Isoxathion_CONF39_water

Title:	Isoxathion_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382719
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_CONF39_water
S	-3.667132	0.598754	1.716586
P	-2.321747	-0.097762	0.548759
O	-0.857670	0.484434	0.986442
O	-2.451907	0.214394	-1.002716
O	-2.041670	-1.657750	0.568065
O	1.788929	-0.524345	-0.922660
N	0.452490	-0.533054	-0.652156
C	2.438685	0.246493	-0.038126
C	3.881965	0.362613	-0.169557
C	0.319767	0.230960	0.389552
C	1.543152	0.767212	0.839588
C	-2.988219	1.459968	-1.509176
C	-3.104421	-2.633285	0.679013
C	4.589607	1.157061	0.734141
C	4.573620	-0.311251	-1.177862
C	5.965330	1.271665	0.633567
C	5.950903	-0.191491	-1.272366
C	-4.413339	1.272235	-1.960482
C	-3.903362	-2.768650	-0.592816
C	6.650329	0.597985	-0.369968
H	1.711458	1.424613	1.675293
H	-2.913981	2.242840	-0.752730
H	-2.341287	1.738210	-2.339389
H	-2.594861	-3.563372	0.920941
H	-3.743833	-2.368961	1.523134
H	4.066193	1.686849	1.519656
H	4.048191	-0.931791	-1.891416
H	-5.068246	1.026627	-1.124895
H	-4.770825	2.200653	-2.406664
H	-4.493160	0.488246	-2.713522
H	-4.590213	-3.608079	-0.482885
H	-4.502074	-1.882314	-0.804198
H	-3.262027	-2.972024	-1.449927
H	6.503856	1.888305	1.340566
H	6.478803	-0.718315	-2.055914
H	7.725924	0.686158	-0.446144

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	1.912855
P2	O3	1.635249
P2	O4	1.587910
P2	O5	1.585048
O3	C10	1.344204
O4	C12	1.447614
O5	C13	1.446865
O6	N7	1.363568
O6	C8	1.341184
N7	C10	1.298649
C8	C9	1.453897
C8	C11	1.357759
C9	C14	1.395914
C9	C15	1.396123
C10	C11	1.409528
C11	H21	1.076525
C12	H22	1.091151
C12	C18	1.506615
C12	H23	1.088666
C13	H24	1.087769
C13	H25	1.091446
C13	C19	1.508038
C14	C16	1.384147
C14	H26	1.082438
C15	C17	1.385706
C15	H27	1.081806
C16	C20	1.389299
C16	H34	1.081713
C17	H35	1.081744
C17	C20	1.388089
C18	H29	1.090337
C18	H30	1.089991
C18	H28	1.089694
C19	H33	1.089638
C19	H32	1.090289
C19	H31	1.090179
C20	H36	1.081888

Solvation input


CPCM Dielectric	-0.02911770Eh
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	-1600.37740409	Eh
Nuclear Repulsion	1849.61544893	Eh
Electronic Energy	-3449.99285302	Eh
One Electron Energy	-5873.62770923	Eh
Two Electron Energy	2423.63485621	Eh
Potential Energy	-3195.65219094	Eh
Kinetic Energy	1595.27478685	Eh
Virial Ratio	2.00319858
Dispersion correction	-0.015206240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.60381	6.75153	1.14772
y	-2.44544	2.81434	0.36890
z	-9.52209	8.95460	-0.56750
μ [Debye]			3.38680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37740409	Eh
Final Single Point Energy	-1600.39261033
CPCM Dielectric	-0.0291177	Eh
Nuclear Repulsion	1849.61544893	Eh
Dispersion correction	-0.015206240	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License