Tebupirimfos_CONF272_water

Title:	Tebupirimfos_CONF272_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392852
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_CONF272_water
S	1.446395	1.638392	1.667616
P	1.986517	0.256998	0.459067
O	3.229133	0.519307	-0.488151
O	0.865204	-0.149856	-0.660541
O	2.362419	-1.102351	1.182826
N	-2.337982	-0.869736	0.893200
N	-2.667783	0.138343	-1.199214
C	-4.626402	-0.508530	0.089428
C	-5.013013	-1.091524	1.445650
C	-5.178927	-1.416220	-1.015934
C	-5.240756	0.889203	-0.042071
C	-3.121644	-0.407373	-0.070815
C	3.602975	1.831253	-0.998463
C	-0.473554	-0.234463	-0.406374
C	-1.023694	-0.790719	0.732340
C	-1.360931	0.229165	-1.363282
C	4.993478	1.673282	-1.567267
C	2.600660	2.318508	-2.021635
C	2.764985	-2.310179	0.485133
C	1.627996	-3.295100	0.397479
H	-4.652286	-0.481108	2.273880
H	-4.633660	-2.103887	1.584332
H	-6.100940	-1.136145	1.520265
H	-4.972783	-1.018763	-2.009586
H	-4.752604	-2.419500	-0.957458
H	-6.261724	-1.510221	-0.914873
H	-6.322565	0.832223	0.090205
H	-5.048851	1.328720	-1.020304
H	-4.850143	1.569565	0.717092
H	3.628843	2.518189	-0.148832
H	-0.412374	-1.189518	1.533861
H	-0.996287	0.678027	-2.281429
H	5.693194	1.304738	-0.817219
H	5.000959	0.991004	-2.418530
H	5.353914	2.642443	-1.910379
H	2.498348	1.612005	-2.846266
H	2.944257	3.267654	-2.432795
H	1.617100	2.493359	-1.584340
H	3.156695	-2.073888	-0.504799
H	3.585986	-2.715720	1.073578
H	0.818880	-2.937268	-0.238094
H	2.004753	-4.221290	-0.037635
H	1.223768	-3.531210	1.381589

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	1.913262
P2	O5	1.585232
P2	O4	1.635969
P2	O3	1.584337
O3	C13	1.456495
O4	C14	1.365296
O5	C19	1.451786
N6	C15	1.326451
N6	C12	1.325606
N7	C12	1.333072
N7	C16	1.320238
C8	C12	1.516643
C8	C11	1.532443
C8	C10	1.533300
C8	C9	1.526004
C9	H22	1.089963
C9	H23	1.091395
C9	H21	1.090274
C10	H24	1.089868
C10	H26	1.091558
C10	H25	1.091669
C11	H29	1.091696
C11	H27	1.091354
C11	H28	1.089469
C13	C17	1.510626
C13	H30	1.092897
C13	C18	1.512922
C14	C16	1.384941
C14	C15	1.381573
C15	H31	1.084061
C16	H32	1.085097
C17	H34	1.090967
C17	H33	1.089954
C17	H35	1.089455
C18	H37	1.089949
C18	H38	1.090500
C18	H36	1.090702
C19	H40	1.088473
C19	H39	1.090521
C19	C20	1.506817
C20	H41	1.089342
C20	H42	1.090458
C20	H43	1.089780

Solvation input


CPCM Dielectric	-0.02500024Eh
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	-1584.18563242	Eh
Nuclear Repulsion	2006.92066467	Eh
Electronic Energy	-3591.10629710	Eh
One Electron Energy	-6162.75044774	Eh
Two Electron Energy	2571.64415064	Eh
Potential Energy	-3163.09115697	Eh
Kinetic Energy	1578.90552455	Eh
Virial Ratio	2.00334416
Dispersion correction	-0.021520021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.77818	14.31428	1.53610
y	-5.68884	4.75688	-0.93196
z	-9.91192	8.17667	-1.73525
μ [Debye]			6.34902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18563242	Eh
Final Single Point Energy	-1584.20715244
CPCM Dielectric	-0.02500024	Eh
Nuclear Repulsion	2006.92066467	Eh
Dispersion correction	-0.021520021	Eh

Report data

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