Tebupirimfos_CONF127_gas

Title:	Tebupirimfos_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393215
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_CONF127_gas
S	1.931714	0.628121	1.746979
P	1.991458	0.167385	-0.114237
O	3.184058	0.680244	-1.016442
O	0.732773	0.703147	-1.001457
O	1.986143	-1.386072	-0.462122
N	-2.411651	-1.054131	-0.960402
N	-2.508518	0.708561	0.592514
C	-4.457986	-0.747696	0.304778
C	-4.411814	-2.167662	0.883840
C	-5.295329	-0.750202	-0.979481
C	-5.087686	0.199732	1.321873
C	-3.040922	-0.329402	-0.036935
C	3.828937	1.974870	-0.970255
C	-0.539593	0.347683	-0.653373
C	-1.173422	-0.720852	-1.266680
C	-1.265209	1.047636	0.292176
C	2.848607	3.127111	-0.852689
C	4.893384	1.992460	0.109271
C	2.086122	-2.423885	0.523985
C	0.719952	-2.874211	0.983452
H	-5.419997	-2.506530	1.128841
H	-3.819596	-2.203799	1.800051
H	-3.981082	-2.871638	0.172489
H	-5.347634	0.246666	-1.420866
H	-4.881163	-1.428622	-1.723976
H	-6.316192	-1.067727	-0.759957
H	-6.104991	-0.127708	1.543605
H	-5.138298	1.221583	0.946713
H	-4.529648	0.223763	2.257055
H	4.314206	2.032274	-1.946205
H	-0.662241	-1.308764	-2.022725
H	-0.834367	1.896485	0.811906
H	2.349391	3.140824	0.116320
H	3.395871	4.064700	-0.953623
H	2.094181	3.098075	-1.637671
H	4.454613	1.958009	1.105432
H	5.478577	2.908805	0.026287
H	5.576747	1.150630	0.001444
H	2.626051	-3.233935	0.034441
H	2.683214	-2.081476	1.371268
H	0.106755	-3.215994	0.149953
H	0.825648	-3.703734	1.683339
H	0.193255	-2.069808	1.496575

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	1.918325
P2	O4	1.630487
P2	O5	1.591942
P2	O3	1.580915
O3	C13	1.447086
O4	C14	1.366174
O5	C19	1.435081
N6	C15	1.318367
N6	C12	1.331918
N7	C16	1.323251
N7	C12	1.325529
C8	C9	1.534193
C8	C10	1.533125
C8	C12	1.516512
C8	C11	1.525983
C9	H23	1.089556
C9	H22	1.091545
C9	H21	1.091462
C10	H25	1.089064
C10	H26	1.091409
C10	H24	1.091468
C11	H29	1.089288
C11	H28	1.089718
C11	H27	1.091463
C13	H30	1.091448
C13	C17	1.517408
C13	C18	1.516157
C14	C15	1.385515
C14	C16	1.382214
C15	H31	1.085611
C16	H32	1.084568
C17	H34	1.090302
C17	H35	1.089127
C17	H33	1.090130
C18	H38	1.089628
C18	H37	1.090424
C18	H36	1.089056
C19	C20	1.510074
C19	H39	1.089659
C19	H40	1.091628
C20	H41	1.089746
C20	H43	1.089848
C20	H42	1.090469

Total SCF energy

	Value	Units
Total Energy	-1584.17349372	Eh
Nuclear Repulsion	2034.11189264	Eh
Electronic Energy	-3618.28538636	Eh
One Electron Energy	-6216.92612349	Eh
Two Electron Energy	2598.64073713	Eh
Potential Energy	-3163.14700413	Eh
Kinetic Energy	1578.97351041	Eh
Virial Ratio	2.00329327
Dispersion correction	-0.022240664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.25282	15.15530	0.90248
y	-3.84834	3.77163	-0.07671
z	3.42963	-3.85489	-0.42526
μ [Debye]			2.54333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17349372	Eh
Final Single Point Energy	-1584.19573438
Nuclear Repulsion	2034.11189264	Eh
Dispersion correction	-0.022240664	Eh

Report data

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