Isoxathion_CONF70_water

Title:	Isoxathion_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382706
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_CONF70_water
S	-2.499039	0.116023	2.153628
P	-2.481236	-0.162161	0.264748
O	-1.133413	0.396439	-0.504869
O	-3.569110	0.574763	-0.622566
O	-2.619484	-1.674611	-0.168899
O	1.766776	-0.994408	0.620344
N	0.410835	-1.016832	0.489315
C	2.273780	0.099891	0.032637
C	3.717460	0.273532	0.059333
C	0.120361	0.067578	-0.164383
C	1.257880	0.832851	-0.492373
C	-3.901914	1.972092	-0.427898
C	-2.641490	-2.112441	-1.555164
C	4.290590	1.372874	-0.582317
C	4.543060	-0.648152	0.706247
C	5.664370	1.544003	-0.579328
C	5.917209	-0.470408	0.704378
C	-5.228663	2.099631	0.273171
C	-1.810595	-3.361529	-1.679456
C	6.482385	0.622495	0.062031
H	1.298268	1.766170	-1.027489
H	-3.113842	2.479880	0.130928
H	-3.933667	2.408246	-1.424816
H	-3.682920	-2.297273	-1.816627
H	-2.260056	-1.332116	-2.214856
H	3.665049	2.097032	-1.088483
H	4.124556	-1.508025	1.211897
H	-5.488171	3.155152	0.354817
H	-6.023473	1.602183	-0.281896
H	-5.189273	1.684059	1.279582
H	-1.853142	-3.711534	-2.710449
H	-0.766596	-3.172334	-1.433025
H	-2.184402	-4.160240	-1.039843
H	6.097628	2.398812	-1.081013
H	6.547881	-1.191579	1.206808
H	7.555999	0.756130	0.060828

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	1.909338
P2	O3	1.649537
P2	O5	1.579452
P2	O4	1.585513
O3	C10	1.340160
O4	C12	1.449546
O5	C13	1.453929
O6	C8	1.341619
O6	N7	1.362442
N7	C10	1.299092
C8	C9	1.454330
C8	C11	1.358278
C9	C14	1.395975
C9	C15	1.396286
C10	C11	1.409670
C11	H21	1.076599
C12	H22	1.091418
C12	H23	1.088616
C12	C18	1.505997
C13	H25	1.090684
C13	H24	1.089542
C13	C19	1.505342
C14	C16	1.384401
C14	H26	1.082548
C15	C17	1.385598
C15	H27	1.081762
C16	C20	1.389125
C16	H34	1.081711
C17	H35	1.081791
C17	C20	1.387974
C18	H30	1.089548
C18	H28	1.090016
C18	H29	1.089622
C19	H32	1.089246
C19	H31	1.089615
C19	H33	1.089392
C20	H36	1.081900

Solvation input


CPCM Dielectric	-0.03233532Eh
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	-1600.37859352	Eh
Nuclear Repulsion	1850.84556976	Eh
Electronic Energy	-3451.22416328	Eh
One Electron Energy	-5875.99763462	Eh
Two Electron Energy	2424.77347133	Eh
Potential Energy	-3195.64935558	Eh
Kinetic Energy	1595.27076206	Eh
Virial Ratio	2.00320186
Dispersion correction	-0.015098163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.81475	3.73722	0.92247
y	1.66626	-0.12333	1.54293
z	-10.45364	7.69467	-2.75896
μ [Debye]			8.36999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37859352	Eh
Final Single Point Energy	-1600.39369168
CPCM Dielectric	-0.03233532	Eh
Nuclear Repulsion	1850.84556976	Eh
Dispersion correction	-0.015098163	Eh

Report data

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