Isoxathion_CONF130_gas

Title:	Isoxathion_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382863
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_CONF130_gas
S	-2.060983	0.472596	2.209905
P	-2.399682	-0.399624	0.549549
O	-1.184886	-1.320979	-0.047680
O	-2.766808	0.524410	-0.697584
O	-3.537377	-1.499672	0.588637
O	1.651287	-0.240194	-1.554403
N	0.381680	-0.715184	-1.595662
C	2.044708	-0.053190	-0.290358
C	3.396734	0.436200	-0.066176
C	0.022282	-0.815444	-0.352839
C	1.031290	-0.402589	0.544636
C	-2.687638	1.956861	-0.688554
C	-3.930332	-2.277104	-0.557031
C	3.872781	0.580593	1.236864
C	4.234545	0.757254	-1.134264
C	5.159088	1.034095	1.467506
C	5.520900	1.212210	-0.897409
C	-1.287206	2.447169	-0.971325
C	-5.092978	-3.148619	-0.150589
C	5.988176	1.351425	0.400794
H	0.983840	-0.380543	1.618672
H	-3.379820	2.279734	-1.465458
H	-3.046924	2.339145	0.268919
H	-4.212341	-1.611211	-1.375242
H	-3.088735	-2.886170	-0.892050
H	3.237104	0.333275	2.077162
H	3.886556	0.651245	-2.152572
H	-0.895491	2.025655	-1.896249
H	-1.296872	3.533216	-1.069133
H	-0.607098	2.196051	-0.157011
H	-4.819547	-3.822106	0.660591
H	-5.946392	-2.551995	0.169019
H	-5.404793	-3.755174	-1.000877
H	5.515954	1.138961	2.483270
H	6.161976	1.457518	-1.733469
H	6.994658	1.704536	0.581489

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	1.905851
P2	O4	1.594980
P2	O5	1.583030
P2	O3	1.637470
O3	C10	1.343854
O4	C12	1.434666
O5	C13	1.439225
O6	C8	1.336997
O6	N7	1.356178
N7	C10	1.297624
C8	C9	1.455244
C8	C11	1.358790
C9	C14	1.394770
C9	C15	1.394925
C10	C11	1.412093
C11	H21	1.075310
C12	H23	1.091779
C12	C18	1.510487
C12	H22	1.089469
C13	C19	1.508801
C13	H25	1.091551
C13	H24	1.091976
C14	C16	1.383273
C14	H26	1.082290
C15	C17	1.384845
C15	H27	1.081335
C16	C20	1.387790
C16	H34	1.081724
C17	C20	1.386744
C17	H35	1.081735
C18	H30	1.090282
C18	H28	1.089311
C18	H29	1.090485
C19	H32	1.089231
C19	H31	1.089203
C19	H33	1.090012
C20	H36	1.081824

Total SCF energy

	Value	Units
Total Energy	-1600.36839056	Eh
Nuclear Repulsion	1878.40104785	Eh
Electronic Energy	-3478.76943841	Eh
One Electron Energy	-5929.79642328	Eh
Two Electron Energy	2451.02698487	Eh
Potential Energy	-3195.68093674	Eh
Kinetic Energy	1595.31254617	Eh
Virial Ratio	2.00316919
Dispersion correction	-0.016228127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.75712	3.16199	0.40487
y	3.15921	-2.81412	0.34508
z	-4.98686	4.60082	-0.38603
μ [Debye]			1.67069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36839056	Eh
Final Single Point Energy	-1600.38461869
Nuclear Repulsion	1878.40104785	Eh
Dispersion correction	-0.016228127	Eh

Report data

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