Tebupirimfos_CONF317_water

Title:	Tebupirimfos_CONF317_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392837
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_CONF317_water
S	1.809248	0.142508	1.946181
P	1.949554	0.146049	0.031404
O	3.186043	0.873165	-0.636709
O	0.736610	0.923358	-0.740999
O	1.981781	-1.261019	-0.701507
N	-2.433507	-0.732386	-1.231883
N	-2.549142	0.572148	0.720410
C	-4.497141	-0.730450	0.094988
C	-5.408813	0.500453	0.145339
C	-4.539155	-1.452967	1.446956
C	-4.998686	-1.677806	-0.990565
C	-3.074625	-0.276256	-0.163816
C	3.654159	2.175340	-0.168459
C	-0.557931	0.515974	-0.536958
C	-1.178226	-0.344614	-1.416972
C	-1.302221	0.967826	0.538440
C	4.905731	1.964715	0.651223
C	3.877006	3.030744	-1.392638
C	1.934259	-2.533061	-0.016531
C	0.515815	-2.983183	0.216648
H	-6.441323	0.192564	0.319669
H	-5.382238	1.054340	-0.795145
H	-5.126581	1.183012	0.946451
H	-5.552990	-1.800978	1.652774
H	-3.881390	-2.324441	1.454237
H	-4.240048	-0.798785	2.265698
H	-5.012008	-1.207596	-1.974437
H	-6.020786	-1.982397	-0.758723
H	-4.393854	-2.582201	-1.060101
H	2.879522	2.628519	0.456099
H	-0.660037	-0.719982	-2.292644
H	-0.885541	1.669030	1.252927
H	5.694151	1.500463	0.056883
H	5.274958	2.926266	1.007936
H	4.711221	1.339357	1.522449
H	4.641942	2.602396	-2.042291
H	4.214400	4.020596	-1.086060
H	2.958435	3.154003	-1.966386
H	2.463398	-3.223491	-0.670937
H	2.488173	-2.468295	0.920679
H	-0.023562	-2.302322	0.876408
H	-0.035769	-3.076154	-0.718659
H	0.531798	-3.964616	0.692056

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	1.919914
P2	O4	1.634640
P2	O5	1.586833
P2	O3	1.582396
O3	C13	1.460839
O4	C14	1.372381
O5	C19	1.445525
N6	C12	1.326595
N6	C15	1.326784
N7	C16	1.320790
N7	C12	1.333333
C8	C10	1.533497
C8	C11	1.525600
C8	C12	1.515527
C8	C9	1.532581
C9	H21	1.091450
C9	H22	1.091791
C9	H23	1.089643
C10	H26	1.089843
C10	H24	1.091483
C10	H25	1.091868
C11	H29	1.090224
C11	H27	1.090541
C11	H28	1.091428
C13	C18	1.509964
C13	C17	1.510852
C13	H30	1.093392
C14	C15	1.378333
C14	C16	1.383697
C15	H31	1.084538
C16	H32	1.084344
C17	H33	1.091044
C17	H34	1.090024
C17	H35	1.089927
C18	H37	1.089785
C18	H36	1.091173
C18	H38	1.090024
C19	C20	1.506309
C19	H39	1.088544
C19	H40	1.090586
C20	H42	1.089811
C20	H41	1.090772
C20	H43	1.090632

Solvation input


CPCM Dielectric	-0.02130508Eh
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	-1584.18545543	Eh
Nuclear Repulsion	2020.08323767	Eh
Electronic Energy	-3604.26869310	Eh
One Electron Energy	-6189.24982022	Eh
Two Electron Energy	2584.98112713	Eh
Potential Energy	-3163.11663806	Eh
Kinetic Energy	1578.93118263	Eh
Virial Ratio	2.00332774
Dispersion correction	-0.021771970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.99928	13.91185	0.91257
y	-4.11961	4.10328	-0.01633
z	-0.31457	-0.21281	-0.52738
μ [Debye]			2.67938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18545543	Eh
Final Single Point Energy	-1584.2072274
CPCM Dielectric	-0.02130508	Eh
Nuclear Repulsion	2020.08323767	Eh
Dispersion correction	-0.021771970	Eh

Report data

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