Tebupirimfos_CONF78_octanol

Title:	Tebupirimfos_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392936
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_CONF78_octanol
S	1.787473	-0.482784	1.983363
P	1.936673	-0.341435	0.075772
O	1.910229	1.113449	-0.555564
O	0.735736	-1.041307	-0.777029
O	3.187769	-1.026211	-0.621519
N	-2.425817	0.674011	-1.061961
N	-2.613553	-1.003604	0.571076
C	-4.552934	0.417361	0.073845
C	-4.572562	1.885382	0.516134
C	-5.235131	-0.437931	1.137169
C	-5.312155	0.277940	-1.250861
C	-3.111411	-0.003379	-0.142836
C	2.440415	2.295697	0.105302
C	-0.564779	-0.677999	-0.550703
C	-1.164075	0.345399	-1.266886
C	-1.347523	-1.341732	0.373033
C	3.951216	2.307887	0.019190
C	1.798891	3.482973	-0.575657
C	3.857663	-2.184224	-0.079208
C	3.068630	-3.453883	-0.277355
H	-5.601549	2.217306	0.666404
H	-4.117868	2.538191	-0.229180
H	-4.039640	2.027335	1.458469
H	-6.269086	-0.109962	1.258474
H	-5.253494	-1.493687	0.865391
H	-4.746896	-0.352964	2.108363
H	-6.351548	0.585113	-1.120465
H	-5.315644	-0.755253	-1.604055
H	-4.877382	0.899792	-2.033402
H	2.128595	2.261853	1.152902
H	-0.615601	0.896331	-2.024083
H	-0.948606	-2.166533	0.953899
H	4.400001	1.475137	0.562331
H	4.289742	2.271451	-1.017278
H	4.331533	3.227188	0.465445
H	2.088827	3.547588	-1.625591
H	2.120106	4.399959	-0.081483
H	0.711010	3.437668	-0.516144
H	4.804942	-2.227482	-0.613754
H	4.073867	-2.013331	0.977153
H	2.144757	-3.460675	0.301906
H	2.826390	-3.617104	-1.327406
H	3.672703	-4.296559	0.061213

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	1.918631
P2	O3	1.586182
P2	O4	1.630748
P2	O5	1.587569
O3	C13	1.454494
O4	C14	1.369144
O5	C19	1.443556
N6	C15	1.319838
N6	C12	1.331798
N7	C16	1.325286
N7	C12	1.325890
C8	C11	1.533200
C8	C9	1.533327
C8	C12	1.517222
C8	C10	1.525639
C9	H22	1.090137
C9	H21	1.091590
C9	H23	1.091857
C10	H25	1.090331
C10	H26	1.090326
C10	H24	1.091486
C11	H29	1.089999
C11	H27	1.091648
C11	H28	1.091900
C13	C17	1.513302
C13	H30	1.093546
C13	C18	1.511583
C14	C16	1.380767
C14	C15	1.385430
C15	H31	1.085218
C16	H32	1.084821
C17	H35	1.090366
C17	H33	1.090817
C17	H34	1.090960
C18	H38	1.090449
C18	H36	1.091146
C18	H37	1.090069
C19	H40	1.091718
C19	C20	1.507935
C19	H39	1.088553
C20	H42	1.089921
C20	H43	1.090704
C20	H41	1.090473

Solvation input


CPCM Dielectric	-0.01852989Eh
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	-1584.19728323	Eh
Nuclear Repulsion	2010.60053615	Eh
Electronic Energy	-3594.79781938	Eh
One Electron Energy	-6170.40883634	Eh
Two Electron Energy	2575.61101696	Eh
Potential Energy	-3163.11180221	Eh
Kinetic Energy	1578.91451898	Eh
Virial Ratio	2.00334582
Dispersion correction	-0.020944847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.64048	13.10038	1.45990
y	9.12250	-8.84510	0.27740
z	-1.65303	1.07979	-0.57324
μ [Debye]			4.04845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19728323	Eh
Final Single Point Energy	-1584.21822808
CPCM Dielectric	-0.01852989	Eh
Nuclear Repulsion	2010.60053615	Eh
Dispersion correction	-0.020944847	Eh

Report data

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