Isoxathion_CONF38_octanol

Title:	Isoxathion_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382789
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_CONF38_octanol
S	-1.672451	-1.432551	1.491795
P	-2.220662	-0.789742	-0.227316
O	-1.042418	-0.600543	-1.346084
O	-2.974612	0.609506	-0.255582
O	-3.115413	-1.724907	-1.141795
O	1.640836	1.466401	-1.186066
N	0.378191	1.169488	-1.589013
C	2.137158	0.476898	-0.431925
C	3.491477	0.617086	0.080138
C	0.128203	0.004029	-1.073761
C	1.204667	-0.504554	-0.319121
C	-3.044535	1.529761	0.853851
C	-4.062517	-2.666075	-0.594473
C	4.316659	1.667898	-0.324278
C	3.979326	-0.324410	0.988202
C	5.606270	1.768613	0.173264
C	5.268521	-0.217402	1.480503
C	-1.815227	2.396383	0.953869
C	-5.271843	-1.994787	0.005639
C	6.086688	0.828952	1.074631
H	1.268682	-1.445781	0.198132
H	-3.931611	2.129913	0.657946
H	-3.212240	0.975452	1.778974
H	-4.343288	-3.291149	-1.439932
H	-3.557244	-3.299118	0.137467
H	3.965161	2.407943	-1.031179
H	3.350761	-1.142231	1.317350
H	-0.926960	1.816453	1.207668
H	-1.628300	2.937440	0.026390
H	-1.967052	3.131352	1.745567
H	-5.992321	-2.762724	0.290247
H	-5.027381	-1.428906	0.905633
H	-5.757965	-1.328683	-0.706996
H	6.238766	2.585838	-0.147934
H	5.635225	-0.953757	2.183554
H	7.094049	0.912007	1.461392

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	1.915485
P2	O4	1.589696
P2	O3	1.635756
P2	O5	1.584735
O3	C10	1.345370
O4	C12	1.443122
O5	C13	1.443040
O6	N7	1.358233
O6	C8	1.339470
N7	C10	1.298566
C8	C9	1.454662
C8	C11	1.358496
C9	C14	1.395953
C9	C15	1.396063
C10	C11	1.409579
C11	H21	1.075898
C12	H23	1.091438
C12	C18	1.507394
C12	H22	1.088791
C13	C19	1.507724
C13	H24	1.088279
C13	H25	1.091687
C14	H26	1.082094
C14	C16	1.385925
C15	C17	1.384137
C15	H27	1.082711
C16	H34	1.082163
C16	C20	1.387886
C17	H35	1.082114
C17	C20	1.388879
C18	H28	1.090757
C18	H30	1.090879
C18	H29	1.089909
C19	H32	1.090858
C19	H31	1.090788
C19	H33	1.089889
C20	H36	1.082247

Solvation input


CPCM Dielectric	-0.02242704Eh
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	-1600.38595554	Eh
Nuclear Repulsion	1879.32217948	Eh
Electronic Energy	-3479.70813502	Eh
One Electron Energy	-5932.48375095	Eh
Two Electron Energy	2452.77561593	Eh
Potential Energy	-3195.66551473	Eh
Kinetic Energy	1595.27955919	Eh
Virial Ratio	2.00320094
Dispersion correction	-0.016296756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.41536	6.43632	0.02096
y	2.53669	-2.96698	-0.43029
z	8.20339	-6.93551	1.26788
μ [Debye]			3.40364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38595554	Eh
Final Single Point Energy	-1600.4022523
CPCM Dielectric	-0.02242704	Eh
Nuclear Repulsion	1879.32217948	Eh
Dispersion correction	-0.016296756	Eh

Report data

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