Isoxathion_CONF172_octanol

Title:	Isoxathion_CONF172_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382796
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_CONF172_octanol
S	-3.825952	-0.436194	1.786034
P	-2.404890	-0.357668	0.509404
O	-1.019429	0.102917	1.236345
O	-2.610221	0.595216	-0.744207
O	-1.921135	-1.700176	-0.180490
O	1.521455	1.373577	-0.639667
N	0.209464	1.323040	-0.294015
C	2.226559	0.478872	0.064076
C	3.662744	0.423515	-0.161435
C	0.135378	0.389208	0.604791
C	1.383993	-0.200238	0.886633
C	-3.091947	1.952456	-0.620671
C	-2.856738	-2.588059	-0.836101
C	4.430329	-0.528825	0.511090
C	4.289988	1.316864	-1.032246
C	5.799955	-0.584897	0.317103
C	5.661207	1.255069	-1.220872
C	-3.850250	2.310553	-1.870706
C	-2.618315	-3.994006	-0.353937
C	6.419793	0.306956	-0.548742
H	1.602199	-0.984990	1.590603
H	-3.734114	2.038527	0.258862
H	-2.228098	2.602642	-0.478986
H	-3.883916	-2.280368	-0.627301
H	-2.690590	-2.495757	-1.909414
H	3.959115	-1.229489	1.188716
H	3.719256	2.067058	-1.563321
H	-4.722307	1.670715	-2.006664
H	-4.199703	3.340265	-1.789074
H	-3.221260	2.242068	-2.758537
H	-3.291442	-4.671710	-0.879894
H	-1.596415	-4.319171	-0.551001
H	-2.816197	-4.086084	0.714297
H	6.385133	-1.327199	0.843856
H	6.137823	1.953922	-1.895756
H	7.490750	0.263290	-0.698575

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	1.911902
P2	O3	1.630976
P2	O4	1.587983
P2	O5	1.585024
O3	C10	1.346997
O4	C12	1.445483
O5	C13	1.446898
O6	C8	1.339001
O6	N7	1.357700
N7	C10	1.298223
C8	C9	1.454836
C8	C11	1.359304
C9	C15	1.396359
C9	C14	1.395861
C10	C11	1.409227
C11	H21	1.076579
C12	H23	1.090436
C12	H22	1.092412
C12	C18	1.505272
C13	H25	1.090012
C13	H24	1.092413
C13	C19	1.505329
C14	C16	1.384431
C14	H26	1.082659
C15	C17	1.385511
C15	H27	1.081927
C16	H34	1.082088
C16	C20	1.388988
C17	H35	1.082140
C17	C20	1.387851
C18	H30	1.090212
C18	H29	1.090453
C18	H28	1.090120
C19	H32	1.090342
C19	H33	1.090302
C19	H31	1.090419
C20	H36	1.082269

Solvation input


CPCM Dielectric	-0.02220399Eh
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	-1600.38685433	Eh
Nuclear Repulsion	1845.07343756	Eh
Electronic Energy	-3445.46029189	Eh
One Electron Energy	-5864.07335092	Eh
Two Electron Energy	2418.61305903	Eh
Potential Energy	-3195.66696012	Eh
Kinetic Energy	1595.28010579	Eh
Virial Ratio	2.00320116
Dispersion correction	-0.014560105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58722	2.14660	1.55938
y	-4.57640	3.84384	-0.73255
z	-10.50593	9.45992	-1.04601
μ [Debye]			5.12312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38685433	Eh
Final Single Point Energy	-1600.40141444
CPCM Dielectric	-0.02220399	Eh
Nuclear Repulsion	1845.07343756	Eh
Dispersion correction	-0.014560105	Eh

Report data

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