Isoxathion_CONF129_water

Title:	Isoxathion_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382752
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Isoxathion_CONF129_water
S	-1.620637	-0.791438	2.142977
P	-2.170708	-0.286532	0.384451
O	-1.155789	-0.774636	-0.812228
O	-2.317591	1.273432	0.188291
O	-3.520472	-0.868002	-0.204177
O	2.171345	-1.064092	-1.332055
N	0.877918	-1.437463	-1.532543
C	2.234310	-0.051908	-0.456260
C	3.545638	0.475247	-0.115383
C	0.178593	-0.642026	-0.779910
C	0.976345	0.274353	-0.061526
C	-2.750791	1.900009	-1.049714
C	-3.843850	-2.279024	-0.133938
C	3.668799	1.369067	0.949714
C	4.683808	0.101180	-0.832490
C	4.909681	1.879506	1.290889
C	5.922328	0.616410	-0.484932
C	-4.182384	2.356941	-0.938463
C	-4.807352	-2.546144	0.994120
C	6.039914	1.505278	0.574900
H	0.666725	1.049968	0.617759
H	-2.078399	2.743838	-1.193304
H	-2.615347	1.222679	-1.893936
H	-4.284224	-2.523287	-1.099373
H	-2.935092	-2.874327	-0.023643
H	2.795955	1.661197	1.519549
H	4.610911	-0.584942	-1.665884
H	-4.869258	1.521001	-0.813236
H	-4.317172	3.049702	-0.108037
H	-4.455553	2.879346	-1.855522
H	-4.359338	-2.326920	1.963065
H	-5.720314	-1.959480	0.887346
H	-5.083395	-3.600561	0.981275
H	4.995018	2.568754	2.120326
H	6.798853	0.322847	-1.046871
H	7.009312	1.903318	0.843929

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	1.910477
P2	O3	1.643273
P2	O4	1.579095
P2	O5	1.583178
O3	C10	1.341345
O4	C12	1.453588
O5	C13	1.449307
O6	N7	1.361086
O6	C8	1.339962
N7	C10	1.299320
C8	C9	1.453847
C8	C11	1.358211
C9	C14	1.395892
C9	C15	1.396281
C10	C11	1.411465
C11	H21	1.076509
C12	C18	1.506858
C12	H23	1.090794
C12	H22	1.088474
C13	H24	1.088879
C13	H25	1.091967
C13	C19	1.507383
C14	C16	1.384463
C14	H26	1.082547
C15	H27	1.081953
C15	C17	1.385709
C16	H34	1.081809
C16	C20	1.389285
C17	C20	1.388221
C17	H35	1.081781
C18	H29	1.089813
C18	H28	1.089162
C18	H30	1.090195
C19	H32	1.090447
C19	H31	1.089784
C19	H33	1.090027
C20	H36	1.081917

Solvation input


CPCM Dielectric	-0.02844299Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.37915694	Eh
Nuclear Repulsion	1859.25731551	Eh
Electronic Energy	-3459.63647245	Eh
One Electron Energy	-5892.04791688	Eh
Two Electron Energy	2432.41144443	Eh
Potential Energy	-3195.64769876	Eh
Kinetic Energy	1595.26854182	Eh
Virial Ratio	2.00320361
Dispersion correction	-0.015501078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.11441	10.66927	-0.44514
y	5.56242	-4.03707	1.52534
z	-1.67487	1.02521	-0.64966
μ [Debye]			4.36337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37915694	Eh
Final Single Point Energy	-1600.39465802
CPCM Dielectric	-0.02844299	Eh
Nuclear Repulsion	1859.25731551	Eh
Dispersion correction	-0.015501078	Eh

Report data

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