Isoxathion_CONF138_water

Title:	Isoxathion_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382749
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_CONF138_water
S	-1.883994	1.935880	1.383483
P	-2.254946	0.550391	0.119399
O	-1.285648	0.494714	-1.198207
O	-3.598936	0.630968	-0.720519
O	-2.145248	-0.891979	0.769747
O	1.991935	0.112017	-1.938619
N	0.679247	0.257113	-2.276690
C	2.131469	0.109244	-0.606877
C	3.468933	-0.037742	-0.055002
C	0.048856	0.343163	-1.143685
C	0.910936	0.255340	-0.028949
C	-4.838582	1.100269	-0.140848
C	-2.472449	-2.129605	0.082412
C	3.671242	0.178090	1.309414
C	4.552411	-0.390900	-0.861398
C	4.934818	0.040540	1.857847
C	5.814481	-0.527103	-0.304859
C	-5.419963	0.125468	0.852102
C	-1.224291	-2.915109	-0.227489
C	6.010286	-0.312770	1.052565
H	0.672167	0.286203	1.019761
H	-4.670671	2.077977	0.313964
H	-5.501886	1.232932	-0.992602
H	-3.117739	-2.675266	0.768344
H	-3.046082	-1.929978	-0.822977
H	2.842466	0.461555	1.945278
H	4.419797	-0.569433	-1.920086
H	-6.401779	0.486323	1.159143
H	-5.550463	-0.864027	0.414282
H	-4.809770	0.036016	1.751179
H	-1.516887	-3.885918	-0.628342
H	-0.602255	-2.424424	-0.975015
H	-0.627461	-3.090709	0.667028
H	5.080536	0.214096	2.915566
H	6.648096	-0.803986	-0.936117
H	6.997872	-0.418221	1.481465

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	1.911830
P2	O4	1.586904
P2	O3	1.636681
P2	O5	1.586007
O3	C10	1.344188
O4	C12	1.446715
O5	C13	1.453000
O6	C8	1.339035
O6	N7	1.363266
N7	C10	1.299422
C8	C11	1.358325
C8	C9	1.454297
C9	C15	1.396037
C9	C14	1.396117
C10	C11	1.411925
C11	H21	1.075991
C12	C18	1.508042
C12	H23	1.087684
C12	H22	1.091312
C13	H25	1.090245
C13	C19	1.506968
C13	H24	1.088415
C14	H26	1.082379
C14	C16	1.384313
C15	C17	1.386040
C15	H27	1.081795
C16	C20	1.389222
C16	H34	1.081723
C17	H35	1.081695
C17	C20	1.388120
C18	H28	1.090162
C18	H29	1.089870
C18	H30	1.090264
C19	H32	1.089264
C19	H31	1.090305
C19	H33	1.089588
C20	H36	1.081851

Solvation input


CPCM Dielectric	-0.02945679Eh
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	-1600.37892120	Eh
Nuclear Repulsion	1880.87277863	Eh
Electronic Energy	-3481.25169984	Eh
One Electron Energy	-5935.13848580	Eh
Two Electron Energy	2453.88678597	Eh
Potential Energy	-3195.63951575	Eh
Kinetic Energy	1595.26059455	Eh
Virial Ratio	2.00320846
Dispersion correction	-0.016747052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.64758	6.01746	-0.63012
y	-12.86271	10.97952	-1.88319
z	5.82724	-4.63468	1.19256
μ [Debye]			5.88779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.3789212	Eh
Final Single Point Energy	-1600.39566825
CPCM Dielectric	-0.02945679	Eh
Nuclear Repulsion	1880.87277863	Eh
Dispersion correction	-0.016747052	Eh

Report data

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