Tebupirimfos_CONF429_water

Title:	Tebupirimfos_CONF429_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392799
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_CONF429_water
S	1.616642	0.052290	2.360723
P	1.821593	-0.500370	0.538842
O	1.874527	0.646027	-0.561943
O	0.622359	-1.416215	-0.079784
O	3.067311	-1.452977	0.318694
N	-2.765187	-0.634566	0.893929
N	-2.372256	0.239121	-1.252801
C	-4.565352	0.570423	-0.201684
C	-4.889782	1.311092	-1.495527
C	-4.730012	1.536845	0.976858
C	-5.540830	-0.600819	-0.040807
C	-3.147651	0.030711	-0.196570
C	2.409935	1.976553	-0.315114
C	-0.655797	-0.913374	-0.119978
C	-1.530818	-1.102139	0.935769
C	-1.130396	-0.226923	-1.217905
C	3.921133	1.931625	-0.282364
C	1.861903	2.858532	-1.411905
C	3.420945	-2.020372	-0.970383
C	4.921240	-2.099003	-1.058694
H	-5.916989	1.676962	-1.450055
H	-4.809801	0.666210	-2.370487
H	-4.241078	2.172870	-1.650584
H	-4.545997	1.048728	1.933380
H	-4.048726	2.385788	0.892456
H	-5.748407	1.929316	0.994059
H	-6.567563	-0.230324	-0.032943
H	-5.376741	-1.142717	0.889975
H	-5.450864	-1.310021	-0.865923
H	2.028525	2.312952	0.652499
H	-1.227724	-1.652828	1.819391
H	-0.507704	-0.060461	-2.089778
H	4.293618	1.301822	0.526654
H	4.328846	1.567704	-1.226734
H	4.308027	2.937014	-0.113377
H	2.176725	3.887410	-1.239910
H	0.771671	2.840297	-1.426358
H	2.230478	2.552867	-2.391990
H	2.967352	-3.009688	-1.031157
H	3.020521	-1.409862	-1.780825
H	5.374801	-1.108271	-1.025643
H	5.341029	-2.705057	-0.256120
H	5.196198	-2.563340	-2.005707

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	1.914860
P2	O4	1.630838
P2	O3	1.590206
P2	O5	1.583584
O3	C13	1.455296
O4	C14	1.374099
O5	C19	1.452141
N6	C12	1.333439
N6	C15	1.320622
N7	C12	1.326761
N7	C16	1.326888
C8	C12	1.516968
C8	C10	1.532986
C8	C9	1.525738
C8	C11	1.532725
C9	H22	1.089874
C9	H21	1.091367
C9	H23	1.089734
C10	H24	1.089520
C10	H26	1.091539
C10	H25	1.091778
C11	H27	1.091563
C11	H29	1.091732
C11	H28	1.089465
C13	H30	1.093121
C13	C17	1.512220
C13	C18	1.510356
C14	C16	1.379095
C14	C15	1.384159
C15	H31	1.084395
C16	H32	1.084259
C17	H33	1.090829
C17	H35	1.090436
C17	H34	1.091102
C18	H36	1.089626
C18	H37	1.090480
C18	H38	1.090800
C19	C20	1.504947
C19	H40	1.090815
C19	H39	1.090040
C20	H41	1.090119
C20	H43	1.089974
C20	H42	1.089793

Solvation input


CPCM Dielectric	-0.02429313Eh
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	-1584.18715473	Eh
Nuclear Repulsion	2007.00398737	Eh
Electronic Energy	-3591.19114210	Eh
One Electron Energy	-6162.95565210	Eh
Two Electron Energy	2571.76451001	Eh
Potential Energy	-3163.09780018	Eh
Kinetic Energy	1578.91064546	Eh
Virial Ratio	2.00334187
Dispersion correction	-0.021330389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.81602	9.20330	1.38728
y	11.98946	-11.71061	0.27884
z	-13.24590	11.13018	-2.11572
μ [Debye]			6.46964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18715473	Eh
Final Single Point Energy	-1584.20848512
CPCM Dielectric	-0.02429313	Eh
Nuclear Repulsion	2007.00398737	Eh
Dispersion correction	-0.021330389	Eh

Report data

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