Tebupirimfos_CONF384_octanol

Title:	Tebupirimfos_CONF384_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392993
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_CONF384_octanol
S	1.820659	0.323741	2.439598
P	1.938851	-0.424371	0.680616
O	1.892924	0.605842	-0.530481
O	0.738040	-1.430787	0.232518
O	3.196643	-1.367169	0.504463
N	-2.280389	-0.061045	-1.195796
N	-2.656171	-0.525621	1.074618
C	-4.464088	0.452532	-0.267530
C	-5.220177	0.444688	1.058235
C	-5.211607	-0.424036	-1.279915
C	-4.393961	1.888831	-0.800748
C	-3.050909	-0.077078	-0.108883
C	2.294801	1.996764	-0.450563
C	-0.544022	-0.961559	0.121408
C	-1.038383	-0.495016	-1.086012
C	-1.411337	-0.965734	1.195372
C	3.802195	2.104579	-0.527032
C	1.589436	2.704594	-1.584854
C	3.423215	-2.338849	-0.541456
C	3.706440	-1.719691	-1.888116
H	-5.326005	-0.560785	1.466975
H	-6.224425	0.845431	0.907195
H	-4.730942	1.060201	1.814438
H	-5.282275	-1.459883	-0.941589
H	-6.229410	-0.052626	-1.415839
H	-4.724919	-0.421069	-2.255718
H	-5.400923	2.291274	-0.926986
H	-3.893837	1.936617	-1.768155
H	-3.859485	2.547163	-0.112553
H	1.944304	2.394489	0.505542
H	-0.420104	-0.483461	-1.977955
H	-1.103012	-1.339070	2.166188
H	4.095410	3.154202	-0.488974
H	4.289034	1.601398	0.309957
H	4.185393	1.682333	-1.457601
H	1.819645	3.769337	-1.550913
H	0.506315	2.596457	-1.510055
H	1.909884	2.322643	-2.555800
H	4.286318	-2.904272	-0.193661
H	2.578639	-3.027314	-0.591949
H	2.829228	-1.243516	-2.324471
H	4.513525	-0.988849	-1.831261
H	4.023808	-2.509954	-2.569538

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	1.915113
P2	O5	1.581752
P2	O4	1.629605
P2	O3	1.590662
O3	C13	1.450019
O4	C14	1.369746
O5	C19	1.445491
N6	C12	1.332418
N6	C15	1.320213
N7	C12	1.325777
N7	C16	1.325855
C8	C12	1.517475
C8	C9	1.526232
C8	C11	1.533686
C8	C10	1.533649
C9	H23	1.090894
C9	H22	1.091752
C9	H21	1.090525
C10	H26	1.090443
C10	H24	1.091988
C10	H25	1.091945
C11	H28	1.090084
C11	H27	1.091727
C11	H29	1.092098
C13	C17	1.513178
C13	H30	1.093238
C13	C18	1.511681
C14	C16	1.380453
C14	C15	1.385611
C15	H31	1.085341
C16	H32	1.084863
C17	H33	1.090473
C17	H34	1.091217
C17	H35	1.091371
C18	H37	1.091073
C18	H36	1.089874
C18	H38	1.091471
C19	H39	1.088858
C19	C20	1.508995
C19	H40	1.090799
C20	H42	1.090298
C20	H43	1.090676
C20	H41	1.089334

Solvation input


CPCM Dielectric	-0.02050706Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19499719	Eh
Nuclear Repulsion	2022.94885678	Eh
Electronic Energy	-3607.14385397	Eh
One Electron Energy	-6194.72855809	Eh
Two Electron Energy	2587.58470412	Eh
Potential Energy	-3163.09360398	Eh
Kinetic Energy	1578.89860679	Eh
Virial Ratio	2.00335448
Dispersion correction	-0.022008718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.69106	12.77061	1.07955
y	11.07331	-11.17601	-0.10270
z	-17.52551	15.41502	-2.11049
μ [Debye]			6.03115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19499719	Eh
Final Single Point Energy	-1584.21700591
CPCM Dielectric	-0.02050706	Eh
Nuclear Repulsion	2022.94885678	Eh
Dispersion correction	-0.022008718	Eh

Report data

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