
N	-3.045034	-0.892404	-0.868289
N	-2.445412	0.905485	0.511312
C	-4.820650	0.364907	0.208008
C	-5.501550	0.699247	-1.124837
C	-5.031444	1.518774	1.183469
C	-5.443668	-0.908986	0.789944
C	-3.346904	0.118234	-0.054230
C	3.194000	1.912700	0.255342
C	-0.766989	-0.334664	-0.587327
C	-1.773528	-1.121228	-1.128299
C	-1.162587	0.691224	0.250526
C	3.904641	2.645075	-0.859232
C	2.638972	2.829937	1.320681
C	3.416066	-2.396120	-0.738429
C	4.765261	-2.362541	-0.068678
H	-5.083181	1.602849	-1.573313
H	-6.568122	0.872694	-0.968238
H	-5.399506	-0.111903	-1.846387
H	-4.624518	2.457389	0.806095
H	-6.100663	1.666089	1.347658
H	-4.573728	1.324487	2.154290
H	-5.350165	-1.753813	0.107459
H	-6.507103	-0.752128	0.981102
H	-4.976009	-1.187453	1.736646
H	3.884588	1.198650	0.715189
H	-1.531731	-1.945053	-1.792804
H	-0.453926	1.368326	0.714545
H	3.241421	3.358181	-1.351670
H	4.750758	3.199437	-0.452425
H	4.289861	1.952651	-1.608409
H	1.922867	3.538262	0.900760
H	3.450451	3.400295	1.773691
H	2.147818	2.265263	2.113347
H	2.696981	-2.966367	-0.147592
H	3.473263	-2.854891	-1.724864
H	5.488285	-1.794375	-0.654633
H	4.704493	-1.928217	0.929487
H	5.143283	-3.380745	0.031425

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	1.917945
P2	O4	1.624021
P2	O3	1.585685
P2	O5	1.585862
O3	C13	1.457687
O4	C14	1.362069
O5	C19	1.444316
N6	C12	1.332369
N6	C15	1.317837
N7	C16	1.326483
N7	C12	1.323741
C8	C9	1.533585
C8	C10	1.525571
C8	C12	1.517084
C8	C11	1.532842
C9	H21	1.092090
C9	H22	1.091871
C9	H23	1.090418
C10	H24	1.090412
C10	H25	1.091737
C10	H26	1.090754
C11	H27	1.090074
C11	H28	1.091806
C11	H29	1.092014
C13	H30	1.094641
C13	C17	1.511178
C13	C18	1.511399
C14	C15	1.387247
C14	C16	1.382368
C15	H31	1.085689
C16	H32	1.084427
C17	H34	1.090286
C17	H35	1.090464
C17	H33	1.091273
C18	H37	1.090424
C18	H36	1.091267
C18	H38	1.090141
C19	C20	1.506659
C19	H40	1.089402
C19	H39	1.091491
C20	H42	1.090258
C20	H43	1.090716
C20	H41	1.090376

Solvation input


CPCM Dielectric	-0.01920832Eh
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	-1584.19572244	Eh
Nuclear Repulsion	1984.09769949	Eh
Electronic Energy	-3568.29342193	Eh
One Electron Energy	-6117.27768942	Eh
Two Electron Energy	2548.98426749	Eh
Potential Energy	-3163.10798059	Eh
Kinetic Energy	1578.91225816	Eh
Virial Ratio	2.00334627
Dispersion correction	-0.020457466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.16549	9.03635	1.87086
y	8.87901	-8.78055	0.09846
z	1.37838	-2.08045	-0.70207
μ [Debye]			5.08533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19572244	Eh
Final Single Point Energy	-1584.2161799
CPCM Dielectric	-0.01920832	Eh
Nuclear Repulsion	1984.09769949	Eh
Dispersion correction	-0.020457466	Eh

Report data

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