Isoxathion_CONF136_gas

Title:	Isoxathion_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382862
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_CONF136_gas
S	-1.837996	-0.763918	1.893675
P	-2.120084	-0.590300	0.008712
O	-0.974053	-1.200144	-0.959909
O	-2.205809	0.883643	-0.583491
O	-3.391419	-1.311352	-0.607040
O	2.363583	-1.014157	-1.441930
N	1.130393	-1.514135	-1.709046
C	2.300117	-0.099103	-0.473984
C	3.541064	0.537397	-0.058967
C	0.332643	-0.892033	-0.897183
C	1.009419	0.036381	-0.071786
C	-2.958873	1.921570	0.057230
C	-4.027009	-2.439760	0.013754
C	3.527435	1.484349	0.964639
C	4.753457	0.215254	-0.668932
C	4.699567	2.096874	1.369865
C	5.923894	0.831038	-0.258803
C	-2.277950	3.243268	-0.202100
C	-5.228928	-1.998728	0.814919
C	5.902689	1.772539	0.758940
H	0.604070	0.666796	0.699013
H	-3.971220	1.913187	-0.352073
H	-3.025592	1.726817	1.131075
H	-4.313493	-3.099753	-0.804379
H	-3.318913	-2.977213	0.647792
H	2.596339	1.742584	1.452142
H	4.786819	-0.516874	-1.463910
H	-1.283791	3.269613	0.242700
H	-2.183582	3.441690	-1.268885
H	-2.864953	4.048602	0.239425
H	-5.934817	-1.442765	0.198270
H	-5.746389	-2.872383	1.212002
H	-4.929379	-1.375968	1.657175
H	4.674466	2.827953	2.166751
H	6.858282	0.572512	-0.738533
H	6.819720	2.250664	1.076124

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	1.913845
P2	O3	1.619729
P2	O4	1.590774
P2	O5	1.585988
O3	C10	1.343995
O4	C12	1.433500
O5	C13	1.436198
O6	N7	1.357235
O6	C8	1.333518
N7	C10	1.297127
C8	C9	1.455102
C8	C11	1.358683
C9	C15	1.394894
C9	C14	1.394515
C10	C11	1.414658
C11	H21	1.075110
C12	H23	1.093400
C12	C18	1.509236
C12	H22	1.091992
C13	H25	1.091907
C13	H24	1.089498
C13	C19	1.510293
C14	H26	1.082259
C14	C16	1.383217
C15	H27	1.081256
C15	C17	1.384673
C16	H34	1.081727
C16	C20	1.387777
C17	H35	1.081692
C17	C20	1.386605
C18	H29	1.089177
C18	H30	1.089991
C18	H28	1.089446
C19	H33	1.089475
C19	H32	1.090282
C19	H31	1.089784
C20	H36	1.081737

Total SCF energy

	Value	Units
Total Energy	-1600.36833451	Eh
Nuclear Repulsion	1860.01988788	Eh
Electronic Energy	-3460.38822239	Eh
One Electron Energy	-5892.81168227	Eh
Two Electron Energy	2432.42345988	Eh
Potential Energy	-3195.69273240	Eh
Kinetic Energy	1595.32439789	Eh
Virial Ratio	2.00316170
Dispersion correction	-0.015009218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.67471	9.10249	-0.57222
y	10.74481	-9.54360	1.20121
z	5.50703	-4.87329	0.63375
μ [Debye]			3.74600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36833451	Eh
Final Single Point Energy	-1600.38334373
Nuclear Repulsion	1860.01988788	Eh
Dispersion correction	-0.015009218	Eh

Report data

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