Isoxathion_CONF82_octanol

Title:	Isoxathion_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382767
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_CONF82_octanol
S	-3.767638	-0.021101	2.076657
P	-2.552164	-0.039193	0.602681
O	-1.025616	0.038868	1.213788
O	-2.613318	1.192639	-0.384142
O	-2.571384	-1.295066	-0.367748
O	1.444862	0.134125	-1.136424
N	0.127671	0.042277	-0.803767
C	2.196694	0.234513	-0.033779
C	3.638240	0.335692	-0.205208
C	0.102452	0.095464	0.493755
C	1.389563	0.218068	1.058811
C	-2.738637	1.166151	-1.826753
C	-2.845339	-2.640962	0.078135
C	4.455748	0.504211	0.913880
C	4.219974	0.264884	-1.472564
C	5.828622	0.602409	0.766627
C	5.595137	0.361486	-1.611912
C	-2.305745	2.509614	-2.350101
C	-1.682300	-3.250278	0.819948
C	6.402851	0.531402	-0.496178
H	1.652515	0.280122	2.100992
H	-2.117636	0.376050	-2.244430
H	-3.781320	0.959979	-2.074195
H	-3.750279	-2.639561	0.688710
H	-3.056408	-3.192482	-0.836303
H	4.022016	0.560306	1.904237
H	3.610425	0.130387	-2.356208
H	-2.414382	2.517525	-3.435225
H	-2.914814	3.319605	-1.948263
H	-1.258750	2.707571	-2.117136
H	-1.905578	-4.299249	1.018941
H	-0.765585	-3.210831	0.231363
H	-1.505342	-2.767994	1.781643
H	6.452026	0.734069	1.641138
H	6.035887	0.305397	-2.598549
H	7.476288	0.609534	-0.609951

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	1.910578
P2	O3	1.646176
P2	O5	1.587236
P2	O4	1.579547
O3	C10	1.339473
O4	C12	1.448286
O5	C13	1.444056
O6	C8	1.338340
O6	N7	1.361649
N7	C10	1.298856
C8	C11	1.358486
C8	C9	1.455225
C9	C14	1.396093
C9	C15	1.396288
C10	C11	1.411019
C11	H21	1.076632
C12	H23	1.091294
C12	H22	1.088281
C12	C18	1.505384
C13	H24	1.091659
C13	H25	1.088541
C13	C19	1.508049
C14	C16	1.384236
C14	H26	1.082625
C15	H27	1.081881
C15	C17	1.385577
C16	H34	1.082006
C16	C20	1.389049
C17	H35	1.082062
C17	C20	1.387853
C18	H28	1.090577
C18	H30	1.090715
C18	H29	1.090195
C19	H32	1.090117
C19	H33	1.090307
C19	H31	1.090776
C20	H36	1.082273

Solvation input


CPCM Dielectric	-0.02276878Eh
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	-1600.38647372	Eh
Nuclear Repulsion	1871.77960606	Eh
Electronic Energy	-3472.16607979	Eh
One Electron Energy	-5917.47744495	Eh
Two Electron Energy	2445.31136516	Eh
Potential Energy	-3195.65091096	Eh
Kinetic Energy	1595.26443723	Eh
Virial Ratio	2.00321078
Dispersion correction	-0.015816727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.70769	-4.59237	2.11531
y	-3.68353	2.86882	-0.81471
z	-9.27326	8.24293	-1.03033
μ [Debye]			6.32897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38647372	Eh
Final Single Point Energy	-1600.40229045
CPCM Dielectric	-0.02276878	Eh
Nuclear Repulsion	1871.77960606	Eh
Dispersion correction	-0.015816727	Eh

Report data

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