Isoxathion_CONF101_water

Title:	Isoxathion_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382762
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_CONF101_water
S	-2.065468	-0.280505	1.851084
P	-2.289465	0.005836	-0.028770
O	-1.286959	1.117700	-0.686265
O	-3.675660	0.574274	-0.540312
O	-2.020908	-1.203848	-1.015226
O	1.965421	2.001447	-0.388142
N	0.647907	2.281540	-0.590890
C	2.132437	0.692960	-0.151184
C	3.482628	0.204471	0.078536
C	0.042078	1.138055	-0.481342
C	0.924508	0.073618	-0.199071
C	-4.479107	1.493973	0.238949
C	-2.484659	-2.547597	-0.737668
C	3.666228	-1.105627	0.524259
C	4.596826	1.014811	-0.146788
C	4.942541	-1.597217	0.737213
C	5.871617	0.515697	0.069371
C	-5.644152	0.770755	0.859818
C	-1.325161	-3.428337	-0.354175
C	6.048978	-0.788739	0.510084
H	0.706444	-0.973272	-0.074698
H	-3.867977	1.981945	0.999494
H	-4.810843	2.257804	-0.461953
H	-3.246607	-2.536398	0.043851
H	-2.958021	-2.889700	-1.656380
H	2.811250	-1.742755	0.710468
H	4.480607	2.031963	-0.496397
H	-5.311469	0.018292	1.574498
H	-6.266489	1.489332	1.393352
H	-6.263257	0.287739	0.104261
H	-0.865615	-3.101715	0.578289
H	-1.685082	-4.447636	-0.213059
H	-0.564466	-3.448396	-1.134252
H	5.073308	-2.613531	1.083639
H	6.729682	1.149261	-0.110894
H	7.046005	-1.174462	0.676078

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	1.914685
P2	O5	1.583841
P2	O4	1.583140
P2	O3	1.635102
O3	C10	1.344897
O4	C12	1.448662
O5	C13	1.448366
O6	C8	1.340217
O6	N7	1.362131
N7	C10	1.298687
C8	C9	1.454101
C8	C11	1.358297
C9	C15	1.396015
C9	C14	1.395971
C10	C11	1.411165
C11	H21	1.076568
C12	C18	1.505275
C12	H22	1.090883
C12	H23	1.088462
C13	H25	1.088640
C13	C19	1.505724
C13	H24	1.091541
C14	C16	1.384191
C14	H26	1.082402
C15	C17	1.385977
C15	H27	1.081819
C16	H34	1.081668
C16	C20	1.389038
C17	H35	1.081746
C17	C20	1.388250
C18	H28	1.089792
C18	H29	1.090099
C18	H30	1.089707
C19	H33	1.089761
C19	H32	1.090150
C19	H31	1.089658
C20	H36	1.081850

Solvation input


CPCM Dielectric	-0.02828300Eh
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	-1600.37884398	Eh
Nuclear Repulsion	1866.11887986	Eh
Electronic Energy	-3466.49772384	Eh
One Electron Energy	-5905.81555219	Eh
Two Electron Energy	2439.31782835	Eh
Potential Energy	-3195.65768618	Eh
Kinetic Energy	1595.27884220	Eh
Virial Ratio	2.00319693
Dispersion correction	-0.015666154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.22500	5.98572	-0.23928
y	-13.09873	10.80834	-2.29039
z	1.74211	-1.83505	-0.09294
μ [Debye]			5.85815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37884398	Eh
Final Single Point Energy	-1600.39451013
CPCM Dielectric	-0.028283	Eh
Nuclear Repulsion	1866.11887986	Eh
Dispersion correction	-0.015666154	Eh

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