Isoxathion_CONF73_water

Title:	Isoxathion_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382705
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_CONF73_water
S	-2.019904	-0.197166	2.372468
P	-2.393794	-0.638298	0.547517
O	-1.204994	-1.437082	-0.252973
O	-2.686636	0.574430	-0.437621
O	-3.576100	-1.669503	0.374672
O	1.554654	0.011751	-1.593550
N	0.293083	-0.485800	-1.690957
C	1.991574	-0.060803	-0.326580
C	3.329123	0.429787	-0.036894
C	-0.011850	-0.854234	-0.483924
C	1.020903	-0.617400	0.444139
C	-2.680585	1.969457	-0.061551
C	-3.856825	-2.502377	-0.779237
C	4.129065	0.989981	-1.034602
C	3.820850	0.341143	1.266687
C	5.398767	1.451853	-0.726494
C	5.090454	0.803922	1.566560
C	-1.317151	2.581905	-0.249456
C	-4.213910	-1.725583	-2.021186
C	5.883406	1.360998	0.571104
H	1.031505	-0.834800	1.497946
H	-3.417255	2.438448	-0.711333
H	-3.023523	2.073150	0.968355
H	-3.010030	-3.165959	-0.954384
H	-4.696564	-3.115007	-0.457937
H	3.770887	1.071940	-2.052043
H	3.211169	-0.089541	2.050565
H	-1.372815	3.644483	-0.011316
H	-0.576820	2.130707	0.412179
H	-0.973218	2.488232	-1.279181
H	-3.362995	-1.191864	-2.442598
H	-4.559464	-2.434843	-2.774057
H	-5.022653	-1.019156	-1.836932
H	6.011775	1.884505	-1.505690
H	5.461258	0.729670	2.580013
H	6.875419	1.722929	0.806598

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	1.914376
P2	O4	1.589642
P2	O5	1.578324
P2	O3	1.640758
O3	C10	1.347829
O4	C12	1.444841
O5	C13	1.450514
O6	C8	1.342154
O6	N7	1.359635
N7	C10	1.298328
C8	C9	1.453834
C8	C11	1.358680
C9	C14	1.396118
C9	C15	1.396058
C10	C11	1.408535
C11	H21	1.076050
C12	H23	1.090443
C12	C18	1.506437
C12	H22	1.088509
C13	H24	1.089991
C13	H25	1.087985
C13	C19	1.507765
C14	C16	1.385785
C14	H26	1.081755
C15	H27	1.082434
C15	C17	1.384190
C16	C20	1.388125
C16	H34	1.081718
C17	C20	1.389259
C17	H35	1.081710
C18	H29	1.090610
C18	H30	1.089678
C18	H28	1.090358
C19	H31	1.089266
C19	H33	1.089520
C19	H32	1.090538
C20	H36	1.081916

Solvation input


CPCM Dielectric	-0.02582979Eh
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	-1600.37631118	Eh
Nuclear Repulsion	1894.74033138	Eh
Electronic Energy	-3495.11664256	Eh
One Electron Energy	-5963.28654344	Eh
Two Electron Energy	2468.16990088	Eh
Potential Energy	-3195.64018717	Eh
Kinetic Energy	1595.26387599	Eh
Virial Ratio	2.00320476
Dispersion correction	-0.016896004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86995	1.53287	0.66292
y	7.23486	-6.67154	0.56333
z	-6.42891	6.09897	-0.32994
μ [Debye]			2.36491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37631118	Eh
Final Single Point Energy	-1600.39320718
CPCM Dielectric	-0.02582979	Eh
Nuclear Repulsion	1894.74033138	Eh
Dispersion correction	-0.016896004	Eh

Report data

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