Isoxathion_CONF168_gas

Title:	Isoxathion_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382851
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_CONF168_gas
S	-2.023481	-1.234740	1.739548
P	-2.436878	-0.735383	-0.065399
O	-1.226784	-0.973868	-1.139281
O	-2.864327	0.766015	-0.334523
O	-3.590807	-1.519936	-0.814180
O	1.521149	0.977556	-1.507323
N	0.288177	0.562092	-1.888790
C	1.913096	0.338173	-0.401174
C	3.216542	0.670848	0.152602
C	-0.049409	-0.333534	-1.012517
C	0.941020	-0.532799	-0.024874
C	-2.836178	1.801754	0.657754
C	-3.848524	-2.912923	-0.581090
C	3.620099	0.096615	1.357767
C	4.073579	1.559484	-0.496594
C	4.855280	0.400014	1.901115
C	5.308689	1.860483	0.052682
C	-1.469582	2.435824	0.766906
C	-5.068295	-3.079693	0.292968
C	5.704575	1.283753	1.250219
H	0.909856	-1.212014	0.807843
H	-3.579752	2.525088	0.325634
H	-3.157151	1.400945	1.621528
H	-3.997834	-3.356550	-1.565153
H	-2.981859	-3.396483	-0.124468
H	2.963609	-0.588707	1.878069
H	3.780481	2.016087	-1.432021
H	-1.114355	2.783673	-0.202349
H	-1.520289	3.293147	1.438943
H	-0.739357	1.737870	1.177046
H	-5.938024	-2.589508	-0.143366
H	-5.299216	-4.139488	0.403954
H	-4.894557	-2.666412	1.285885
H	5.154682	-0.052913	2.836677
H	5.965561	2.550631	-0.459507
H	6.670381	1.521855	1.675387

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	1.917834
P2	O3	1.635367
P2	O4	1.584088
P2	O5	1.583587
O3	C10	1.346220
O4	C12	1.434629
O5	C13	1.435675
O6	N7	1.355857
O6	C8	1.336413
N7	C10	1.297677
C8	C11	1.358354
C8	C9	1.454755
C9	C15	1.394863
C9	C14	1.394641
C10	C11	1.412832
C11	H21	1.075045
C12	H23	1.092031
C12	C18	1.510478
C12	H22	1.089228
C13	H25	1.092448
C13	H24	1.089715
C13	C19	1.509845
C14	C16	1.383094
C14	H26	1.082294
C15	C17	1.384847
C15	H27	1.081396
C16	H34	1.081693
C16	C20	1.387790
C17	C20	1.386881
C17	H35	1.081722
C18	H30	1.090222
C18	H29	1.090508
C18	H28	1.089330
C19	H33	1.089436
C19	H32	1.090325
C19	H31	1.089540
C20	H36	1.081777

Total SCF energy

	Value	Units
Total Energy	-1600.36761508	Eh
Nuclear Repulsion	1886.65380224	Eh
Electronic Energy	-3487.02141732	Eh
One Electron Energy	-5946.26432252	Eh
Two Electron Energy	2459.24290520	Eh
Potential Energy	-3195.69227745	Eh
Kinetic Energy	1595.32466237	Eh
Virial Ratio	2.00316108
Dispersion correction	-0.016368074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.06307	3.40781	0.34474
y	1.58752	-1.65289	-0.06537
z	7.82885	-6.99146	0.83739
μ [Debye]			2.30779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36761508	Eh
Final Single Point Energy	-1600.38398315
Nuclear Repulsion	1886.65380224	Eh
Dispersion correction	-0.016368074	Eh

Report data

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