Isoxathion_CONF114_water

Title:	Isoxathion_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382759
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_CONF114_water
S	-1.427461	-1.434176	1.727150
P	-2.153083	-0.469519	0.243817
O	-1.109049	-0.255458	-1.010189
O	-2.641324	0.981567	0.626691
O	-3.366634	-1.096938	-0.556545
O	1.672032	1.687738	-0.880767
N	0.354894	1.494770	-1.150891
C	2.216967	0.567763	-0.379163
C	3.625996	0.596042	-0.021062
C	0.121617	0.261823	-0.814804
C	1.262186	-0.396414	-0.314167
C	-3.140853	1.975626	-0.305669
C	-3.423358	-2.507466	-0.880530
C	4.417166	1.717905	-0.276397
C	4.196642	-0.517964	0.597195
C	5.755289	1.719158	0.083327
C	5.534137	-0.509324	0.953542
C	-4.646423	1.959884	-0.376131
C	-4.384879	-3.213283	0.038690
C	6.317452	0.609349	0.698962
H	1.346048	-1.413041	0.027579
H	-2.779056	2.925484	0.084217
H	-2.697664	1.832033	-1.291769
H	-3.751705	-2.557562	-1.917261
H	-2.427994	-2.951873	-0.825472
H	3.998934	2.592610	-0.756239
H	3.594648	-1.393187	0.805290
H	-5.094356	2.069603	0.611352
H	-4.973271	2.802693	-0.985424
H	-5.027860	1.050022	-0.836876
H	-4.044977	-3.177555	1.073532
H	-5.382827	-2.778878	-0.018587
H	-4.457316	-4.260047	-0.256366
H	6.360915	2.592636	-0.118003
H	5.965314	-1.377369	1.433922
H	7.362109	0.615512	0.980215

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	1.912424
P2	O3	1.645710
P2	O4	1.578171
P2	O5	1.583332
O3	C10	1.349183
O4	C12	1.451543
O5	C13	1.448369
O6	N7	1.358328
O6	C8	1.342723
N7	C10	1.299050
C8	C9	1.454097
C8	C11	1.358480
C9	C14	1.396325
C9	C15	1.396026
C10	C11	1.408833
C11	H21	1.075804
C12	H22	1.088641
C12	C18	1.507300
C12	H23	1.090609
C13	H24	1.088638
C13	H25	1.091457
C13	C19	1.505877
C14	H26	1.081793
C14	C16	1.385632
C15	C17	1.384179
C15	H27	1.082458
C16	H34	1.081795
C16	C20	1.388060
C17	H35	1.081749
C17	C20	1.389181
C18	H29	1.090135
C18	H30	1.088866
C18	H28	1.089865
C19	H33	1.089963
C19	H31	1.089820
C19	H32	1.089903
C20	H36	1.081873

Solvation input


CPCM Dielectric	-0.02608250Eh
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	-1600.37771428	Eh
Nuclear Repulsion	1859.19388502	Eh
Electronic Energy	-3459.57159930	Eh
One Electron Energy	-5892.34826369	Eh
Two Electron Energy	2432.77666439	Eh
Potential Energy	-3195.65276326	Eh
Kinetic Energy	1595.27504898	Eh
Virial Ratio	2.00319861
Dispersion correction	-0.015479321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.72872	9.94445	0.21573
y	-2.96353	2.16757	-0.79596
z	-2.33519	1.40302	-0.93217
μ [Debye]			3.16353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37771428	Eh
Final Single Point Energy	-1600.3931936
CPCM Dielectric	-0.0260825	Eh
Nuclear Repulsion	1859.19388502	Eh
Dispersion correction	-0.015479321	Eh

Report data

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