Tebupirimfos_CONF113_octanol

Title:	Tebupirimfos_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393094
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_CONF113_octanol
S	1.825220	0.084295	2.014577
P	1.874952	-0.339135	0.145215
O	2.046833	0.854461	-0.882529
O	0.540910	-1.045722	-0.454533
O	2.957363	-1.383452	-0.355293
N	-3.027198	-1.209264	-0.449386
N	-2.424728	0.982530	0.116712
C	-4.799774	0.392687	0.018668
C	-5.266644	-0.136230	1.381961
C	-5.614372	-0.280264	-1.088688
C	-5.024205	1.902144	-0.041759
C	-3.329627	0.046229	-0.125232
C	2.766200	2.081160	-0.591022
C	-0.742695	-0.617486	-0.307490
C	-1.754022	-1.538958	-0.537811
C	-1.140242	0.665400	0.026594
C	4.257168	1.822847	-0.567162
C	2.351250	3.068366	-1.657393
C	3.439019	-2.488479	0.436723
C	4.941859	-2.423106	0.516543
H	-6.324774	0.087813	1.532321
H	-4.710625	0.323170	2.201837
H	-5.142024	-1.217956	1.456122
H	-5.289249	0.040074	-2.080662
H	-5.542425	-1.366337	-1.047967
H	-6.668143	-0.013880	-0.986569
H	-6.091958	2.116145	0.034553
H	-4.670562	2.328797	-0.982224
H	-4.524572	2.428899	0.770673
H	2.437921	2.439460	0.388740
H	-1.514470	-2.563088	-0.807338
H	-0.432497	1.462962	0.222280
H	4.599842	1.387622	-1.507103
H	4.786968	2.763920	-0.417198
H	4.544032	1.158175	0.249084
H	2.657716	2.735796	-2.650601
H	2.821508	4.032542	-1.465682
H	1.271317	3.220611	-1.660673
H	2.997382	-2.461596	1.434846
H	3.104110	-3.402367	-0.054425
H	5.273527	-1.520941	1.031816
H	5.310157	-3.283550	1.075962
H	5.398306	-2.448664	-0.473632

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	1.917363
P2	O4	1.624386
P2	O3	1.584447
P2	O5	1.585156
O3	C13	1.451639
O4	C14	1.361121
O5	C19	1.442348
N6	C12	1.331466
N6	C15	1.318140
N7	C12	1.324401
N7	C16	1.326121
C8	C12	1.517258
C8	C11	1.527246
C8	C9	1.535021
C8	C10	1.530578
C9	H23	1.091403
C9	H22	1.091972
C9	H21	1.091990
C10	H25	1.089215
C10	H26	1.091706
C10	H24	1.091940
C11	H27	1.091658
C11	H28	1.091591
C11	H29	1.089564
C13	H30	1.093654
C13	C17	1.513367
C13	C18	1.511260
C14	C15	1.387422
C14	C16	1.383999
C15	H31	1.085759
C16	H32	1.084113
C17	H35	1.091026
C17	H34	1.090319
C17	H33	1.091025
C18	H36	1.091323
C18	H38	1.090617
C18	H37	1.089739
C19	C20	1.506377
C19	H40	1.090221
C19	H39	1.091795
C20	H41	1.090601
C20	H42	1.090393
C20	H43	1.090616

Solvation input


CPCM Dielectric	-0.01914923Eh
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	-1584.19548878	Eh
Nuclear Repulsion	1983.12230093	Eh
Electronic Energy	-3567.31778972	Eh
One Electron Energy	-6115.25893146	Eh
Two Electron Energy	2547.94114174	Eh
Potential Energy	-3163.11110043	Eh
Kinetic Energy	1578.91561165	Eh
Virial Ratio	2.00334399
Dispersion correction	-0.020383916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.29751	8.91018	1.61267
y	7.87706	-7.96234	-0.08528
z	-3.92297	3.32747	-0.59550
μ [Debye]			4.37499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19548878	Eh
Final Single Point Energy	-1584.2158727
CPCM Dielectric	-0.01914923	Eh
Nuclear Repulsion	1983.12230093	Eh
Dispersion correction	-0.020383916	Eh

Report data

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