Isoxathion_CONF72_octanol

Title:	Isoxathion_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382772
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_CONF72_octanol
S	-1.992604	-0.258068	2.357256
P	-2.411621	-0.681797	0.538556
O	-1.173091	-1.348570	-0.307757
O	-2.872062	0.505883	-0.411004
O	-3.484051	-1.827465	0.365232
O	1.482645	0.413435	-1.473843
N	0.214206	-0.058472	-1.591046
C	2.011224	0.049765	-0.297914
C	3.380246	0.448723	-0.010661
C	-0.006502	-0.701955	-0.484562
C	1.093202	-0.673287	0.395858
C	-2.985195	1.888621	-0.001879
C	-4.357189	-2.023258	-0.773383
C	4.156624	1.120883	-0.956324
C	3.933381	0.140754	1.233699
C	5.463718	1.471490	-0.657614
C	5.239640	0.493555	1.524641
C	-1.704632	2.644786	-0.244109
C	-3.634420	-2.416509	-2.037722
C	6.009564	1.159649	0.579765
H	1.176675	-1.130883	1.366332
H	-3.801137	2.293557	-0.598779
H	-3.279335	1.938445	1.047572
H	-5.027118	-2.819545	-0.453708
H	-4.957937	-1.124723	-0.922568
H	3.753734	1.369925	-1.929201
H	3.343226	-0.376372	1.979581
H	-1.398208	2.595651	-1.288843
H	-1.864069	3.694394	0.008157
H	-0.890133	2.274352	0.379436
H	-3.046629	-1.600875	-2.458594
H	-2.984767	-3.277772	-1.881772
H	-4.380898	-2.698102	-2.782006
H	6.058737	1.989622	-1.398200
H	5.657194	0.247622	2.492162
H	7.031428	1.434094	0.807350

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	1.913842
P2	O4	1.588790
P2	O5	1.578829
P2	O3	1.641581
O3	C10	1.345474
O4	C12	1.446425
O5	C13	1.448154
O6	C8	1.339575
O6	N7	1.358444
N7	C10	1.298880
C8	C11	1.359003
C8	C9	1.454614
C9	C14	1.396009
C9	C15	1.396150
C10	C11	1.409010
C11	H21	1.076188
C12	H23	1.091031
C12	C18	1.506752
C12	H22	1.089047
C13	H25	1.091109
C13	H24	1.088609
C13	C19	1.508507
C14	C16	1.385874
C14	H26	1.082050
C15	H27	1.082609
C15	C17	1.383990
C16	H34	1.082116
C16	C20	1.387912
C17	C20	1.388976
C17	H35	1.082096
C18	H30	1.090614
C18	H28	1.089853
C18	H29	1.091208
C19	H31	1.089904
C19	H33	1.091092
C19	H32	1.090020
C20	H36	1.082276

Solvation input


CPCM Dielectric	-0.02307030Eh
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	-1600.38538065	Eh
Nuclear Repulsion	1887.19449873	Eh
Electronic Energy	-3487.57987938	Eh
One Electron Energy	-5948.32131210	Eh
Two Electron Energy	2460.74143273	Eh
Potential Energy	-3195.64404102	Eh
Kinetic Energy	1595.25866038	Eh
Virial Ratio	2.00321372
Dispersion correction	-0.016660296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.58732	1.80965	0.22233
y	5.91670	-5.35052	0.56618
z	-6.51481	6.11643	-0.39838
μ [Debye]			1.84817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38538065	Eh
Final Single Point Energy	-1600.40204094
CPCM Dielectric	-0.0230703	Eh
Nuclear Repulsion	1887.19449873	Eh
Dispersion correction	-0.016660296	Eh

Report data

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