Tebupirimfos_CONF359_octanol

Title:	Tebupirimfos_CONF359_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393002
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_CONF359_octanol
S	1.876728	0.389535	2.381028
P	1.963358	-0.300791	0.598190
O	1.858775	0.748671	-0.593311
O	0.773621	-1.323460	0.156063
O	3.238259	-1.205413	0.350504
N	-2.628730	-0.521594	1.068800
N	-2.293209	0.016173	-1.192406
C	-4.481894	0.432147	-0.230815
C	-5.190058	-0.403904	-1.303729
C	-4.463808	1.902162	-0.666873
C	-5.244364	0.309079	1.084775
C	-3.050267	-0.054807	-0.098210
C	2.329925	2.119673	-0.519342
C	-0.519495	-0.878144	0.076362
C	-1.370860	-0.931353	1.161710
C	-1.039788	-0.388658	-1.110709
C	3.841464	2.156716	-0.578265
C	1.672364	2.848429	-1.668503
C	3.540592	-1.857157	-0.907070
C	3.259088	-3.335740	-0.821066
H	-4.700082	-0.317749	-2.273746
H	-6.221442	-0.065401	-1.421176
H	-5.219922	-1.461681	-1.033992
H	-3.966779	2.534373	0.071865
H	-3.954446	2.036095	-1.621364
H	-5.485218	2.270531	-0.781247
H	-5.311156	-0.724000	1.427762
H	-6.263578	0.676495	0.949799
H	-4.787121	0.895227	1.882729
H	1.984944	2.541062	0.428847
H	-1.037989	-1.320545	2.118038
H	-0.433102	-0.337286	-2.008993
H	4.214602	1.674077	-1.483140
H	4.180675	3.192982	-0.584565
H	4.297172	1.673635	0.287421
H	1.997585	2.453115	-2.632305
H	1.939670	3.904508	-1.631490
H	0.585142	2.779205	-1.613507
H	2.988202	-1.396216	-1.727805
H	4.599763	-1.670724	-1.080735
H	3.589829	-3.813110	-1.744330
H	3.801334	-3.798187	0.003960
H	2.196643	-3.545159	-0.701291

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	1.913783
P2	O5	1.582739
P2	O4	1.629970
P2	O3	1.591221
O3	C13	1.451585
O4	C14	1.369966
O5	C19	1.448333
N6	C15	1.326187
N6	C12	1.325706
N7	C12	1.332456
N7	C16	1.319707
C8	C12	1.517980
C8	C10	1.533433
C8	C11	1.525544
C8	C9	1.533500
C9	H22	1.091848
C9	H21	1.090152
C9	H23	1.092036
C10	H25	1.090156
C10	H26	1.091813
C10	H24	1.091999
C11	H29	1.090583
C11	H28	1.091792
C11	H27	1.090575
C13	C17	1.513141
C13	H30	1.093455
C13	C18	1.511305
C14	C15	1.380447
C14	C16	1.385438
C15	H31	1.084821
C16	H32	1.085183
C17	H34	1.090390
C17	H35	1.091077
C17	H33	1.091316
C18	H38	1.090811
C18	H37	1.090012
C18	H36	1.091309
C19	H40	1.089385
C19	H39	1.091424
C19	C20	1.507597
C20	H43	1.089492
C20	H41	1.090728
C20	H42	1.090209

Solvation input


CPCM Dielectric	-0.02082845Eh
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	-1584.19684142	Eh
Nuclear Repulsion	2014.76598252	Eh
Electronic Energy	-3598.96282394	Eh
One Electron Energy	-6178.37570213	Eh
Two Electron Energy	2579.41287820	Eh
Potential Energy	-3163.10258567	Eh
Kinetic Energy	1578.90574425	Eh
Virial Ratio	2.00335112
Dispersion correction	-0.021465594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.47366	13.60227	1.12861
y	7.97538	-7.87515	0.10023
z	-15.44910	13.24925	-2.19985
μ [Debye]			6.28967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19684142	Eh
Final Single Point Energy	-1584.21830701
CPCM Dielectric	-0.02082845	Eh
Nuclear Repulsion	2014.76598252	Eh
Dispersion correction	-0.021465594	Eh

Report data

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