Tebupirimfos_CONF84_gas

Title:	Tebupirimfos_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393110
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_CONF84_gas
S	1.819879	-0.778379	1.883711
P	1.939966	-0.430372	0.005986
O	1.914375	1.086950	-0.463984
O	0.733028	-1.028652	-0.904263
O	3.197487	-1.018998	-0.768802
N	-2.375107	0.804190	-1.036007
N	-2.606787	-0.994065	0.460611
C	-4.517749	0.455269	0.100470
C	-4.883795	1.777335	-0.568618
C	-4.721046	0.573540	1.615326
C	-5.415028	-0.663388	-0.446811
C	-3.075629	0.076976	-0.176948
C	2.384799	2.176419	0.358741
C	-0.553861	-0.643197	-0.643778
C	-1.121986	0.448189	-1.271323
C	-1.357192	-1.349260	0.238133
C	3.898511	2.166798	0.433252
C	1.831020	3.442141	-0.259129
C	3.838862	-2.238406	-0.374064
C	3.023909	-3.462015	-0.725612
H	-4.260356	2.597189	-0.211445
H	-5.923010	2.024803	-0.344744
H	-4.773232	1.731926	-1.651164
H	-4.099125	1.364307	2.038796
H	-5.761634	0.818825	1.834616
H	-4.475832	-0.357160	2.124460
H	-6.464070	-0.433268	-0.252178
H	-5.185398	-1.619735	0.022467
H	-5.295375	-0.776129	-1.525918
H	1.970169	2.043685	1.362570
H	-0.555609	1.043445	-1.979998
H	-0.975311	-2.216495	0.766607
H	4.270310	1.270379	0.929594
H	4.342272	2.223166	-0.561115
H	4.245427	3.024708	1.009274
H	2.109437	4.301704	0.350161
H	0.743169	3.412049	-0.317015
H	2.226729	3.599355	-1.263267
H	4.789007	-2.237113	-0.906572
H	4.049444	-2.207371	0.697590
H	3.602680	-4.358544	-0.503417
H	2.104081	-3.512717	-0.143701
H	2.766357	-3.478909	-1.783726

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	1.913474
P2	O4	1.625790
P2	O3	1.588645
P2	O5	1.590011
O3	C13	1.443994
O4	C14	1.368397
O5	C19	1.433226
N6	C15	1.323791
N6	C12	1.325728
N7	C16	1.318009
N7	C12	1.331699
C8	C10	1.533006
C8	C9	1.526279
C8	C12	1.516501
C8	C11	1.534933
C9	H21	1.090142
C9	H23	1.089124
C9	H22	1.091480
C10	H25	1.091364
C10	H24	1.091524
C10	H26	1.088830
C11	H28	1.089748
C11	H29	1.091558
C11	H27	1.091479
C13	C17	1.515575
C13	H30	1.094170
C13	C18	1.513435
C14	C15	1.381196
C14	C16	1.386230
C15	H31	1.085050
C16	H32	1.084995
C17	H35	1.090028
C17	H33	1.090026
C17	H34	1.090352
C18	H36	1.089770
C18	H37	1.089806
C18	H38	1.090686
C19	H40	1.092589
C19	H39	1.089193
C19	C20	1.511606
C20	H43	1.089139
C20	H41	1.090005
C20	H42	1.089621

Total SCF energy

	Value	Units
Total Energy	-1584.17845751	Eh
Nuclear Repulsion	2017.08986539	Eh
Electronic Energy	-3601.26832290	Eh
One Electron Energy	-6182.84240438	Eh
Two Electron Energy	2581.57408148	Eh
Potential Energy	-3163.15882269	Eh
Kinetic Energy	1578.98036519	Eh
Virial Ratio	2.00329206
Dispersion correction	-0.021064761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.84473	12.95621	1.11148
y	9.10447	-8.94974	0.15473
z	-0.21154	-0.18241	-0.39395
μ [Debye]			3.02306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17845751	Eh
Final Single Point Energy	-1584.19952227
Nuclear Repulsion	2017.08986539	Eh
Dispersion correction	-0.021064761	Eh

Report data

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