Isoxathion_CONF56_water

Title:	Isoxathion_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382710
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_CONF56_water
S	-2.238770	-1.146719	2.152786
P	-2.243088	-0.694515	0.297523
O	-0.818905	-0.818525	-0.506145
O	-2.745525	0.787199	0.029152
O	-3.010088	-1.664581	-0.701657
O	1.624597	1.220256	0.715365
N	0.313179	0.858135	0.631356
C	2.381719	0.404226	-0.033833
C	3.816490	0.639668	-0.060261
C	0.302880	-0.169893	-0.162294
C	1.585099	-0.521346	-0.627911
C	-2.759100	1.380502	-1.295983
C	-4.262859	-2.288206	-0.341570
C	4.405615	1.613559	0.747996
C	4.619985	-0.127770	-0.905575
C	5.776926	1.809162	0.709524
C	5.989164	0.073296	-0.938270
C	-3.916811	2.338450	-1.379902
C	-5.387730	-1.297505	-0.169823
C	6.571933	1.041285	-0.130128
H	1.854589	-1.330102	-1.285574
H	-1.808041	1.894714	-1.437903
H	-2.846647	0.608770	-2.061785
H	-4.470577	-2.972391	-1.161680
H	-4.115835	-2.879601	0.563935
H	3.805067	2.220157	1.412505
H	4.176956	-0.883807	-1.541037
H	-3.852743	3.117194	-0.620295
H	-3.902183	2.822770	-2.356343
H	-4.871335	1.822421	-1.275337
H	-5.512619	-0.671607	-1.053744
H	-6.315459	-1.850009	-0.018915
H	-5.247324	-0.655518	0.700173
H	6.224908	2.565162	1.340282
H	6.602411	-0.527009	-1.596804
H	7.642146	1.197337	-0.156517

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	1.909583
P2	O3	1.639987
P2	O5	1.589867
P2	O4	1.587433
O3	C10	1.340656
O4	C12	1.451956
O5	C13	1.444993
O6	N7	1.363087
O6	C8	1.341803
N7	C10	1.298779
C8	C9	1.454201
C8	C11	1.358019
C9	C14	1.395998
C9	C15	1.396109
C10	C11	1.408689
C11	H21	1.076676
C12	H23	1.090728
C12	H22	1.090444
C12	C18	1.504992
C13	C19	1.508748
C13	H24	1.088042
C13	H25	1.091468
C14	H26	1.081754
C14	C16	1.385725
C15	C17	1.384250
C15	H27	1.082441
C16	C20	1.388051
C16	H34	1.081702
C17	H35	1.081714
C17	C20	1.389142
C18	H29	1.090054
C18	H28	1.089748
C18	H30	1.090108
C19	H33	1.090300
C19	H32	1.090282
C19	H31	1.090258
C20	H36	1.081852

Solvation input


CPCM Dielectric	-0.03263542Eh
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	-1600.37879627	Eh
Nuclear Repulsion	1850.04395967	Eh
Electronic Energy	-3450.42275594	Eh
One Electron Energy	-5874.35709055	Eh
Two Electron Energy	2423.93433461	Eh
Potential Energy	-3195.65282516	Eh
Kinetic Energy	1595.27402890	Eh
Virial Ratio	2.00319993
Dispersion correction	-0.015632202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.89826	10.31717	0.41892
y	4.42627	-4.67378	-0.24751
z	-10.85742	8.06950	-2.78791
μ [Debye]			7.19343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37879627	Eh
Final Single Point Energy	-1600.39442847
CPCM Dielectric	-0.03263542	Eh
Nuclear Repulsion	1850.04395967	Eh
Dispersion correction	-0.015632202	Eh

Report data

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