Isoxathion_CONF57_octanol

Title:	Isoxathion_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382777
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_CONF57_octanol
S	-3.579042	-0.557053	1.977722
P	-2.329901	-0.190794	0.575308
O	-0.812001	-0.237315	1.196021
O	-2.323040	1.250495	-0.082985
O	-2.319657	-1.170865	-0.670188
O	1.681396	0.301458	-1.073648
N	0.363019	0.119961	-0.782706
C	2.415599	0.264115	0.045114
C	3.855526	0.438053	-0.080569
C	0.320155	-0.022441	0.507958
C	1.595068	0.058544	1.108357
C	-3.034760	1.622000	-1.284165
C	-2.755091	-2.547241	-0.628269
C	4.450969	0.654062	-1.324968
C	4.659371	0.387207	1.060034
C	5.824105	0.815214	-1.420079
C	6.030301	0.549398	0.957287
C	-4.534138	1.572428	-1.126440
C	-4.164140	-2.678701	-1.146157
C	6.617852	0.763233	-0.282902
H	1.840116	-0.023328	2.153344
H	-2.704081	2.639342	-1.485999
H	-2.701354	0.994226	-2.111320
H	-2.050437	-3.088196	-1.258269
H	-2.668829	-2.940774	0.385837
H	3.852838	0.698580	-2.225325
H	4.216061	0.219797	2.033420
H	-4.871405	2.179961	-0.286787
H	-4.990376	1.971897	-2.033094
H	-4.905892	0.556130	-0.994060
H	-4.430043	-3.735854	-1.184595
H	-4.880203	-2.178321	-0.494791
H	-4.259943	-2.274445	-2.154201
H	6.274636	0.982541	-2.389662
H	6.642155	0.507955	1.848807
H	7.689852	0.889213	-0.362274

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	1.913443
P2	O3	1.640570
P2	O4	1.584522
P2	O5	1.584899
O3	C10	1.342155
O4	C12	1.444782
O5	C13	1.444220
O6	C8	1.338685
O6	N7	1.362243
N7	C10	1.299203
C8	C9	1.455830
C8	C11	1.358682
C9	C14	1.396331
C9	C15	1.396326
C10	C11	1.411538
C11	H21	1.076452
C12	C18	1.508466
C12	H22	1.088609
C12	H23	1.090617
C13	H25	1.091201
C13	C19	1.506953
C13	H24	1.089068
C14	C16	1.385828
C14	H26	1.081843
C15	H27	1.082603
C15	C17	1.384309
C16	H34	1.082159
C16	C20	1.387771
C17	C20	1.388888
C17	H35	1.082077
C18	H28	1.089891
C18	H30	1.090223
C18	H29	1.090757
C19	H33	1.090300
C19	H31	1.090759
C19	H32	1.089681
C20	H36	1.082291

Solvation input


CPCM Dielectric	-0.02432286Eh
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	-1600.38531324	Eh
Nuclear Repulsion	1852.38325354	Eh
Electronic Energy	-3452.76856678	Eh
One Electron Energy	-5878.91184045	Eh
Two Electron Energy	2426.14327367	Eh
Potential Energy	-3195.63837520	Eh
Kinetic Energy	1595.25306196	Eh
Virial Ratio	2.00321720
Dispersion correction	-0.015552370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.56792	6.90485	1.33694
y	-2.25653	1.94528	-0.31124
z	-10.76707	9.69968	-1.06738
μ [Debye]			4.41978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38531324	Eh
Final Single Point Energy	-1600.40086561
CPCM Dielectric	-0.02432286	Eh
Nuclear Repulsion	1852.38325354	Eh
Dispersion correction	-0.015552370	Eh

Report data

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