Tebupirimfos_CONF128_gas

Title:	Tebupirimfos_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393214
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_CONF128_gas
S	1.907642	0.171715	1.750346
P	1.982744	0.153057	-0.166798
O	3.179044	0.861152	-0.921797
O	0.723643	0.878883	-0.908849
O	1.985268	-1.280002	-0.860839
N	-2.439954	-0.842339	-1.134228
N	-2.486781	0.602405	0.720286
C	-4.457068	-0.731530	0.254620
C	-4.972339	-1.780154	-0.726583
C	-5.360552	0.506522	0.202865
C	-4.469350	-1.308188	1.675610
C	-3.040490	-0.305815	-0.081837
C	3.831090	2.101649	-0.562159
C	-0.548206	0.470336	-0.615434
C	-1.201189	-0.457964	-1.401590
C	-1.252758	0.986483	0.462838
C	2.853761	3.203621	-0.199116
C	4.873567	1.855389	0.511351
C	2.090076	-2.515467	-0.137477
C	0.727903	-3.060651	0.220188
H	-5.989763	-2.065772	-0.453627
H	-4.357932	-2.679905	-0.719859
H	-4.991371	-1.405433	-1.749385
H	-5.023485	1.272627	0.899879
H	-5.379739	0.941771	-0.797814
H	-6.384639	0.234717	0.464832
H	-5.482122	-1.610955	1.947501
H	-4.126612	-0.575318	2.404705
H	-3.829387	-2.189050	1.753167
H	4.336410	2.379645	-1.488671
H	-0.713343	-0.895797	-2.266505
H	-0.802514	1.722184	1.120471
H	2.339923	2.999333	0.740216
H	3.405897	4.135511	-0.075135
H	2.111562	3.359702	-0.980668
H	4.415307	1.601005	1.465767
H	5.471249	2.756865	0.649853
H	5.548722	1.049471	0.225311
H	2.623379	-3.192267	-0.804551
H	2.695982	-2.374946	0.759673
H	0.106703	-3.202420	-0.663648
H	0.840987	-4.029303	0.708017
H	0.206663	-2.398119	0.910754

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	1.918705
P2	O4	1.631808
P2	O5	1.592281
P2	O3	1.581947
O3	C13	1.446837
O4	C14	1.367700
O5	C19	1.435483
N6	C12	1.325152
N6	C15	1.324298
N7	C16	1.317804
N7	C12	1.332238
C8	C11	1.533590
C8	C9	1.525738
C8	C12	1.516948
C8	C10	1.533537
C9	H21	1.091437
C9	H22	1.089538
C9	H23	1.089450
C10	H25	1.091407
C10	H24	1.089201
C10	H26	1.091448
C11	H28	1.089104
C11	H27	1.091467
C11	H29	1.091552
C13	H30	1.091354
C13	C17	1.517008
C13	C18	1.516518
C14	C16	1.387614
C14	C15	1.380641
C15	H31	1.085251
C16	H32	1.084646
C17	H34	1.090250
C17	H35	1.089057
C17	H33	1.090004
C18	H38	1.089567
C18	H37	1.090443
C18	H36	1.088863
C19	C20	1.510187
C19	H39	1.089705
C19	H40	1.091671
C20	H41	1.089566
C20	H43	1.089734
C20	H42	1.090437

Total SCF energy

	Value	Units
Total Energy	-1584.17334171	Eh
Nuclear Repulsion	2035.10468474	Eh
Electronic Energy	-3619.27802645	Eh
One Electron Energy	-6218.92316216	Eh
Two Electron Energy	2599.64513571	Eh
Potential Energy	-3163.13879933	Eh
Kinetic Energy	1578.96545762	Eh
Virial Ratio	2.00329829
Dispersion correction	-0.022203406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.16746	15.07923	0.91177
y	-3.88930	3.95435	0.06505
z	3.76455	-4.14114	-0.37658
μ [Debye]			2.51288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17334171	Eh
Final Single Point Energy	-1584.19554512
Nuclear Repulsion	2035.10468474	Eh
Dispersion correction	-0.022203406	Eh

Report data

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