Tebupirimfos_CONF465_octanol

Title:	Tebupirimfos_CONF465_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392956
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_CONF465_octanol
S	3.646224	-0.169250	1.377540
P	2.041095	-0.187233	0.333585
O	1.893860	0.832701	-0.873084
O	0.762592	0.121835	1.299880
O	1.645473	-1.518062	-0.443578
N	-2.545316	-1.089831	0.515137
N	-2.410929	1.182480	-0.057474
C	-4.505122	-0.001100	-0.456464
C	-5.301882	-1.109105	0.230827
C	-4.449650	-0.277350	-1.965479
C	-5.199742	1.339020	-0.211606
C	-3.073134	0.034577	0.044599
C	2.723147	2.019317	-1.033143
C	-0.524465	0.084265	0.832540
C	-1.282596	-1.069184	0.908718
C	-1.148194	1.212831	0.332919
C	2.591097	2.431648	-2.480579
C	2.297352	3.106644	-0.071479
C	1.822433	-2.825161	0.149966
C	3.058005	-3.489581	-0.399354
H	-4.893148	-2.098880	0.032032
H	-6.331558	-1.097603	-0.131573
H	-5.333695	-0.972668	1.313574
H	-3.899657	0.501931	-2.496411
H	-3.969180	-1.234044	-2.180206
H	-5.459403	-0.312856	-2.379885
H	-4.711652	2.159559	-0.735463
H	-5.228008	1.590580	0.850626
H	-6.231553	1.287945	-0.564081
H	3.757326	1.731580	-0.826655
H	-0.865549	-1.988305	1.308368
H	-0.622317	2.159077	0.261506
H	3.236393	3.289404	-2.671450
H	2.896327	1.630847	-3.154622
H	1.567370	2.721500	-2.722969
H	2.396981	2.797364	0.969726
H	1.266775	3.418465	-0.247586
H	2.936635	3.979347	-0.211349
H	1.867322	-2.752828	1.238880
H	0.924768	-3.386771	-0.106361
H	3.961344	-2.946604	-0.121307
H	3.133605	-4.498834	0.007336
H	3.017396	-3.569594	-1.486039

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	1.914838
P2	O4	1.632121
P2	O3	1.586819
P2	O5	1.591102
O3	C13	1.456500
O4	C14	1.369793
O5	C19	1.446415
N6	C15	1.322798
N6	C12	1.328266
N7	C12	1.329141
N7	C16	1.322054
C8	C12	1.517540
C8	C11	1.529174
C8	C9	1.528028
C8	C10	1.535095
C9	H23	1.091773
C9	H21	1.089145
C9	H22	1.091650
C10	H25	1.091889
C10	H26	1.092060
C10	H24	1.091632
C11	H27	1.089010
C11	H29	1.091550
C11	H28	1.091979
C13	H30	1.093140
C13	C17	1.510803
C13	C18	1.512739
C14	C16	1.382867
C14	C15	1.382393
C15	H31	1.085556
C16	H32	1.084909
C17	H35	1.091231
C17	H33	1.090222
C17	H34	1.090313
C18	H36	1.090728
C18	H37	1.091025
C18	H38	1.090806
C19	H39	1.092237
C19	H40	1.089455
C19	C20	1.506600
C20	H42	1.090735
C20	H43	1.090383
C20	H41	1.090025

Solvation input


CPCM Dielectric	-0.02156731Eh
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	-1584.19462414	Eh
Nuclear Repulsion	2011.12638644	Eh
Electronic Energy	-3595.32101058	Eh
One Electron Energy	-6170.94291610	Eh
Two Electron Energy	2575.62190552	Eh
Potential Energy	-3163.10581255	Eh
Kinetic Energy	1578.91118841	Eh
Virial Ratio	2.00334625
Dispersion correction	-0.021344026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.89034	17.90723	0.01689
y	2.36018	-2.41961	-0.05943
z	-13.32583	12.55338	-0.77246
μ [Debye]			1.96970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19462414	Eh
Final Single Point Energy	-1584.21596817
CPCM Dielectric	-0.02156731	Eh
Nuclear Repulsion	2011.12638644	Eh
Dispersion correction	-0.021344026	Eh

Report data

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