Isoxathion_CONF125_water

Title:	Isoxathion_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382754
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_CONF125_water
S	-1.669017	-1.112221	1.701624
P	-2.260135	-0.661255	-0.063643
O	-1.102482	-0.489647	-1.204146
O	-3.142371	0.653430	-0.201519
O	-3.079727	-1.736310	-0.890231
O	1.695967	1.418911	-1.278306
N	0.413457	1.151488	-1.640055
C	2.140856	0.496199	-0.411016
C	3.509181	0.607608	0.069017
C	0.101067	0.073153	-0.986897
C	1.152046	-0.405797	-0.179873
C	-3.214688	1.695911	0.793916
C	-4.252567	-2.366750	-0.325327
C	4.369766	1.596971	-0.410029
C	3.975212	-0.302826	1.019374
C	5.673609	1.666722	0.054482
C	5.278750	-0.226932	1.478339
C	-2.053274	2.650195	0.693746
C	-4.400678	-3.732273	-0.940734
C	6.132855	0.756936	0.996943
H	1.167364	-1.279876	0.446731
H	-4.158079	2.201366	0.596593
H	-3.273758	1.246389	1.786186
H	-4.146175	-2.444492	0.758804
H	-5.116045	-1.736257	-0.538245
H	4.033904	2.313502	-1.147634
H	3.320420	-1.074227	1.403639
H	-1.979281	3.088786	-0.300650
H	-2.199444	3.460391	1.408025
H	-1.107394	2.163399	0.935351
H	-3.548400	-4.369226	-0.706258
H	-5.294727	-4.206056	-0.536813
H	-4.512294	-3.677693	-2.023273
H	6.333974	2.434985	-0.324876
H	5.629157	-0.938780	2.213629
H	7.151863	0.813987	1.355656

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	1.915453
P2	O3	1.634123
P2	O4	1.589260
P2	O5	1.584526
O3	C10	1.346280
O4	C12	1.443221
O5	C13	1.446418
O6	N7	1.359121
O6	C8	1.342205
N7	C10	1.298849
C8	C9	1.454358
C8	C11	1.358223
C9	C14	1.396041
C9	C15	1.396157
C10	C11	1.408985
C11	H21	1.075584
C12	H23	1.090944
C12	C18	1.506511
C12	H22	1.088305
C13	H25	1.090160
C13	H24	1.092109
C13	C19	1.505097
C14	H26	1.081795
C14	C16	1.385872
C15	C17	1.384059
C15	H27	1.082345
C16	H34	1.081768
C16	C20	1.388110
C17	H35	1.081741
C17	C20	1.388969
C18	H28	1.089339
C18	H29	1.089944
C18	H30	1.090886
C19	H31	1.089526
C19	H33	1.089646
C19	H32	1.089471
C20	H36	1.081807

Solvation input


CPCM Dielectric	-0.02615176Eh
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	-1600.37769208	Eh
Nuclear Repulsion	1863.12985869	Eh
Electronic Energy	-3463.50755077	Eh
One Electron Energy	-5900.15851104	Eh
Two Electron Energy	2436.65096027	Eh
Potential Energy	-3195.66323117	Eh
Kinetic Energy	1595.28553909	Eh
Virial Ratio	2.00319200
Dispersion correction	-0.015438187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.48971	5.37826	-0.11145
y	-0.60454	0.27110	-0.33344
z	4.94144	-3.63601	1.30543
μ [Debye]			3.43638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37769208	Eh
Final Single Point Energy	-1600.39313027
CPCM Dielectric	-0.02615176	Eh
Nuclear Repulsion	1863.12985869	Eh
Dispersion correction	-0.015438187	Eh

Report data

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