Tebupirimfos_CONF182_gas

Title:	Tebupirimfos_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393197
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_CONF182_gas
S	1.662687	0.304815	1.985784
P	1.776396	0.055142	0.091512
O	3.046243	0.635824	-0.661969
O	0.590280	0.744722	-0.779412
O	1.709536	-1.439317	-0.452560
N	-2.748816	0.887372	0.580443
N	-2.640495	-0.848582	-1.000842
C	-4.764033	-0.385892	0.133231
C	-5.560756	0.877933	-0.214518
C	-4.955511	-0.710738	1.619595
C	-5.261747	-1.553923	-0.713655
C	-3.293950	-0.107736	-0.117153
C	3.623812	1.918119	-0.323006
C	-0.718976	0.435962	-0.528934
C	-1.473675	1.156401	0.383717
C	-1.360490	-0.581634	-1.207157
C	4.913668	1.675336	0.431585
C	3.815795	2.681337	-1.616317
C	2.209602	-2.548090	0.307269
C	3.720201	-2.578375	0.359945
H	-5.451742	1.138958	-1.268795
H	-5.232996	1.728874	0.381402
H	-6.622928	0.716817	-0.022084
H	-4.404833	-1.609130	1.904060
H	-4.616263	0.108497	2.252215
H	-6.011272	-0.889582	1.830749
H	-6.319545	-1.728152	-0.508876
H	-4.720817	-2.474103	-0.494350
H	-5.153250	-1.358791	-1.780024
H	2.931950	2.466118	0.324655
H	-1.031030	1.964533	0.956611
H	-0.831873	-1.186339	-1.936778
H	4.723553	1.141147	1.362076
H	5.615576	1.095852	-0.169584
H	5.386792	2.625121	0.681389
H	4.498695	2.156905	-2.285552
H	4.238089	3.664352	-1.407939
H	2.868399	2.824436	-2.134832
H	1.786531	-2.517783	1.313777
H	1.818932	-3.429878	-0.198789
H	4.119296	-1.742910	0.935001
H	4.046353	-3.497510	0.847211
H	4.155276	-2.552328	-0.638398

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	1.914036
P2	O4	1.625085
P2	O3	1.586643
P2	O5	1.591820
O3	C13	1.446638
O4	C14	1.368292
O5	C19	1.434149
N6	C15	1.317977
N6	C12	1.331935
N7	C16	1.323722
N7	C12	1.325429
C8	C12	1.516973
C8	C9	1.533933
C8	C10	1.533449
C8	C11	1.526182
C9	H22	1.089334
C9	H21	1.091567
C9	H23	1.091420
C10	H26	1.091422
C10	H24	1.091455
C10	H25	1.089240
C11	H27	1.091433
C11	H29	1.089491
C11	H28	1.089693
C13	C18	1.513939
C13	C17	1.513962
C13	H30	1.094733
C14	C15	1.386194
C14	C16	1.380952
C15	H31	1.084997
C16	H32	1.085104
C17	H34	1.090817
C17	H35	1.090110
C17	H33	1.089640
C18	H37	1.089987
C18	H36	1.090531
C18	H38	1.089447
C19	C20	1.511821
C19	H40	1.089159
C19	H39	1.092230
C20	H42	1.090235
C20	H41	1.089939
C20	H43	1.089338

Total SCF energy

	Value	Units
Total Energy	-1584.17831050	Eh
Nuclear Repulsion	1997.74246944	Eh
Electronic Energy	-3581.92077994	Eh
One Electron Energy	-6144.16146383	Eh
Two Electron Energy	2562.24068389	Eh
Potential Energy	-3163.14947790	Eh
Kinetic Energy	1578.97116739	Eh
Virial Ratio	2.00329781
Dispersion correction	-0.020701264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.84246	7.08274	1.24028
y	-2.17980	2.11268	-0.06713
z	-1.03026	0.58721	-0.44305
μ [Debye]			3.35199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1783105	Eh
Final Single Point Energy	-1584.19901177
Nuclear Repulsion	1997.74246944	Eh
Dispersion correction	-0.020701264	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License