Isoxathion_CONF5_gas

Title:	Isoxathion_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382836
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_CONF5_gas
S	-2.660659	-0.025931	1.954527
P	-2.467190	0.078125	0.058867
O	-1.078070	0.806552	-0.451029
O	-3.483712	0.984539	-0.756047
O	-2.522357	-1.253563	-0.794824
O	1.718628	-0.992670	0.276494
N	0.367048	-0.899799	0.152499
C	2.292742	0.176205	-0.016809
C	3.743716	0.260726	0.052230
C	0.142613	0.326856	-0.209754
C	1.330342	1.078693	-0.338577
C	-4.046509	2.180783	-0.198118
C	-2.430653	-2.568392	-0.218097
C	4.379548	1.463657	-0.253934
C	4.516554	-0.841723	0.415582
C	5.757605	1.563743	-0.198578
C	5.896442	-0.736244	0.469044
C	-5.469849	1.938989	0.244214
C	-1.690662	-3.463706	-1.178912
C	6.521638	0.463064	0.163261
H	1.426926	2.111505	-0.621988
H	-3.443929	2.538613	0.639953
H	-3.997971	2.929504	-0.988795
H	-1.917170	-2.523598	0.742385
H	-3.446866	-2.926022	-0.042268
H	3.795272	2.328754	-0.539264
H	4.044407	-1.783773	0.657913
H	-6.083984	1.572082	-0.577413
H	-5.505462	1.216237	1.058451
H	-5.907324	2.871735	0.601454
H	-0.669541	-3.115067	-1.321138
H	-1.650774	-4.473765	-0.770173
H	-2.186379	-3.513979	-2.147932
H	6.236871	2.502988	-0.439855
H	6.485838	-1.597791	0.752508
H	7.599721	0.540814	0.206452

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	1.908346
P2	O3	1.649319
P2	O5	1.582790
P2	O4	1.587132
O3	C10	1.333562
O4	C12	1.434930
O5	C13	1.438680
O6	C8	1.334879
O6	N7	1.360429
N7	C10	1.298569
C8	C9	1.455072
C8	C11	1.358025
C9	C15	1.394524
C9	C14	1.394655
C10	C11	1.411579
C11	H21	1.075338
C12	C18	1.509973
C12	H23	1.090004
C12	H22	1.092478
C13	H24	1.090044
C13	H25	1.091560
C13	C19	1.507428
C14	C16	1.382795
C14	H26	1.082213
C15	C17	1.384946
C15	H27	1.081252
C16	C20	1.387865
C16	H34	1.081708
C17	H35	1.081667
C17	C20	1.386619
C18	H29	1.089321
C18	H30	1.090422
C18	H28	1.089428
C19	H31	1.088332
C19	H32	1.090357
C19	H33	1.089616
C20	H36	1.081746

Total SCF energy

	Value	Units
Total Energy	-1600.36938413	Eh
Nuclear Repulsion	1853.72009305	Eh
Electronic Energy	-3454.08947718	Eh
One Electron Energy	-5880.82231833	Eh
Two Electron Energy	2426.73284115	Eh
Potential Energy	-3195.69771515	Eh
Kinetic Energy	1595.32833102	Eh
Virial Ratio	2.00315988
Dispersion correction	-0.014843326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.86831	3.70090	0.83259
y	-1.43385	2.06518	0.63133
z	-3.69835	3.10534	-0.59300
μ [Debye]			3.05378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36938413	Eh
Final Single Point Energy	-1600.38422746
Nuclear Repulsion	1853.72009305	Eh
Dispersion correction	-0.014843326	Eh

Report data

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