Tebupirimfos_CONF397_water

Title:	Tebupirimfos_CONF397_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392810
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_CONF397_water
S	3.481656	-0.106448	1.758306
P	1.922772	0.027954	0.656489
O	1.774282	1.277246	-0.308673
O	0.583007	0.174864	1.567734
O	1.600647	-1.179274	-0.332534
N	-2.589970	-1.122325	0.435201
N	-2.524654	1.188385	0.012431
C	-4.532580	-0.086361	-0.588290
C	-5.489295	-0.414097	0.565320
C	-4.590600	-1.205062	-1.632859
C	-4.969517	1.221105	-1.242766
C	-3.129313	0.007554	-0.021967
C	2.889690	1.881681	-1.026036
C	-0.668695	0.121344	0.998415
C	-1.369909	-1.069355	0.937759
C	-1.300130	1.249505	0.519028
C	3.400697	0.957339	-2.109952
C	2.370425	3.191652	-1.572039
C	1.858214	-2.557876	0.017414
C	3.126005	-3.037096	-0.641563
H	-6.512893	-0.485670	0.192845
H	-5.467285	0.363536	1.331432
H	-5.241180	-1.363710	1.039780
H	-3.906608	-1.013133	-2.461939
H	-4.341551	-2.176275	-1.207665
H	-5.598859	-1.272160	-2.045174
H	-5.977048	1.102191	-1.644908
H	-4.317551	1.504091	-2.069934
H	-4.994210	2.049612	-0.535723
H	3.682511	2.074719	-0.298642
H	-0.939514	-1.990454	1.316514
H	-0.821324	2.221703	0.552764
H	4.180977	1.469018	-2.673925
H	3.842150	0.045304	-1.706078
H	2.606503	0.685330	-2.806282
H	3.181193	3.717815	-2.075417
H	1.998331	3.837705	-0.776702
H	1.570880	3.033877	-2.297570
H	1.909659	-2.675385	1.101213
H	0.992135	-3.116218	-0.334918
H	3.996917	-2.497164	-0.271097
H	3.266640	-4.095161	-0.419387
H	3.078134	-2.926258	-1.724768

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	1.913683
P2	O4	1.626936
P2	O5	1.593528
P2	O3	1.585660
O3	C13	1.457425
O4	C14	1.376135
O5	C19	1.445458
N6	C15	1.320575
N6	C12	1.332862
N7	C16	1.326588
N7	C12	1.327086
C8	C11	1.526014
C8	C12	1.516146
C8	C10	1.531660
C8	C9	1.534122
C9	H23	1.090155
C9	H21	1.091610
C9	H22	1.091845
C10	H24	1.091813
C10	H25	1.089068
C10	H26	1.091372
C11	H28	1.090572
C11	H29	1.089469
C11	H27	1.091319
C13	C18	1.511218
C13	H30	1.093129
C13	C17	1.513410
C14	C16	1.378865
C14	C15	1.383165
C15	H31	1.084951
C16	H32	1.084233
C17	H34	1.090781
C17	H33	1.090283
C17	H35	1.090692
C18	H37	1.090137
C18	H36	1.089762
C18	H38	1.091128
C19	H39	1.091364
C19	H40	1.089025
C19	C20	1.507049
C20	H41	1.089614
C20	H43	1.089913
C20	H42	1.090249

Solvation input


CPCM Dielectric	-0.02384041Eh
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	-1584.18564878	Eh
Nuclear Repulsion	2011.70175582	Eh
Electronic Energy	-3595.88740459	Eh
One Electron Energy	-6172.24614541	Eh
Two Electron Energy	2576.35874082	Eh
Potential Energy	-3163.10307565	Eh
Kinetic Energy	1578.91742688	Eh
Virial Ratio	2.00333660
Dispersion correction	-0.021452223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.74267	15.02208	0.27941
y	-1.71412	1.26520	-0.44892
z	-19.74463	18.36886	-1.37577
μ [Debye]			3.74634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18564878	Eh
Final Single Point Energy	-1584.207101
CPCM Dielectric	-0.02384041	Eh
Nuclear Repulsion	2011.70175582	Eh
Dispersion correction	-0.021452223	Eh

Report data

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