Isoxathion_CONF154_water

Title:	Isoxathion_CONF154_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382740
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_CONF154_water
S	-2.360041	1.108526	1.967617
P	-2.431281	-0.161484	0.537225
O	-1.279649	-1.319284	0.522340
O	-2.250030	0.402458	-0.937249
O	-3.725940	-1.061100	0.605498
O	1.974423	-1.639896	-0.330801
N	0.705766	-2.113337	-0.192813
C	2.034569	-0.350925	0.028875
C	3.325384	0.314637	-0.050244
C	0.019703	-1.105234	0.254183
C	0.799457	0.060002	0.420506
C	-2.615881	1.747787	-1.325634
C	-3.969874	-2.322811	-0.064110
C	3.420176	1.672528	0.259218
C	4.474578	-0.384569	-0.425143
C	4.643613	2.317933	0.195833
C	5.695130	0.268335	-0.487065
C	-1.397836	2.632341	-1.378255
C	-3.961587	-2.228977	-1.569091
C	5.784590	1.618437	-0.176989
H	0.498240	1.028965	0.780316
H	-3.078620	1.648704	-2.306007
H	-3.364938	2.148546	-0.641388
H	-3.248347	-3.057950	0.292797
H	-4.952799	-2.620225	0.295099
H	2.537394	2.228138	0.549037
H	4.427815	-1.437728	-0.667489
H	-0.958443	2.768671	-0.390332
H	-0.638769	2.229186	-2.048570
H	-1.688947	3.613799	-1.753699
H	-2.964396	-2.063107	-1.974114
H	-4.323782	-3.176404	-1.968851
H	-4.626239	-1.443070	-1.927114
H	4.707031	3.370158	0.438695
H	6.579801	-0.282237	-0.777806
H	6.739871	2.124193	-0.224730

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	1.914163
P2	O4	1.589011
P2	O3	1.633089
P2	O5	1.578009
O3	C10	1.343890
O4	C12	1.447273
O5	C13	1.449066
O6	N7	1.361131
O6	C8	1.339564
N7	C10	1.298753
C8	C11	1.359315
C8	C9	1.454454
C9	C14	1.395930
C9	C15	1.396454
C10	C11	1.411898
C11	H21	1.076608
C12	H22	1.088612
C12	C18	1.506266
C12	H23	1.090819
C13	H24	1.090144
C13	H25	1.087947
C13	C19	1.507926
C14	H26	1.082590
C14	C16	1.384689
C15	C17	1.385592
C15	H27	1.081694
C16	C20	1.389287
C16	H34	1.081749
C17	C20	1.388137
C17	H35	1.081805
C18	H29	1.089972
C18	H30	1.090396
C18	H28	1.089791
C19	H31	1.089012
C19	H33	1.089767
C19	H32	1.090234
C20	H36	1.081957

Solvation input


CPCM Dielectric	-0.02777820Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.37661600	Eh
Nuclear Repulsion	1885.72129010	Eh
Electronic Energy	-3486.09790610	Eh
One Electron Energy	-5944.81289449	Eh
Two Electron Energy	2458.71498838	Eh
Potential Energy	-3195.63968290	Eh
Kinetic Energy	1595.26306689	Eh
Virial Ratio	2.00320546
Dispersion correction	-0.016560570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.43417	1.61681	0.18264
y	6.63881	-5.38398	1.25483
z	-12.57632	10.90169	-1.67463
μ [Debye]			5.33918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.376616	Eh
Final Single Point Energy	-1600.39317657
CPCM Dielectric	-0.0277782	Eh
Nuclear Repulsion	1885.7212901	Eh
Dispersion correction	-0.016560570	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License