Isoxathion_CONF25_water

Title:	Isoxathion_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382726
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_CONF25_water
S	-1.747375	-1.299799	1.507127
P	-2.129495	-0.358778	-0.114833
O	-1.009071	-0.521300	-1.294680
O	-2.235881	1.221823	-0.049507
O	-3.421759	-0.762794	-0.938009
O	2.358630	-0.802705	-1.440284
N	1.098348	-1.132449	-1.835640
C	2.315829	0.094782	-0.445341
C	3.579836	0.569865	0.095107
C	0.315196	-0.425690	-1.078583
C	1.019412	0.383344	-0.161402
C	-2.806193	1.903838	1.092605
C	-3.833331	-2.145961	-1.080583
C	4.779778	0.357694	-0.586119
C	3.593189	1.252867	1.312313
C	5.970906	0.823590	-0.052911
C	4.787475	1.715298	1.838829
C	-4.290713	1.673223	1.222585
C	-4.951924	-2.466252	-0.123679
C	5.979500	1.501414	1.158635
H	0.632618	1.075720	0.566798
H	-2.275572	1.591368	1.993634
H	-2.586494	2.954790	0.918214
H	-4.153950	-2.246052	-2.115930
H	-2.983181	-2.814098	-0.931213
H	4.793400	-0.160297	-1.535807
H	2.670803	1.416362	1.854935
H	-4.528966	0.638668	1.472655
H	-4.670558	2.299148	2.030387
H	-4.821605	1.945414	0.310839
H	-5.810508	-1.813222	-0.279059
H	-5.278213	-3.493160	-0.290071
H	-4.628439	-2.381259	0.913269
H	6.895933	0.657612	-0.588666
H	4.787521	2.240781	2.784351
H	6.912078	1.862206	1.571772

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	1.913711
P2	O3	1.635177
P2	O4	1.585524
P2	O5	1.584548
O3	C10	1.345185
O4	C12	1.447349
O5	C13	1.450128
O6	N7	1.361377
O6	C8	1.340607
N7	C10	1.298449
C8	C9	1.454476
C8	C11	1.358156
C9	C14	1.396047
C9	C15	1.395801
C10	C11	1.411268
C11	H21	1.076694
C12	C18	1.507938
C12	H23	1.087741
C12	H22	1.091352
C13	H24	1.088466
C13	H25	1.091546
C13	C19	1.506487
C14	H26	1.081854
C14	C16	1.385697
C15	C17	1.384695
C15	H27	1.082573
C16	H34	1.081784
C16	C20	1.388295
C17	H35	1.081732
C17	C20	1.389005
C18	H28	1.090689
C18	H29	1.090233
C18	H30	1.089594
C19	H32	1.090271
C19	H33	1.089554
C19	H31	1.089843
C20	H36	1.081922

Solvation input


CPCM Dielectric	-0.02795356Eh
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	-1600.37913424	Eh
Nuclear Repulsion	1863.96871794	Eh
Electronic Energy	-3464.34785218	Eh
One Electron Energy	-5901.63984433	Eh
Two Electron Energy	2437.29199216	Eh
Potential Energy	-3195.65961650	Eh
Kinetic Energy	1595.28048226	Eh
Virial Ratio	2.00319608
Dispersion correction	-0.015730898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.53572	11.91868	-0.61703
y	4.59208	-2.96191	1.63017
z	7.83665	-6.52938	1.30727
μ [Debye]			5.53806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37913424	Eh
Final Single Point Energy	-1600.39486514
CPCM Dielectric	-0.02795356	Eh
Nuclear Repulsion	1863.96871794	Eh
Dispersion correction	-0.015730898	Eh

Report data

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