Isoxathion_CONF39_octanol

Title:	Isoxathion_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382788
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_CONF39_octanol
S	-3.684426	0.578422	1.716673
P	-2.331354	-0.103683	0.548931
O	-0.872111	0.488480	0.991110
O	-2.462705	0.213382	-1.001328
O	-2.039537	-1.660764	0.561559
O	1.772123	-0.512621	-0.918798
N	0.437996	-0.522224	-0.646539
C	2.423126	0.252565	-0.035246
C	3.866988	0.366268	-0.170105
C	0.304605	0.238797	0.396678
C	1.530333	0.772184	0.846732
C	-2.968898	1.470806	-1.503661
C	-3.085504	-2.648763	0.687818
C	4.580575	1.158791	0.730460
C	4.554280	-0.309705	-1.180004
C	5.956354	1.268588	0.626390
C	5.931555	-0.194262	-1.278671
C	-4.388441	1.312503	-1.983798
C	-3.891626	-2.806319	-0.577117
C	6.636530	0.592246	-0.378332
H	1.699798	1.426188	1.684970
H	-2.897824	2.246714	-0.738921
H	-2.302444	1.748658	-2.319345
H	-2.561097	-3.570417	0.932937
H	-3.723685	-2.389407	1.535052
H	4.062232	1.690638	1.518197
H	4.025308	-0.930040	-1.891461
H	-5.064333	1.070596	-1.163654
H	-4.722645	2.251251	-2.427593
H	-4.468156	0.537409	-2.746584
H	-4.566199	-3.654940	-0.457296
H	-4.504843	-1.930353	-0.790879
H	-3.253522	-3.005953	-1.438016
H	6.498859	1.884333	1.331686
H	6.455466	-0.723503	-2.063774
H	7.712392	0.677932	-0.458468

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	1.913032
P2	O3	1.635717
P2	O4	1.587793
P2	O5	1.584240
O3	C10	1.341772
O4	C12	1.445574
O5	C13	1.444344
O6	N7	1.361658
O6	C8	1.337901
N7	C10	1.298171
C8	C9	1.454597
C8	C11	1.358296
C9	C14	1.395821
C9	C15	1.396140
C10	C11	1.410482
C11	H21	1.076607
C12	H22	1.091747
C12	C18	1.506882
C12	H23	1.089359
C13	H24	1.088362
C13	H25	1.091946
C13	C19	1.508217
C14	C16	1.384071
C14	H26	1.082622
C15	C17	1.385622
C15	H27	1.082034
C16	C20	1.389080
C16	H34	1.082079
C17	H35	1.082112
C17	C20	1.387874
C18	H29	1.090823
C18	H30	1.090398
C18	H28	1.089947
C19	H33	1.090036
C19	H32	1.090434
C19	H31	1.090671
C20	H36	1.082240

Solvation input


CPCM Dielectric	-0.02488846Eh
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	-1600.38705651	Eh
Nuclear Repulsion	1849.92087427	Eh
Electronic Energy	-3450.30793078	Eh
One Electron Energy	-5874.06629561	Eh
Two Electron Energy	2423.75836483	Eh
Potential Energy	-3195.66655831	Eh
Kinetic Energy	1595.27950180	Eh
Virial Ratio	2.00320167
Dispersion correction	-0.015169236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.36866	6.52493	1.15627
y	-2.43118	2.74922	0.31805
z	-9.53070	8.95564	-0.57506
μ [Debye]			3.38049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38705651	Eh
Final Single Point Energy	-1600.40222575
CPCM Dielectric	-0.02488846	Eh
Nuclear Repulsion	1849.92087427	Eh
Dispersion correction	-0.015169236	Eh

Report data

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