Tebupirimfos_CONF217_gas

Title:	Tebupirimfos_CONF217_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393181
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_CONF217_gas
S	2.090264	-0.160270	1.937351
P	1.987686	0.161586	0.051854
O	3.187565	0.937378	-0.635581
O	0.746508	1.100890	-0.437256
O	1.816718	-1.107429	-0.894089
N	-2.431727	-0.397129	-1.235727
N	-2.480875	0.325216	1.000539
C	-4.444912	-0.800281	0.054006
C	-5.319616	-0.137682	-1.016839
C	-5.041783	-0.538325	1.433883
C	-4.388942	-2.311990	-0.201823
C	-3.034567	-0.250906	-0.056488
C	4.011068	1.894282	0.070110
C	-0.533765	0.642334	-0.293771
C	-1.195290	0.043448	-1.354768
C	-1.237739	0.769423	0.888918
C	5.179614	2.198208	-0.843270
C	3.219054	3.135515	0.432674
C	1.793031	-2.460960	-0.417234
C	0.391400	-2.902313	-0.067709
H	-6.333411	-0.539920	-0.974023
H	-4.926205	-0.314177	-2.016982
H	-5.385756	0.940893	-0.863368
H	-4.457443	-1.004748	2.226272
H	-5.099741	0.526874	1.655890
H	-6.053279	-0.946350	1.476393
H	-5.391698	-2.740009	-0.148571
H	-3.773847	-2.818151	0.544712
H	-3.978696	-2.532688	-1.186675
H	4.371626	1.414358	0.985095
H	-0.705893	-0.076020	-2.316263
H	-0.789415	1.235267	1.759863
H	5.873632	2.869768	-0.338367
H	5.722877	1.292750	-1.110690
H	4.847367	2.685167	-1.760641
H	3.877976	3.862558	0.907944
H	2.419139	2.914162	1.138636
H	2.784766	3.599270	-0.453291
H	2.201268	-3.056521	-1.233277
H	2.455243	-2.565431	0.444342
H	-0.288711	-2.799556	-0.912788
H	0.405954	-3.953229	0.223509
H	-0.005894	-2.331520	0.771669

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	1.915519
P2	O4	1.631577
P2	O5	1.591992
P2	O3	1.585601
O3	C13	1.446313
O4	C14	1.367465
O5	C19	1.435269
N6	C12	1.332442
N6	C15	1.317974
N7	C12	1.325065
N7	C16	1.324827
C8	C10	1.526085
C8	C11	1.534225
C8	C12	1.517595
C8	C9	1.533249
C9	H22	1.089132
C9	H23	1.091445
C9	H21	1.091517
C10	H24	1.089442
C10	H26	1.091520
C10	H25	1.089631
C11	H29	1.089469
C11	H27	1.091584
C11	H28	1.091721
C13	H30	1.094316
C13	C18	1.516377
C13	C17	1.513979
C14	C15	1.386360
C14	C16	1.382203
C15	H31	1.085474
C16	H32	1.084689
C17	H33	1.089762
C17	H34	1.089267
C17	H35	1.090453
C18	H36	1.090253
C18	H37	1.089607
C18	H38	1.090233
C19	C20	1.510473
C19	H39	1.089622
C19	H40	1.091674
C20	H41	1.089619
C20	H43	1.090047
C20	H42	1.090616

Total SCF energy

	Value	Units
Total Energy	-1584.17677201	Eh
Nuclear Repulsion	2028.15047184	Eh
Electronic Energy	-3612.32724385	Eh
One Electron Energy	-6204.89568185	Eh
Two Electron Energy	2592.56843801	Eh
Potential Energy	-3163.13459847	Eh
Kinetic Energy	1578.95782645	Eh
Virial Ratio	2.00330531
Dispersion correction	-0.022160479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.03984	14.84882	0.80898
y	-4.24368	4.21754	-0.02614
z	-1.97432	1.50150	-0.47282
μ [Debye]			2.38265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17677201	Eh
Final Single Point Energy	-1584.19893249
Nuclear Repulsion	2028.15047184	Eh
Dispersion correction	-0.022160479	Eh

Report data

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