Tebupirimfos_CONF146_octanol

Title:	Tebupirimfos_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393074
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_CONF146_octanol
S	2.103693	-0.237734	1.994041
P	2.049311	-0.433723	0.085478
O	1.925145	0.880297	-0.790028
O	0.799422	-1.313556	-0.488261
O	3.251304	-1.197809	-0.613769
N	-2.463253	-0.641831	0.917218
N	-2.324889	0.329780	-1.216372
C	-4.372093	0.635525	0.047383
C	-5.252689	0.037289	-1.056110
C	-4.297482	2.156744	-0.132177
C	-4.987082	0.319179	1.407308
C	-2.970725	0.067825	-0.080779
C	2.099073	2.235344	-0.288772
C	-0.478434	-0.844748	-0.339322
C	-1.224352	-1.099422	0.794037
C	-1.090148	-0.116420	-1.347011
C	2.916015	2.984010	-1.316097
C	0.734859	2.841652	-0.048663
C	4.024167	-2.223442	0.041707
C	3.277397	-3.529430	0.152977
H	-5.329992	-1.048070	-0.964348
H	-4.866529	0.263767	-2.050278
H	-6.263170	0.445807	-0.990641
H	-3.665070	2.619318	0.628638
H	-3.899753	2.429212	-1.109706
H	-5.293347	2.595357	-0.043854
H	-4.400199	0.729963	2.229841
H	-5.088107	-0.753604	1.574758
H	-5.985702	0.756426	1.465311
H	2.649696	2.189199	0.653944
H	-0.822277	-1.688152	1.611631
H	-0.570962	0.097105	-2.275933
H	2.397185	3.045401	-2.274110
H	3.095272	4.000889	-0.966169
H	3.885995	2.511707	-1.474738
H	0.147597	2.882764	-0.967725
H	0.848508	3.861399	0.321213
H	0.173089	2.280603	0.699500
H	4.913335	-2.334290	-0.576439
H	4.340745	-1.865398	1.023509
H	3.953331	-4.287507	0.550450
H	2.427585	-3.461129	0.833034
H	2.922921	-3.874341	-0.818348

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	1.919370
P2	O5	1.586682
P2	O4	1.632637
P2	O3	1.583849
O3	C13	1.455219
O4	C14	1.369262
O5	C19	1.441835
N6	C12	1.325571
N6	C15	1.326438
N7	C12	1.332402
N7	C16	1.319373
C8	C11	1.525674
C8	C10	1.533596
C8	C12	1.517413
C8	C9	1.533308
C9	H22	1.090313
C9	H21	1.091971
C9	H23	1.091900
C10	H25	1.089950
C10	H26	1.091755
C10	H24	1.092135
C11	H27	1.090750
C11	H29	1.091692
C11	H28	1.090463
C13	H30	1.092716
C13	C18	1.512065
C13	C17	1.511056
C14	C16	1.385674
C14	C15	1.380491
C15	H31	1.084771
C16	H32	1.085377
C17	H34	1.090241
C17	H35	1.090458
C17	H33	1.091211
C18	H36	1.091440
C18	H37	1.090692
C18	H38	1.090921
C19	H39	1.088582
C19	H40	1.091949
C19	C20	1.508526
C20	H41	1.090666
C20	H42	1.090561
C20	H43	1.089995

Solvation input


CPCM Dielectric	-0.01815202Eh
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	-1584.19606987	Eh
Nuclear Repulsion	2027.55249279	Eh
Electronic Energy	-3611.74856266	Eh
One Electron Energy	-6204.18936123	Eh
Two Electron Energy	2592.44079857	Eh
Potential Energy	-3163.11034858	Eh
Kinetic Energy	1578.91427870	Eh
Virial Ratio	2.00334520
Dispersion correction	-0.021826111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.71435	16.79317	1.07881
y	10.95812	-10.71820	0.23992
z	-3.10929	2.45769	-0.65160
μ [Debye]			3.26102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19606987	Eh
Final Single Point Energy	-1584.21789599
CPCM Dielectric	-0.01815202	Eh
Nuclear Repulsion	2027.55249279	Eh
Dispersion correction	-0.021826111	Eh

Report data

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