Isoxathion_CONF47_gas

Title:	Isoxathion_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382838
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_CONF47_gas
S	-3.840307	-0.388714	1.628406
P	-2.476307	-0.346529	0.297164
O	-1.020382	-0.052458	0.968728
O	-2.655722	0.731806	-0.862803
O	-2.148137	-1.677562	-0.502647
O	1.628057	0.262192	-1.157775
N	0.292658	0.112942	-0.951019
C	2.280489	0.315671	0.005992
C	3.726927	0.470720	-0.032808
C	0.156092	0.076729	0.338072
C	1.386076	0.202441	1.021395
C	-3.330266	1.976801	-0.645098
C	-3.185187	-2.416092	-1.162306
C	4.419140	0.468501	-1.243750
C	4.440265	0.623193	1.155727
C	5.795980	0.615618	-1.258053
C	5.815589	0.768659	1.135831
C	-2.525052	2.931989	0.206836
C	-2.756260	-3.859284	-1.261580
C	6.498773	0.765520	-0.072221
H	1.550966	0.195030	2.084119
H	-3.488832	2.384560	-1.642495
H	-4.306413	1.785844	-0.193111
H	-4.118004	-2.331038	-0.597768
H	-3.345601	-1.983324	-2.151892
H	3.886118	0.350121	-2.177009
H	3.918746	0.632119	2.104067
H	-1.530168	3.092459	-0.207561
H	-3.032828	3.895980	0.248371
H	-2.426517	2.571320	1.230798
H	-2.626068	-4.300041	-0.274114
H	-3.520874	-4.430634	-1.787885
H	-1.821898	-3.959864	-1.812429
H	6.322417	0.612659	-2.203033
H	6.355551	0.886518	2.065698
H	7.574342	0.880003	-0.088270

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	1.906431
P2	O3	1.630090
P2	O4	1.593901
P2	O5	1.587149
O3	C10	1.341084
O4	C12	1.432626
O5	C13	1.433893
O6	C8	1.335246
O6	N7	1.359527
N7	C10	1.296810
C8	C9	1.455242
C8	C11	1.357880
C9	C15	1.394530
C9	C14	1.394828
C10	C11	1.412655
C11	H21	1.075465
C12	H23	1.092529
C12	H22	1.089133
C12	C18	1.512133
C13	H24	1.093657
C13	C19	1.508853
C13	H25	1.091925
C14	H26	1.081249
C14	C16	1.384751
C15	C17	1.383139
C15	H27	1.082317
C16	C20	1.386574
C16	H34	1.081726
C17	H35	1.081713
C17	C20	1.387854
C18	H30	1.090087
C18	H29	1.090340
C18	H28	1.089619
C19	H33	1.089304
C19	H32	1.089987
C19	H31	1.089177
C20	H36	1.081764

Total SCF energy

	Value	Units
Total Energy	-1600.36727781	Eh
Nuclear Repulsion	1855.04025565	Eh
Electronic Energy	-3455.40753346	Eh
One Electron Energy	-5883.35040350	Eh
Two Electron Energy	2427.94287004	Eh
Potential Energy	-3195.69324587	Eh
Kinetic Energy	1595.32596806	Eh
Virial Ratio	2.00316005
Dispersion correction	-0.014884893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.26500	-0.24003	1.02497
y	0.47495	-0.19000	0.28496
z	-5.22918	4.85299	-0.37619
μ [Debye]			2.86816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36727781	Eh
Final Single Point Energy	-1600.38216271
Nuclear Repulsion	1855.04025565	Eh
Dispersion correction	-0.014884893	Eh

Report data

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