Isoxathion_CONF50_water

Title:	Isoxathion_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382713
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_CONF50_water
S	-1.872366	-0.160408	1.926885
P	-2.133602	-0.294978	0.035353
O	-1.001211	-1.143115	-0.783065
O	-2.119566	1.045248	-0.812423
O	-3.430929	-1.034213	-0.487458
O	2.368067	-1.371639	-0.975394
N	1.105776	-1.836646	-1.193991
C	2.326733	-0.197379	-0.331814
C	3.587386	0.447115	0.000721
C	0.323207	-0.934527	-0.682471
C	1.030488	0.147407	-0.115252
C	-2.673867	2.283180	-0.310813
C	-4.000499	-2.204951	0.143417
C	3.576139	1.604462	0.781284
C	4.807433	-0.072412	-0.435744
C	4.763922	2.227229	1.123686
C	5.992807	0.556298	-0.088255
C	-4.177777	2.242270	-0.207693
C	-5.498577	-2.063335	0.155329
C	5.976128	1.704477	0.691607
H	0.648581	1.030850	0.366183
H	-2.214621	2.514326	0.651938
H	-2.350756	3.034782	-1.028023
H	-3.682368	-3.073786	-0.432612
H	-3.611871	-2.307640	1.158058
H	2.638624	2.018623	1.129154
H	4.843711	-0.965167	-1.045664
H	-4.637532	1.964084	-1.155650
H	-4.522035	1.553998	0.565191
H	-4.536146	3.236883	0.058671
H	-5.902102	-1.961645	-0.851901
H	-5.935594	-2.956378	0.601701
H	-5.810906	-1.203443	0.747693
H	4.742846	3.121220	1.732311
H	6.933628	0.145440	-0.429105
H	6.904109	2.190604	0.961926

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	1.914222
P2	O3	1.634458
P2	O5	1.582042
P2	O4	1.585915
O3	C10	1.344511
O4	C12	1.446146
O5	C13	1.446735
O6	N7	1.362863
O6	C8	1.339698
N7	C10	1.299187
C8	C9	1.454372
C8	C11	1.358686
C9	C14	1.396015
C9	C15	1.396039
C10	C11	1.411582
C11	H21	1.076152
C12	C18	1.507996
C12	H23	1.087978
C12	H22	1.091432
C13	C19	1.504804
C13	H25	1.091363
C13	H24	1.089904
C14	H26	1.082348
C14	C16	1.384163
C15	H27	1.081818
C15	C17	1.386051
C16	H34	1.081706
C16	C20	1.389030
C17	C20	1.388084
C17	H35	1.081724
C18	H29	1.090679
C18	H30	1.090245
C18	H28	1.089672
C19	H33	1.089889
C19	H32	1.089843
C19	H31	1.089810
C20	H36	1.081915

Solvation input


CPCM Dielectric	-0.02760661Eh
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	-1600.37927121	Eh
Nuclear Repulsion	1856.94214335	Eh
Electronic Energy	-3457.32141455	Eh
One Electron Energy	-5887.49679732	Eh
Two Electron Energy	2430.17538277	Eh
Potential Energy	-3195.65643684	Eh
Kinetic Energy	1595.27716563	Eh
Virial Ratio	2.00319826
Dispersion correction	-0.015307599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.49551	12.83859	-0.65692
y	8.17053	-6.19453	1.97599
z	2.29834	-1.79178	0.50656
μ [Debye]			5.44722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37927121	Eh
Final Single Point Energy	-1600.39457881
CPCM Dielectric	-0.02760661	Eh
Nuclear Repulsion	1856.94214335	Eh
Dispersion correction	-0.015307599	Eh

Report data

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