Tebupirimfos_CONF120_gas

Title:	Tebupirimfos_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393221
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_CONF120_gas
S	1.888800	0.811853	1.716287
P	1.815732	0.524030	-0.179428
O	2.853952	1.236606	-1.136956
O	0.499243	1.096860	-0.938170
O	1.842949	-1.009055	-0.633095
N	-2.633656	0.494027	0.757715
N	-2.536772	-0.831007	-1.182094
C	-4.504662	-0.969165	0.276182
C	-5.486917	0.189240	0.483410
C	-4.359721	-1.753494	1.587253
C	-5.031740	-1.894883	-0.816701
C	-3.143351	-0.404003	-0.082897
C	4.249766	1.489531	-0.868408
C	-0.730481	0.585849	-0.630346
C	-1.441163	0.990080	0.490679
C	-1.336691	-0.342614	-1.453734
C	4.412141	2.741327	-0.028008
C	4.963688	0.282488	-0.287455
C	1.859108	-2.119634	0.273349
C	0.469864	-2.528013	0.704474
H	-6.466027	-0.197726	0.771131
H	-5.616988	0.767788	-0.432951
H	-5.146413	0.866544	1.265091
H	-5.325736	-2.160730	1.891131
H	-3.668892	-2.591019	1.473169
H	-3.991833	-1.117225	2.391726
H	-5.137295	-1.377170	-1.769916
H	-6.014040	-2.274630	-0.530367
H	-4.375004	-2.748303	-0.979972
H	4.651357	1.680658	-1.865134
H	-1.032445	1.724464	1.176186
H	-0.841514	-0.694108	-2.353296
H	4.046920	2.595698	0.987376
H	5.468084	3.008290	0.024705
H	3.877746	3.581568	-0.470270
H	6.033773	0.486459	-0.246227
H	4.820320	-0.603602	-0.905581
H	4.632214	0.064868	0.728287
H	2.349549	-2.923693	-0.275179
H	2.473146	-1.879060	1.143913
H	0.535310	-3.421249	1.326662
H	-0.008126	-1.748086	1.297338
H	-0.167490	-2.760335	-0.148115

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	1.918832
P2	O3	1.581937
P2	O4	1.623874
P2	O5	1.599032
O3	C13	1.443740
O4	C14	1.366788
O5	C19	1.433627
N6	C15	1.318869
N6	C12	1.331494
N7	C12	1.326086
N7	C16	1.323824
C8	C10	1.534629
C8	C11	1.526158
C8	C12	1.517074
C8	C9	1.532863
C9	H22	1.091492
C9	H23	1.088903
C9	H21	1.091413
C10	H26	1.089659
C10	H24	1.091498
C10	H25	1.091654
C11	H29	1.089167
C11	H27	1.089857
C11	H28	1.091379
C13	H30	1.091452
C13	C17	1.516453
C13	C18	1.517941
C14	C15	1.387504
C14	C16	1.381123
C15	H31	1.084569
C16	H32	1.085339
C17	H34	1.090442
C17	H33	1.088852
C17	H35	1.089577
C18	H36	1.090131
C18	H37	1.089858
C18	H38	1.090397
C19	C20	1.510841
C19	H39	1.089920
C19	H40	1.092154
C20	H43	1.089542
C20	H42	1.090068
C20	H41	1.090537

Total SCF energy

	Value	Units
Total Energy	-1584.17222406	Eh
Nuclear Repulsion	2036.08425313	Eh
Electronic Energy	-3620.25647719	Eh
One Electron Energy	-6220.78446496	Eh
Two Electron Energy	2600.52798777	Eh
Potential Energy	-3163.13878772	Eh
Kinetic Energy	1578.96656366	Eh
Virial Ratio	2.00329688
Dispersion correction	-0.022802142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.81629	11.00932	1.19303
y	-11.60487	11.10319	-0.50168
z	4.25731	-4.58881	-0.33150
μ [Debye]			3.39583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17222406	Eh
Final Single Point Energy	-1584.19502621
Nuclear Repulsion	2036.08425313	Eh
Dispersion correction	-0.022802142	Eh

Report data

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