Tebupirimfos_CONF444_octanol

Title:	Tebupirimfos_CONF444_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392968
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_CONF444_octanol
S	1.475323	0.489744	2.203070
P	1.796988	-0.046553	0.394068
O	3.115831	0.445525	-0.332671
O	0.683308	0.476980	-0.687488
O	1.827955	-1.621373	0.221028
N	-2.698799	0.913491	0.501539
N	-2.608990	-0.977522	-0.887398
C	-4.747815	-0.370207	0.090978
C	-5.446812	-0.149751	-1.256512
C	-5.344340	0.577805	1.127873
C	-4.970395	-1.816472	0.545510
C	-3.261987	-0.126430	-0.098540
C	3.755387	1.731817	-0.103231
C	-0.649971	0.265457	-0.468072
C	-1.402165	1.114880	0.320036
C	-1.314388	-0.790194	-1.068298
C	5.170761	1.591512	-0.614980
C	2.987147	2.837726	-0.793776
C	2.177064	-2.299816	-1.010622
C	3.603614	-2.786241	-0.970137
H	-5.316865	0.874415	-1.612427
H	-6.518896	-0.331055	-1.157055
H	-5.066059	-0.823591	-2.024892
H	-5.247519	1.623955	0.836937
H	-6.408928	0.365609	1.244088
H	-4.877694	0.460599	2.106982
H	-6.037198	-2.003148	0.683012
H	-4.475680	-2.019644	1.497648
H	-4.599765	-2.534852	-0.185219
H	3.770479	1.908508	0.975796
H	-0.954279	1.976810	0.802393
H	-0.788820	-1.486110	-1.715167
H	5.190927	1.396587	-1.688567
H	5.715310	2.518141	-0.433437
H	5.703175	0.788525	-0.104285
H	2.883472	2.643131	-1.862291
H	3.526007	3.778230	-0.674754
H	1.994098	2.981017	-0.366766
H	1.484404	-3.137551	-1.080979
H	2.002635	-1.655371	-1.874182
H	4.319302	-1.964952	-0.957616
H	3.783630	-3.419711	-0.101201
H	3.798211	-3.383309	-1.862048

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	1.914046
P2	O4	1.638332
P2	O3	1.584183
P2	O5	1.584601
O3	C13	1.454724
O4	C14	1.367669
O5	C19	1.448835
N6	C15	1.324674
N6	C12	1.326164
N7	C16	1.320534
N7	C12	1.331563
C8	C9	1.533925
C8	C11	1.532261
C8	C12	1.517573
C8	C10	1.526342
C9	H21	1.092006
C9	H22	1.091846
C9	H23	1.090615
C10	H24	1.090160
C10	H25	1.091733
C10	H26	1.090940
C11	H29	1.089679
C11	H27	1.091707
C11	H28	1.092057
C13	H30	1.093502
C13	C17	1.511574
C13	C18	1.513301
C14	C15	1.381459
C14	C16	1.384240
C15	H31	1.084525
C16	H32	1.085799
C17	H34	1.090015
C17	H33	1.091326
C17	H35	1.090441
C18	H37	1.090451
C18	H36	1.091027
C18	H38	1.090420
C19	C20	1.507744
C19	H40	1.091545
C19	H39	1.089279
C20	H41	1.089441
C20	H43	1.090809
C20	H42	1.090293

Solvation input


CPCM Dielectric	-0.02221589Eh
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	-1584.19614123	Eh
Nuclear Repulsion	1998.63369667	Eh
Electronic Energy	-3582.82983790	Eh
One Electron Energy	-6146.21997970	Eh
Two Electron Energy	2563.39014180	Eh
Potential Energy	-3163.10131858	Eh
Kinetic Energy	1578.90517735	Eh
Virial Ratio	2.00335103
Dispersion correction	-0.021191282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.27360	8.84455	1.57095
y	-1.21317	1.18401	-0.02916
z	-9.61249	7.64440	-1.96809
μ [Debye]			6.40116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19614123	Eh
Final Single Point Energy	-1584.21733251
CPCM Dielectric	-0.02221589	Eh
Nuclear Repulsion	1998.63369667	Eh
Dispersion correction	-0.021191282	Eh

Report data

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