Isoxathion_CONF168_octanol

Title:	Isoxathion_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382798
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_CONF168_octanol
S	-1.833111	-0.934306	1.767942
P	-2.235429	-0.535719	-0.063915
O	-1.015763	-0.767919	-1.122385
O	-2.629762	0.951402	-0.437622
O	-3.366644	-1.386951	-0.773891
O	1.817085	1.059396	-1.470792
N	0.545099	0.737069	-1.820868
C	2.217264	0.320273	-0.428646
C	3.565690	0.527086	0.076398
C	0.193867	-0.191151	-0.984676
C	1.209132	-0.513663	-0.061743
C	-3.600932	1.697653	0.335757
C	-3.618185	-2.778021	-0.466575
C	3.950961	-0.092016	1.266516
C	4.481458	1.331127	-0.604379
C	5.228872	0.088790	1.766705
C	5.759191	1.507860	-0.097156
C	-2.917895	2.752428	1.164184
C	-4.805362	-2.910033	0.450171
C	6.136801	0.890487	1.087163
H	1.188593	-1.251888	0.720767
H	-4.276553	2.141336	-0.394288
H	-4.189648	1.026317	0.964688
H	-3.802362	-3.257406	-1.427079
H	-2.729934	-3.239684	-0.031311
H	3.250053	-0.713162	1.809559
H	4.211259	1.817248	-1.532604
H	-2.325581	3.426539	0.545206
H	-3.675061	3.348079	1.675817
H	-2.269846	2.311619	1.921634
H	-5.698857	-2.461341	0.015461
H	-5.011005	-3.967724	0.619288
H	-4.616906	-2.446932	1.418745
H	5.514879	-0.394869	2.691414
H	6.462812	2.131942	-0.632258
H	7.134907	1.033943	1.480055

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	1.917402
P2	O3	1.631521
P2	O4	1.583251
P2	O5	1.583764
O3	C10	1.347156
O4	C12	1.448508
O5	C13	1.446648
O6	N7	1.358086
O6	C8	1.338848
N7	C10	1.297757
C8	C9	1.454680
C8	C11	1.358822
C9	C15	1.395912
C9	C14	1.395744
C10	C11	1.409462
C11	H21	1.075974
C12	H23	1.092169
C12	H22	1.089167
C12	C18	1.505118
C13	H24	1.089174
C13	H25	1.091594
C13	C19	1.505736
C14	C16	1.384174
C14	H26	1.082585
C15	C17	1.386042
C15	H27	1.082092
C16	H34	1.082041
C16	C20	1.388823
C17	C20	1.387930
C17	H35	1.082079
C18	H30	1.089959
C18	H29	1.090811
C18	H28	1.090135
C19	H31	1.090243
C19	H33	1.090006
C19	H32	1.090688
C20	H36	1.082201

Solvation input


CPCM Dielectric	-0.02336130Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.38628712	Eh
Nuclear Repulsion	1856.84617136	Eh
Electronic Energy	-3457.23245848	Eh
One Electron Energy	-5887.65412872	Eh
Two Electron Energy	2430.42167024	Eh
Potential Energy	-3195.67316018	Eh
Kinetic Energy	1595.28687306	Eh
Virial Ratio	2.00319655
Dispersion correction	-0.015047226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.15962	8.03316	-0.12646
y	0.37792	-1.02862	-0.65070
z	8.25764	-7.15469	1.10295
μ [Debye]			3.27084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38628712	Eh
Final Single Point Energy	-1600.40133435
CPCM Dielectric	-0.0233613	Eh
Nuclear Repulsion	1856.84617136	Eh
Dispersion correction	-0.015047226	Eh

Report data

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