Tebupirimfos_CONF317_octanol

Title:	Tebupirimfos_CONF317_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393012
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_CONF317_octanol
S	1.805158	0.147102	1.956621
P	1.941582	0.149581	0.041257
O	3.178925	0.873434	-0.628411
O	0.729249	0.928848	-0.728977
O	1.967027	-1.257376	-0.691675
N	-2.436675	-0.723767	-1.234939
N	-2.560236	0.577606	0.716982
C	-4.503712	-0.727763	0.088735
C	-5.415726	0.502970	0.144122
C	-4.543491	-1.449812	1.441227
C	-4.997860	-1.673741	-1.001330
C	-3.080530	-0.270589	-0.168589
C	3.655539	2.172483	-0.165823
C	-0.563465	0.524319	-0.531422
C	-1.182761	-0.333387	-1.417504
C	-1.314125	0.975474	0.542257
C	4.917066	1.958038	0.638712
C	3.864424	3.029949	-1.392010
C	1.945089	-2.530237	-0.009883
C	0.535648	-3.007279	0.228182
H	-6.446027	0.198293	0.338011
H	-5.406073	1.051312	-0.800220
H	-5.118007	1.191379	0.935198
H	-5.560234	-1.783304	1.658142
H	-3.899491	-2.331916	1.445135
H	-4.225724	-0.798896	2.256067
H	-5.005392	-1.200991	-1.984201
H	-6.020318	-1.983963	-0.777761
H	-4.388059	-2.575058	-1.071399
H	2.890944	2.628399	0.469999
H	-0.660914	-0.706113	-2.292992
H	-0.900220	1.674999	1.260532
H	5.696748	1.489148	0.036043
H	5.295823	2.917622	0.991845
H	4.730145	1.333640	1.512652
H	4.618793	2.601384	-2.053986
H	4.207733	4.019654	-1.090027
H	2.938546	3.155945	-1.953717
H	2.483331	-3.210333	-0.668601
H	2.501513	-2.459309	0.925849
H	-0.010460	-2.343091	0.899032
H	-0.022217	-3.101516	-0.703659
H	0.571064	-3.993298	0.693993

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	1.920218
P2	O4	1.634096
P2	O5	1.586621
P2	O3	1.582225
O3	C13	1.458999
O4	C14	1.368861
O5	C19	1.444125
N6	C12	1.325527
N6	C15	1.325906
N7	C16	1.319705
N7	C12	1.332057
C8	C10	1.533679
C8	C11	1.525549
C8	C12	1.516796
C8	C9	1.532821
C9	H21	1.091761
C9	H22	1.092041
C9	H23	1.090112
C10	H26	1.090244
C10	H24	1.091804
C10	H25	1.092181
C11	H29	1.090477
C11	H27	1.090681
C11	H28	1.091623
C13	C18	1.510767
C13	C17	1.511527
C13	H30	1.093954
C14	C15	1.379974
C14	C16	1.385575
C15	H31	1.085232
C16	H32	1.084699
C17	H33	1.091317
C17	H34	1.090395
C17	H35	1.090222
C18	H37	1.090216
C18	H36	1.091308
C18	H38	1.090248
C19	C20	1.506907
C19	H39	1.089103
C19	H40	1.090978
C20	H42	1.090148
C20	H41	1.090605
C20	H43	1.091086

Solvation input


CPCM Dielectric	-0.01845393Eh
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	-1584.19555006	Eh
Nuclear Repulsion	2018.96044301	Eh
Electronic Energy	-3603.15599307	Eh
One Electron Energy	-6186.94023787	Eh
Two Electron Energy	2583.78424480	Eh
Potential Energy	-3163.11775685	Eh
Kinetic Energy	1578.92220678	Eh
Virial Ratio	2.00333984
Dispersion correction	-0.021712420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.85278	13.79099	0.93822
y	-4.21224	4.19643	-0.01580
z	-0.41054	-0.11925	-0.52979
μ [Debye]			2.73898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19555006	Eh
Final Single Point Energy	-1584.21726248
CPCM Dielectric	-0.01845393	Eh
Nuclear Repulsion	2018.96044301	Eh
Dispersion correction	-0.021712420	Eh

Report data

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