Tebupirimfos_CONF290_gas

Title:	Tebupirimfos_CONF290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393166
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_CONF290_gas
S	3.627922	-0.621007	1.330839
P	1.999900	-0.252885	0.409721
O	1.611009	1.268067	0.149981
O	0.687257	-0.752352	1.221621
O	1.826769	-0.902178	-1.044215
N	-2.515739	-1.218427	-0.386503
N	-2.494907	0.867985	0.694166
C	-4.501971	0.216144	-0.498867
C	-4.477839	1.486109	-1.359184
C	-5.378150	0.457040	0.736786
C	-5.072044	-0.942333	-1.312635
C	-3.085475	-0.073236	-0.040836
C	2.592496	2.307702	-0.047940
C	-0.581338	-0.509957	0.766738
C	-1.272189	-1.436766	0.012195
C	-1.258419	0.655045	1.095418
C	3.217155	2.197794	-1.424874
C	1.867689	3.618243	0.170337
C	2.595653	-2.029045	-1.480958
C	2.106496	-3.333697	-0.893843
H	-4.077934	2.333524	-0.803444
H	-5.488183	1.739155	-1.685209
H	-3.866683	1.347256	-2.252937
H	-5.420194	-0.429203	1.372546
H	-5.002545	1.285879	1.335389
H	-6.399184	0.693499	0.432214
H	-5.105009	-1.866325	-0.736017
H	-4.483729	-1.138824	-2.208500
H	-6.090317	-0.703578	-1.624466
H	3.368932	2.185607	0.713738
H	-0.817595	-2.380818	-0.268999
H	-0.785536	1.421884	1.699630
H	3.789322	1.276388	-1.534594
H	2.457601	2.230430	-2.206281
H	3.905910	3.027414	-1.584137
H	1.426915	3.664975	1.165846
H	1.074815	3.760385	-0.564748
H	2.568226	4.447583	0.076772
H	2.500014	-2.030546	-2.566324
H	3.647600	-1.870749	-1.232422
H	2.692409	-4.156525	-1.303886
H	2.223856	-3.354631	0.189588
H	1.060956	-3.518826	-1.139868

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	1.906418
P2	O4	1.622246
P2	O3	1.591225
P2	O5	1.601713
O3	C13	1.443375
O4	C14	1.369309
O5	C19	1.432395
N6	C15	1.324027
N6	C12	1.324971
N7	C16	1.317289
N7	C12	1.332252
C8	C9	1.534125
C8	C10	1.533805
C8	C11	1.526195
C8	C12	1.516573
C9	H21	1.089442
C9	H23	1.091598
C9	H22	1.091384
C10	H25	1.089210
C10	H26	1.091415
C10	H24	1.091506
C11	H28	1.089632
C11	H29	1.091386
C11	H27	1.089650
C13	H30	1.094492
C13	C18	1.513442
C13	C17	1.515990
C14	C15	1.380429
C14	C16	1.386975
C15	H31	1.084878
C16	H32	1.084773
C17	H35	1.089962
C17	H33	1.090139
C17	H34	1.090222
C18	H38	1.089638
C18	H36	1.089726
C18	H37	1.090506
C19	H40	1.092438
C19	H39	1.089573
C19	C20	1.511984
C20	H42	1.089970
C20	H43	1.089933
C20	H41	1.090172

Total SCF energy

	Value	Units
Total Energy	-1584.17514985	Eh
Nuclear Repulsion	2019.42955096	Eh
Electronic Energy	-3603.60470081	Eh
One Electron Energy	-6187.30122979	Eh
Two Electron Energy	2583.69652898	Eh
Potential Energy	-3163.13991981	Eh
Kinetic Energy	1578.96476996	Eh
Virial Ratio	2.00329987
Dispersion correction	-0.021404706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.50838	17.91623	0.40785
y	7.67021	-7.35271	0.31750
z	-14.12801	13.21813	-0.90988
μ [Debye]			2.65984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17514985	Eh
Final Single Point Energy	-1584.19655455
Nuclear Repulsion	2019.42955096	Eh
Dispersion correction	-0.021404706	Eh

Report data

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