Isoxathion_CONF145_gas

Title:	Isoxathion_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382860
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_CONF145_gas
S	-4.135144	-0.441524	0.697527
P	-2.332805	-0.408674	0.081172
O	-1.269450	-0.008597	1.241359
O	-1.994896	0.577098	-1.127719
O	-1.682918	-1.775945	-0.422335
O	1.684989	1.638500	1.033533
N	0.378353	1.554315	1.387624
C	2.075005	0.522345	0.411812
C	3.457767	0.442510	-0.033812
C	-0.006948	0.384006	0.980490
C	1.026558	-0.338549	0.343313
C	-2.732029	1.787709	-1.363203
C	-2.428467	-2.681975	-1.251269
C	4.407909	1.367295	0.399132
C	3.846268	-0.572117	-0.907707
C	5.719385	1.270697	-0.034600
C	5.158171	-0.664829	-1.336607
C	-2.468946	2.853639	-0.324157
C	-2.922347	-3.855072	-0.439180
C	6.099534	0.257462	-0.901885
H	0.986586	-1.331582	-0.066566
H	-2.408621	2.116506	-2.350033
H	-3.797384	1.551727	-1.414041
H	-3.266602	-2.168662	-1.729444
H	-1.744762	-2.999943	-2.038772
H	4.127876	2.159028	1.080349
H	3.116395	-1.287355	-1.264251
H	-2.975850	3.772349	-0.621508
H	-2.855573	2.568460	0.654041
H	-1.406694	3.069362	-0.223287
H	-3.432848	-4.564324	-1.091243
H	-2.098196	-4.376684	0.046669
H	-3.627201	-3.529284	0.324817
H	6.448938	1.991567	0.309303
H	5.445518	-1.455589	-2.016510
H	7.125062	0.186787	-1.239053

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	1.905098
P2	O3	1.623829
P2	O4	1.596041
P2	O5	1.595400
O3	C10	1.347628
O4	C12	1.436801
O5	C13	1.436616
O6	C8	1.335834
O6	N7	1.356379
N7	C10	1.297628
C8	C9	1.454986
C8	C11	1.358334
C9	C14	1.394789
C9	C15	1.394308
C10	C11	1.412875
C11	H21	1.075041
C12	H22	1.089281
C12	H23	1.092361
C12	C18	1.511634
C13	C19	1.509822
C13	H25	1.090283
C13	H24	1.092983
C14	C16	1.384711
C14	H26	1.081349
C15	C17	1.383344
C15	H27	1.082314
C16	H34	1.081744
C16	C20	1.386846
C17	H35	1.081729
C17	C20	1.387721
C18	H28	1.090595
C18	H30	1.088619
C18	H29	1.089807
C19	H32	1.089657
C19	H33	1.089334
C19	H31	1.090337
C20	H36	1.081843

Total SCF energy

	Value	Units
Total Energy	-1600.36716725	Eh
Nuclear Repulsion	1879.85892258	Eh
Electronic Energy	-3480.22608983	Eh
One Electron Energy	-5932.58366755	Eh
Two Electron Energy	2452.35757772	Eh
Potential Energy	-3195.68743743	Eh
Kinetic Energy	1595.32027019	Eh
Virial Ratio	2.00316356
Dispersion correction	-0.015996031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.68478	-0.53845	1.14633
y	-3.94663	3.24385	-0.70278
z	-10.57130	8.94167	-1.62963
μ [Debye]			5.37016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36716725	Eh
Final Single Point Energy	-1600.38316328
Nuclear Repulsion	1879.85892258	Eh
Dispersion correction	-0.015996031	Eh

Report data

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