Tebupirimfos_CONF218_water

Title:	Tebupirimfos_CONF218_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392863
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_CONF218_water
S	1.952835	-0.136311	1.900710
P	1.962244	0.146143	0.002740
O	3.176621	0.944633	-0.627491
O	0.722281	1.041063	-0.570552
O	1.888953	-1.134014	-0.933848
N	-2.448224	-0.555749	-1.240298
N	-2.522526	0.424132	0.895051
C	-4.477875	-0.787190	0.119274
C	-5.006433	-1.537718	-1.099601
C	-5.400328	0.401186	0.411814
C	-4.468879	-1.737272	1.322734
C	-3.065942	-0.278834	-0.098882
C	3.932921	1.959937	0.094245
C	-0.562788	0.587375	-0.403455
C	-1.200432	-0.132216	-1.392227
C	-1.283109	0.856899	0.747029
C	5.210506	2.165211	-0.685129
C	3.118913	3.227242	0.235005
C	1.924584	-2.495522	-0.450140
C	0.538024	-3.009860	-0.162552
H	-6.020593	-1.885396	-0.895652
H	-4.402657	-2.412667	-1.340500
H	-5.049157	-0.904692	-1.986318
H	-5.098486	0.940253	1.309110
H	-5.412986	1.108004	-0.420195
H	-6.422566	0.049739	0.563254
H	-5.471918	-2.133334	1.491420
H	-4.153181	-1.234167	2.236273
H	-3.801642	-2.585148	1.155377
H	4.167286	1.558174	1.083253
H	-0.702592	-0.362110	-2.327900
H	-0.852492	1.440597	1.553004
H	5.772250	1.236534	-0.784428
H	5.012323	2.563552	-1.681077
H	5.841288	2.880081	-0.157569
H	2.815311	3.614983	-0.738032
H	3.724165	3.988828	0.726832
H	2.228730	3.078397	0.847118
H	2.399042	-3.065808	-1.246589
H	2.560716	-2.558619	0.433411
H	0.054794	-2.444928	0.635241
H	-0.095170	-2.976575	-1.048795
H	0.606960	-4.049716	0.158591

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	1.918895
P2	O4	1.633112
P2	O3	1.584137
P2	O5	1.587882
O3	C13	1.457304
O4	C14	1.373010
O5	C19	1.445319
N6	C12	1.327060
N6	C15	1.326442
N7	C16	1.321118
N7	C12	1.333179
C8	C11	1.533314
C8	C9	1.525884
C8	C12	1.516434
C8	C10	1.532559
C9	H22	1.090006
C9	H23	1.090328
C9	H21	1.091327
C10	H26	1.091522
C10	H25	1.091783
C10	H24	1.089423
C11	H28	1.089648
C11	H27	1.091516
C11	H29	1.091837
C13	H30	1.092921
C13	C18	1.512774
C13	C17	1.510558
C14	C15	1.379156
C14	C16	1.383878
C15	H31	1.084518
C16	H32	1.084311
C17	H35	1.089608
C17	H33	1.089889
C17	H34	1.090809
C18	H37	1.090063
C18	H38	1.090533
C18	H36	1.090559
C19	H39	1.088424
C19	C20	1.506585
C19	H40	1.090554
C20	H42	1.089711
C20	H41	1.090474
C20	H43	1.090498

Solvation input


CPCM Dielectric	-0.02102514Eh
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	-1584.18558097	Eh
Nuclear Repulsion	2022.05942036	Eh
Electronic Energy	-3606.24500133	Eh
One Electron Energy	-6193.28181634	Eh
Two Electron Energy	2587.03681501	Eh
Potential Energy	-3163.10985751	Eh
Kinetic Energy	1578.92427653	Eh
Virial Ratio	2.00333221
Dispersion correction	-0.021845881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.61393	14.67208	1.05815
y	-3.90619	3.83713	-0.06905
z	-0.84186	0.33513	-0.50674
μ [Debye]			2.98728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18558097	Eh
Final Single Point Energy	-1584.20742685
CPCM Dielectric	-0.02102514	Eh
Nuclear Repulsion	2022.05942036	Eh
Dispersion correction	-0.021845881	Eh

Report data

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