Tebupirimfos_CONF434_octanol

Title:	Tebupirimfos_CONF434_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392976
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_CONF434_octanol
S	1.615746	-0.397535	2.411838
P	1.923966	-0.594690	0.531826
O	2.041035	0.733378	-0.334650
O	0.743857	-1.373679	-0.284230
O	3.166479	-1.511792	0.190153
N	-2.230781	0.481372	-1.158798
N	-2.692238	-0.889701	0.690703
C	-4.474540	0.517001	-0.163988
C	-4.760593	1.530865	-1.268093
C	-4.701077	1.178900	1.201118
C	-5.427696	-0.674216	-0.313797
C	-3.045024	0.012951	-0.223267
C	2.384287	2.040165	0.200490
C	-0.534588	-0.886629	-0.257816
C	-0.981953	0.037098	-1.181179
C	-1.450399	-1.335264	0.680158
C	3.881694	2.146199	0.386897
C	1.831790	3.054986	-0.773339
C	3.927746	-1.499450	-1.039192
C	3.158147	-1.997813	-2.237949
H	-5.795246	1.870367	-1.191170
H	-4.627251	1.104503	-2.263079
H	-4.119644	2.410317	-1.195402
H	-4.030615	2.027586	1.350845
H	-5.724941	1.550833	1.272760
H	-4.543695	0.477667	2.021022
H	-5.286156	-1.408755	0.479160
H	-5.290151	-1.181614	-1.270952
H	-6.463572	-0.332290	-0.269252
H	1.884873	2.148802	1.166811
H	-0.329629	0.417539	-1.960392
H	-1.170836	-2.074719	1.423485
H	4.411991	2.021306	-0.558532
H	4.130139	3.131545	0.781996
H	4.256222	1.408362	1.098076
H	2.043471	4.060352	-0.409615
H	0.750002	2.961655	-0.876329
H	2.286821	2.952475	-1.759802
H	4.320269	-0.496065	-1.211406
H	4.773560	-2.152333	-0.830648
H	3.855021	-2.107925	-3.070058
H	2.708776	-2.973589	-2.052047
H	2.379933	-1.304261	-2.555439

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	1.915285
P2	O4	1.632614
P2	O3	1.590047
P2	O5	1.581662
O3	C13	1.453234
O4	C14	1.368334
O5	C19	1.446018
N6	C12	1.325756
N6	C15	1.325689
N7	C12	1.332134
N7	C16	1.319394
C8	C10	1.533931
C8	C9	1.526039
C8	C12	1.516937
C8	C11	1.532954
C9	H22	1.090670
C9	H21	1.091644
C9	H23	1.090658
C10	H26	1.090293
C10	H25	1.091680
C10	H24	1.091882
C11	H28	1.092024
C11	H29	1.091759
C11	H27	1.090120
C13	H30	1.093157
C13	C17	1.512686
C13	C18	1.511111
C14	C15	1.380582
C14	C16	1.385561
C15	H31	1.085097
C16	H32	1.085119
C17	H34	1.090291
C17	H35	1.091078
C17	H33	1.091169
C18	H36	1.089892
C18	H37	1.090680
C18	H38	1.091179
C19	H40	1.088645
C19	C20	1.509194
C19	H39	1.091107
C20	H41	1.090946
C20	H43	1.089693
C20	H42	1.090244

Solvation input


CPCM Dielectric	-0.02146109Eh
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	-1584.19512426	Eh
Nuclear Repulsion	2022.18317918	Eh
Electronic Energy	-3606.37830344	Eh
One Electron Energy	-6193.25185154	Eh
Two Electron Energy	2586.87354810	Eh
Potential Energy	-3163.10537741	Eh
Kinetic Energy	1578.91025315	Eh
Virial Ratio	2.00334716
Dispersion correction	-0.021940078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.05607	12.59440	1.53833
y	14.58817	-13.71601	0.87216
z	-12.25050	10.39952	-1.85098
μ [Debye]			6.50683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19512426	Eh
Final Single Point Energy	-1584.21706434
CPCM Dielectric	-0.02146109	Eh
Nuclear Repulsion	2022.18317918	Eh
Dispersion correction	-0.021940078	Eh

Report data

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