Isoxathion_CONF163_water

Title:	Isoxathion_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382736
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_CONF163_water
S	-4.044583	-0.145309	1.342634
P	-2.566310	-0.249473	0.136116
O	-1.183804	-0.424125	1.006287
O	-2.275840	0.956887	-0.850562
O	-2.543695	-1.421102	-0.933636
O	1.712191	-0.882882	-0.737542
N	0.400990	-1.170165	-0.513597
C	2.139650	0.054648	0.121902
C	3.528771	0.475650	0.034132
C	0.052665	-0.393973	0.468194
C	1.108855	0.415746	0.929963
C	-2.620817	2.324837	-0.533846
C	-2.725902	-2.794461	-0.511604
C	4.398600	-0.080913	-0.905672
C	4.002304	1.453715	0.910519
C	5.717902	0.339447	-0.963320
C	5.321288	1.868646	0.846611
C	-1.687541	2.932449	0.481913
C	-2.283750	-3.696632	-1.632369
C	6.183627	1.312603	-0.089756
H	1.088342	1.139753	1.726502
H	-2.557604	2.847817	-1.485693
H	-3.657310	2.362966	-0.194995
H	-2.141908	-2.989720	0.390093
H	-3.779510	-2.945797	-0.273423
H	4.057682	-0.840918	-1.595923
H	3.340546	1.893198	1.645736
H	-0.648472	2.872259	0.158401
H	-1.939764	3.986576	0.599778
H	-1.781148	2.461830	1.461042
H	-2.859077	-3.522855	-2.541411
H	-1.225157	-3.569836	-1.855985
H	-2.440983	-4.732134	-1.330977
H	6.384576	-0.097590	-1.694712
H	5.677648	2.626478	1.531250
H	7.214552	1.637176	-0.138262

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	1.910975
P2	O4	1.585311
P2	O5	1.586693
P2	O3	1.642871
O3	C10	1.348818
O4	C12	1.445893
O5	C13	1.448249
O6	N7	1.360857
O6	C8	1.341763
N7	C10	1.299122
C8	C11	1.358636
C8	C9	1.454168
C9	C15	1.396030
C9	C14	1.396279
C10	C11	1.408692
C11	H21	1.076606
C12	C18	1.507303
C12	H22	1.087896
C12	H23	1.091142
C13	H24	1.091894
C13	H25	1.090744
C13	C19	1.505166
C14	C16	1.385851
C14	H26	1.081794
C15	H27	1.082411
C15	C17	1.384186
C16	H34	1.081846
C16	C20	1.388181
C17	C20	1.389099
C17	H35	1.081680
C18	H28	1.089930
C18	H29	1.090272
C18	H30	1.090384
C19	H32	1.089358
C19	H31	1.089751
C19	H33	1.089873
C20	H36	1.081900

Solvation input


CPCM Dielectric	-0.02838435Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.37853849	Eh
Nuclear Repulsion	1874.46629323	Eh
Electronic Energy	-3474.84483172	Eh
One Electron Energy	-5922.85140828	Eh
Two Electron Energy	2448.00657656	Eh
Potential Energy	-3195.64964617	Eh
Kinetic Energy	1595.27110769	Eh
Virial Ratio	2.00320161
Dispersion correction	-0.016024097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.31628	-4.32695	1.98932
y	3.28255	-1.97521	1.30734
z	-3.65509	3.82622	0.17113
μ [Debye]			6.06624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37853849	Eh
Final Single Point Energy	-1600.39456259
CPCM Dielectric	-0.02838435	Eh
Nuclear Repulsion	1874.46629323	Eh
Dispersion correction	-0.016024097	Eh

Report data

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