Isoxathion_CONF30_gas

Title:	Isoxathion_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382844
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_CONF30_gas
S	-2.108568	-1.008997	1.856143
P	-2.331777	-0.465315	0.032515
O	-1.201923	-0.973533	-1.019021
O	-2.301808	1.090322	-0.282281
O	-3.644225	-0.973167	-0.700068
O	1.947386	-0.003428	-1.788785
N	0.703806	-0.435201	-2.121007
C	2.049020	0.168017	-0.469608
C	3.319486	0.637683	0.062714
C	0.069301	-0.528654	-0.993863
C	0.866626	-0.158970	0.114633
C	-2.774663	2.093302	0.625773
C	-4.293247	-2.206373	-0.353050
C	4.411922	0.872491	-0.772300
C	3.453175	0.863066	1.432670
C	5.608597	1.325854	-0.242479
C	4.650756	1.315115	1.956455
C	-1.864241	3.293543	0.533611
C	-3.508475	-3.421952	-0.790988
C	5.733227	1.550020	1.120335
H	0.596981	-0.162893	1.155922
H	-3.797763	2.349571	0.343742
H	-2.792973	1.696209	1.643709
H	-4.472634	-2.228868	0.724235
H	-5.256856	-2.160234	-0.858088
H	4.331408	0.702694	-1.837201
H	2.616545	0.685186	2.095752
H	-0.848133	3.040258	0.834638
H	-1.833118	3.694634	-0.478671
H	-2.227963	4.078710	1.196326
H	-2.577199	-3.521696	-0.233837
H	-4.100333	-4.318234	-0.602976
H	-3.275837	-3.386731	-1.854348
H	6.448608	1.504491	-0.900193
H	4.738949	1.486283	3.020936
H	6.669357	1.905390	1.529866

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	1.915994
P2	O5	1.586541
P2	O4	1.587451
P2	O3	1.624987
O3	C10	1.347056
O4	C12	1.433221
O5	C13	1.436123
O6	C8	1.334148
O6	N7	1.357678
N7	C10	1.296836
C8	C9	1.455348
C8	C11	1.358791
C9	C15	1.394794
C9	C14	1.394919
C10	C11	1.414622
C11	H21	1.075642
C12	C18	1.509285
C12	H23	1.092800
C12	H22	1.091764
C13	H24	1.092350
C13	H25	1.088914
C13	C19	1.511717
C14	H26	1.081355
C14	C16	1.385020
C15	C17	1.383076
C15	H27	1.082252
C16	C20	1.386739
C16	H34	1.081720
C17	H35	1.081756
C17	C20	1.387811
C18	H28	1.089608
C18	H30	1.089941
C18	H29	1.089292
C19	H32	1.090397
C19	H33	1.089080
C19	H31	1.089789
C20	H36	1.081824

Total SCF energy

	Value	Units
Total Energy	-1600.36892585	Eh
Nuclear Repulsion	1876.06155148	Eh
Electronic Energy	-3476.43047733	Eh
One Electron Energy	-5924.96618569	Eh
Two Electron Energy	2448.53570836	Eh
Potential Energy	-3195.68748737	Eh
Kinetic Energy	1595.31856152	Eh
Virial Ratio	2.00316574
Dispersion correction	-0.015259777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.07453	2.92148	-0.15305
y	5.07916	-4.43473	0.64442
z	5.14978	-4.26131	0.88847
μ [Debye]			2.81680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36892585	Eh
Final Single Point Energy	-1600.38418563
Nuclear Repulsion	1876.06155148	Eh
Dispersion correction	-0.015259777	Eh

Report data

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