Isoxathion_CONF139_gas

Title:	Isoxathion_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382861
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_CONF139_gas
S	-4.000446	-0.289966	1.218098
P	-2.457256	-0.305016	0.098622
O	-1.114978	-0.488690	1.031448
O	-2.138976	0.975937	-0.790300
O	-2.320708	-1.407392	-1.030175
O	1.865832	-1.089247	-0.500369
N	0.564628	-1.400048	-0.271154
C	2.213267	0.006753	0.179303
C	3.580737	0.486539	0.051927
C	0.136202	-0.481674	0.539737
C	1.137004	0.454928	0.876104
C	-2.645547	2.274096	-0.459168
C	-2.462837	-2.802391	-0.708609
C	4.447086	-0.039672	-0.905951
C	4.037606	1.494795	0.900017
C	5.741606	0.441379	-1.010714
C	5.331005	1.972149	0.790506
C	-1.890835	2.910945	0.685580
C	-3.819608	-3.304473	-1.141301
C	6.188048	1.446826	-0.166236
H	1.046791	1.309831	1.522410
H	-2.534899	2.857496	-1.372153
H	-3.710617	2.203510	-0.227233
H	-1.652531	-3.306602	-1.232787
H	-2.313085	-2.973216	0.360957
H	4.112295	-0.820875	-1.574504
H	3.382283	1.903210	1.658439
H	-0.821293	2.951591	0.479007
H	-2.243134	3.932609	0.830476
H	-2.052063	2.372033	1.619454
H	-3.890470	-4.375827	-0.950777
H	-4.615813	-2.808708	-0.587224
H	-3.981326	-3.140579	-2.206250
H	6.404690	0.027332	-1.758428
H	5.672642	2.752984	1.456476
H	7.200169	1.819097	-0.251434

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	1.906538
P2	O4	1.591328
P2	O3	1.644874
P2	O5	1.583686
O3	C10	1.344351
O4	C12	1.432299
O5	C13	1.438620
O6	N7	1.357302
O6	C8	1.335620
N7	C10	1.297884
C8	C11	1.358210
C8	C9	1.454783
C9	C15	1.394477
C9	C14	1.394629
C10	C11	1.411372
C11	H21	1.075504
C12	C18	1.511825
C12	H22	1.089101
C12	H23	1.092314
C13	H25	1.093425
C13	C19	1.510012
C13	H24	1.088847
C14	C16	1.384979
C14	H26	1.081354
C15	H27	1.082338
C15	C17	1.383019
C16	H34	1.081754
C16	C20	1.386859
C17	C20	1.387747
C17	H35	1.081635
C18	H28	1.090066
C18	H29	1.090370
C18	H30	1.090202
C19	H31	1.090468
C19	H33	1.089555
C19	H32	1.089370
C20	H36	1.081773

Total SCF energy

	Value	Units
Total Energy	-1600.36668349	Eh
Nuclear Repulsion	1874.40432521	Eh
Electronic Energy	-3474.77100870	Eh
One Electron Energy	-5921.81795827	Eh
Two Electron Energy	2447.04694957	Eh
Potential Energy	-3195.69003868	Eh
Kinetic Energy	1595.32335518	Eh
Virial Ratio	2.00316132
Dispersion correction	-0.015997478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.88465	-0.55213	1.33252
y	4.99019	-4.00281	0.98737
z	-2.73627	2.57181	-0.16447
μ [Debye]			4.23616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36668349	Eh
Final Single Point Energy	-1600.38268097
Nuclear Repulsion	1874.40432521	Eh
Dispersion correction	-0.015997478	Eh

Report data

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