Tebupirimfos_CONF144_water

Title:	Tebupirimfos_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392896
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_CONF144_water
S	3.531419	-0.443756	1.626832
P	2.071288	0.101096	0.514081
O	2.161691	1.523365	-0.183908
O	0.707102	0.297232	1.371100
O	1.684818	-0.852422	-0.702065
N	-2.747420	-0.654256	1.239713
N	-2.262584	0.539631	-0.721141
C	-4.540497	-0.287640	-0.361950
C	-5.390271	0.633413	0.523364
C	-4.989216	-1.738883	-0.167043
C	-4.743642	0.099348	-1.824658
C	-3.093963	-0.131696	0.063551
C	3.274587	1.869773	-1.062186
C	-0.565583	0.173491	0.874253
C	-1.496794	-0.511429	1.636332
C	-1.006558	0.699410	-0.324175
C	2.715687	2.100534	-2.447322
C	3.953258	3.084272	-0.473799
C	1.857557	-2.285553	-0.681751
C	0.778957	-2.980470	0.110156
H	-5.089716	1.677306	0.414632
H	-5.309741	0.367146	1.577787
H	-6.442083	0.559274	0.240682
H	-4.931982	-2.049899	0.874974
H	-6.025869	-1.850687	-0.489633
H	-4.382656	-2.426988	-0.759169
H	-5.791359	-0.045472	-2.093909
H	-4.143890	-0.516493	-2.496341
H	-4.497990	1.143076	-2.016673
H	3.983894	1.037210	-1.088470
H	-1.217501	-0.943402	2.591608
H	-0.357729	1.265711	-0.982411
H	2.235375	1.203674	-2.838587
H	1.989373	2.914703	-2.449555
H	3.524328	2.369260	-3.126833
H	4.338018	2.876459	0.524741
H	3.267469	3.930746	-0.415287
H	4.794648	3.375957	-1.102109
H	1.825704	-2.582280	-1.728307
H	2.849738	-2.521535	-0.293553
H	0.918447	-4.058139	0.020528
H	0.823141	-2.730979	1.171220
H	-0.215267	-2.740487	-0.267159

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	1.914957
P2	O4	1.622946
P2	O5	1.592974
P2	O3	1.586887
O3	C13	1.459421
O4	C14	1.371822
O5	C19	1.443647
N6	C12	1.332861
N6	C15	1.319762
N7	C16	1.326918
N7	C12	1.325750
C8	C12	1.515860
C8	C10	1.531484
C8	C11	1.526611
C8	C9	1.534352
C9	H23	1.091657
C9	H21	1.091727
C9	H22	1.090500
C10	H25	1.091427
C10	H26	1.091795
C10	H24	1.088947
C11	H27	1.091412
C11	H29	1.089304
C11	H28	1.090927
C13	H30	1.094061
C13	C18	1.510563
C13	C17	1.511364
C14	C16	1.381043
C14	C15	1.384570
C15	H31	1.084969
C16	H32	1.083951
C17	H35	1.089885
C17	H34	1.091058
C17	H33	1.090021
C18	H36	1.090096
C18	H37	1.090985
C18	H38	1.089858
C19	C20	1.507781
C19	H39	1.088274
C19	H40	1.091242
C20	H43	1.090156
C20	H42	1.090896
C20	H41	1.090349

Solvation input


CPCM Dielectric	-0.02308984Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.18515749	Eh
Nuclear Repulsion	2016.01499352	Eh
Electronic Energy	-3600.20015101	Eh
One Electron Energy	-6180.64788654	Eh
Two Electron Energy	2580.44773553	Eh
Potential Energy	-3163.09054888	Eh
Kinetic Energy	1578.90539139	Eh
Virial Ratio	2.00334394
Dispersion correction	-0.022071804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.85678	19.08524	0.22845
y	-0.58958	0.27182	-0.31776
z	-15.52656	13.87903	-1.64753
μ [Debye]			4.30421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18515749	Eh
Final Single Point Energy	-1584.2072293
CPCM Dielectric	-0.02308984	Eh
Nuclear Repulsion	2016.01499352	Eh
Dispersion correction	-0.022071804	Eh

Report data

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