Isoxathion_CONF155_water

Title:	Isoxathion_CONF155_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382739
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_CONF155_water
S	-1.738112	0.564377	1.879292
P	-2.265138	-0.102122	0.167320
O	-1.136176	0.091474	-1.013696
O	-3.503899	0.548406	-0.574770
O	-2.591625	-1.649599	0.179692
O	1.969525	-1.262761	-0.751723
N	0.641505	-1.358151	-1.028401
C	2.275463	-0.019890	-0.345465
C	3.661044	0.268927	-0.013153
C	0.166104	-0.173776	-0.786153
C	1.145774	0.734882	-0.344085
C	-3.764613	1.974496	-0.534391
C	-2.981596	-2.408417	-0.995128
C	4.002835	1.547220	0.432472
C	4.656156	-0.702916	-0.133911
C	5.316181	1.848164	0.748705
C	5.969127	-0.393777	0.183774
C	-4.881572	2.271230	0.432176
C	-3.160952	-3.842646	-0.575120
C	6.304041	0.879210	0.624234
H	1.018044	1.770211	-0.078739
H	-2.857258	2.521041	-0.268355
H	-4.032229	2.251497	-1.553365
H	-3.910033	-1.999510	-1.395576
H	-2.205786	-2.319700	-1.757200
H	3.242134	2.310821	0.533154
H	4.417470	-1.700849	-0.476773
H	-5.099131	3.338868	0.408250
H	-5.793853	1.737403	0.166065
H	-4.606208	2.007665	1.453396
H	-3.472626	-4.426117	-1.441382
H	-2.232080	-4.271258	-0.198475
H	-3.931262	-3.942721	0.190025
H	5.568693	2.842080	1.093214
H	6.733715	-1.152715	0.084680
H	7.330824	1.116246	0.869412

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	1.911237
P2	O3	1.645246
P2	O4	1.583797
P2	O5	1.581592
O3	C10	1.348357
O4	C12	1.450288
O5	C13	1.451924
O6	C8	1.342897
O6	N7	1.359885
N7	C10	1.299013
C8	C9	1.453850
C8	C11	1.358632
C9	C14	1.396222
C9	C15	1.396177
C10	C11	1.407422
C11	H21	1.076397
C12	H22	1.092145
C12	H23	1.089337
C12	C18	1.506619
C13	C19	1.505187
C13	H25	1.091103
C13	H24	1.090669
C14	H26	1.082538
C14	C16	1.383997
C15	C17	1.385779
C15	H27	1.081848
C16	C20	1.389328
C16	H34	1.081812
C17	H35	1.081851
C17	C20	1.388045
C18	H28	1.089842
C18	H30	1.090038
C18	H29	1.089974
C19	H33	1.090339
C19	H32	1.090125
C19	H31	1.089949
C20	H36	1.081934

Solvation input


CPCM Dielectric	-0.02770415Eh
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	-1600.37926912	Eh
Nuclear Repulsion	1851.74656240	Eh
Electronic Energy	-3452.12583152	Eh
One Electron Energy	-5877.65058280	Eh
Two Electron Energy	2425.52475128	Eh
Potential Energy	-3195.63775464	Eh
Kinetic Energy	1595.25848552	Eh
Virial Ratio	2.00321000
Dispersion correction	-0.014997259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.84108	7.91532	0.07424
y	0.85937	0.54665	1.40602
z	-2.39359	1.26701	-1.12658
μ [Debye]			4.58341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37926912	Eh
Final Single Point Energy	-1600.39426638
CPCM Dielectric	-0.02770415	Eh
Nuclear Repulsion	1851.7465624	Eh
Dispersion correction	-0.014997259	Eh

Report data

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