Isoxathion_CONF97_water

Title:	Isoxathion_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382697
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_CONF97_water
S	-1.875779	-1.423593	1.424101
P	-2.225966	-0.471006	-0.198915
O	-1.083851	-0.611953	-1.357790
O	-2.336802	1.109279	-0.135757
O	-3.503578	-0.883739	-1.039621
O	2.289476	-0.598631	-1.584495
N	1.047515	-0.956844	-2.011925
C	2.204895	0.136387	-0.467402
C	3.443281	0.613024	0.127949
C	0.232147	-0.432005	-1.147624
C	0.897335	0.283693	-0.128823
C	-3.104608	1.762530	0.907773
C	-4.040147	-2.229951	-1.035734
C	4.660846	0.490129	-0.544200
C	3.414856	1.204487	1.392097
C	5.827126	0.953564	0.043387
C	4.584382	1.665147	1.972627
C	-2.195644	2.298424	1.982436
C	-5.204257	-2.332433	-0.085595
C	5.793811	1.540871	1.300825
H	0.481794	0.827743	0.702056
H	-3.645739	2.563981	0.408235
H	-3.844196	1.075729	1.324122
H	-4.345966	-2.419925	-2.063094
H	-3.259081	-2.948059	-0.781459
H	4.708198	0.041176	-1.527320
H	2.479468	1.300166	1.928558
H	-2.795616	2.843778	2.712077
H	-1.676593	1.496402	2.506707
H	-1.457963	2.988901	1.573598
H	-5.989550	-1.619926	-0.337205
H	-5.628239	-3.334844	-0.150496
H	-4.895047	-2.165737	0.946093
H	6.765599	0.855769	-0.485719
H	4.551520	2.119568	2.953700
H	6.707026	1.900363	1.756289

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	1.914219
P2	O3	1.633182
P2	O4	1.585426
P2	O5	1.584117
O3	C10	1.344768
O4	C12	1.450937
O5	C13	1.449209
O6	N7	1.361426
O6	C8	1.339889
N7	C10	1.298960
C8	C9	1.454381
C8	C11	1.358693
C9	C14	1.396192
C9	C15	1.395961
C10	C11	1.411614
C11	H21	1.076580
C12	H22	1.088432
C12	H23	1.091802
C12	C18	1.506087
C13	H24	1.088616
C13	H25	1.091054
C13	C19	1.506127
C14	H26	1.081816
C14	C16	1.385727
C15	H27	1.082541
C15	C17	1.384563
C16	H34	1.081780
C16	C20	1.388233
C17	H35	1.081704
C17	C20	1.389058
C18	H30	1.089991
C18	H29	1.089731
C18	H28	1.090758
C19	H31	1.089798
C19	H33	1.089853
C19	H32	1.090321
C20	H36	1.081963

Solvation input


CPCM Dielectric	-0.02790545Eh
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	-1600.37837194	Eh
Nuclear Repulsion	1866.60401920	Eh
Electronic Energy	-3466.98239114	Eh
One Electron Energy	-5906.79462773	Eh
Two Electron Energy	2439.81223659	Eh
Potential Energy	-3195.65342986	Eh
Kinetic Energy	1595.27505792	Eh
Virial Ratio	2.00319902
Dispersion correction	-0.015645420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.03447	8.25592	-0.77855
y	6.18181	-4.69556	1.48625
z	10.42183	-8.86196	1.55987
μ [Debye]			5.82303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37837194	Eh
Final Single Point Energy	-1600.39401736
CPCM Dielectric	-0.02790545	Eh
Nuclear Repulsion	1866.6040192	Eh
Dispersion correction	-0.015645420	Eh

Report data

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