Tebupirimfos_CONF34_water

Title:	Tebupirimfos_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392832
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_CONF34_water
S	1.795702	-0.484073	1.833091
P	1.934465	-0.296576	-0.073623
O	1.894036	1.146255	-0.723113
O	0.717672	-0.995333	-0.910198
O	3.179834	-0.981054	-0.783729
N	-2.470084	0.691267	-1.085093
N	-2.573400	-0.960678	0.583407
C	-4.545290	0.432931	0.144840
C	-5.369233	0.174387	-1.122358
C	-4.586047	1.927205	0.483250
C	-5.152606	-0.354783	1.301931
C	-3.109662	0.026309	-0.123315
C	2.541724	2.363489	-0.243464
C	-0.579616	-0.641745	-0.634931
C	-1.215342	0.365679	-1.338730
C	-1.315304	-1.295398	0.332025
C	1.691719	3.020302	0.821568
C	3.972782	2.126194	0.187291
C	3.842920	-2.151252	-0.255443
C	3.051014	-3.412741	-0.489352
H	-5.349279	-0.880931	-1.401133
H	-5.003418	0.754498	-1.969048
H	-6.410508	0.453253	-0.952506
H	-4.197216	2.539615	-0.329388
H	-5.615483	2.237231	0.670250
H	-4.005244	2.147701	1.380914
H	-5.171354	-1.426471	1.105996
H	-6.182642	-0.029477	1.455840
H	-4.613892	-0.192758	2.235702
H	2.544066	2.992424	-1.133856
H	-0.704019	0.907520	-2.127040
H	-0.887069	-2.109640	0.905322
H	2.097462	4.008805	1.037832
H	0.664222	3.151179	0.481410
H	1.683766	2.448049	1.748099
H	4.428031	3.089711	0.416239
H	4.562954	1.664541	-0.603617
H	4.038534	1.511366	1.085510
H	4.796163	-2.185904	-0.778936
H	4.044618	-2.000882	0.806476
H	2.824881	-3.554353	-1.545820
H	3.645635	-4.264156	-0.157504
H	2.118254	-3.423884	0.075087

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	1.920929
P2	O3	1.582793
P2	O4	1.633617
P2	O5	1.588617
O3	C13	1.459870
O4	C14	1.372499
O5	C19	1.445037
N6	C15	1.320877
N6	C12	1.332759
N7	C16	1.325909
N7	C12	1.327093
C8	C9	1.533466
C8	C10	1.532657
C8	C12	1.516007
C8	C11	1.525839
C9	H22	1.089602
C9	H23	1.091270
C9	H21	1.091700
C10	H24	1.089319
C10	H25	1.091249
C10	H26	1.091674
C11	H29	1.090134
C11	H28	1.091094
C11	H27	1.089613
C13	H30	1.090120
C13	C18	1.513204
C13	C17	1.512681
C14	C16	1.379675
C14	C15	1.383613
C15	H31	1.084655
C16	H32	1.083995
C17	H34	1.090223
C17	H33	1.090200
C17	H35	1.089035
C18	H36	1.089970
C18	H37	1.089478
C18	H38	1.090474
C19	H40	1.091314
C19	C20	1.507708
C19	H39	1.088080
C20	H41	1.089640
C20	H42	1.090232
C20	H43	1.090301

Solvation input


CPCM Dielectric	-0.02124896Eh
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	-1584.18223863	Eh
Nuclear Repulsion	2022.25961238	Eh
Electronic Energy	-3606.44185101	Eh
One Electron Energy	-6194.01248510	Eh
Two Electron Energy	2587.57063408	Eh
Potential Energy	-3163.10574695	Eh
Kinetic Energy	1578.92350832	Eh
Virial Ratio	2.00333058
Dispersion correction	-0.021422256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.70965	13.30216	1.59251
y	7.80451	-7.41364	0.39088
z	2.10343	-2.76379	-0.66036
μ [Debye]			4.49328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18223863	Eh
Final Single Point Energy	-1584.20366089
CPCM Dielectric	-0.02124896	Eh
Nuclear Repulsion	2022.25961238	Eh
Dispersion correction	-0.021422256	Eh

Report data

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