Isoxathion_CONF64_octanol

Title:	Isoxathion_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382774
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_CONF64_octanol
S	-2.044364	-1.951566	1.362565
P	-2.283788	-0.556063	0.080391
O	-0.935370	-0.174286	-0.787751
O	-2.781367	0.804705	0.705701
O	-3.260095	-0.798321	-1.144872
O	1.643668	0.921740	1.145832
N	0.314465	0.707582	0.949461
C	2.342503	0.519699	0.077407
C	3.788056	0.676180	0.108750
C	0.231779	0.172082	-0.230931
C	1.487423	0.022285	-0.853616
C	-3.054927	2.011056	-0.046499
C	-3.468344	-2.098018	-1.740747
C	4.531422	0.401653	-1.040327
C	4.446643	1.095213	1.266315
C	5.908193	0.543272	-1.031384
C	5.825282	1.233930	1.268023
C	-4.541387	2.243903	-0.137089
C	-4.732871	-2.725082	-1.212694
C	6.559662	0.959372	0.122660
H	1.700211	-0.397779	-1.822012
H	-2.562748	2.813019	0.502310
H	-2.601987	1.965135	-1.038508
H	-3.531666	-1.919312	-2.813371
H	-2.605262	-2.742267	-1.561546
H	4.034772	0.082214	-1.947731
H	3.892406	1.309828	2.170550
H	-4.998206	2.295217	0.851734
H	-4.721837	3.196213	-0.637348
H	-5.039842	1.463779	-0.712531
H	-4.661510	-2.930529	-0.144424
H	-5.599904	-2.087512	-1.390197
H	-4.903954	-3.672166	-1.726284
H	6.473954	0.329781	-1.928754
H	6.327306	1.557703	2.170305
H	7.636144	1.070177	0.128027

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	1.910163
P2	O3	1.648531
P2	O4	1.578064
P2	O5	1.585287
O3	C10	1.338752
O4	C12	1.447730
O5	C13	1.444869
O6	N7	1.360590
O6	C8	1.338484
N7	C10	1.298816
C8	C9	1.454336
C8	C11	1.358450
C9	C15	1.396167
C9	C14	1.395828
C10	C11	1.409545
C11	H21	1.076812
C12	H22	1.089301
C12	C18	1.507311
C12	H23	1.091488
C13	H25	1.091824
C13	H24	1.089251
C13	C19	1.507010
C14	C16	1.384064
C14	H26	1.082629
C15	C17	1.385601
C15	H27	1.082072
C16	H34	1.082098
C16	C20	1.389017
C17	H35	1.082114
C17	C20	1.388003
C18	H29	1.090741
C18	H30	1.090039
C18	H28	1.090453
C19	H32	1.090756
C19	H31	1.090184
C19	H33	1.090877
C20	H36	1.082183

Solvation input


CPCM Dielectric	-0.02710648Eh
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	-1600.38753666	Eh
Nuclear Repulsion	1845.80551872	Eh
Electronic Energy	-3446.19305538	Eh
One Electron Energy	-5865.84592087	Eh
Two Electron Energy	2419.65286548	Eh
Potential Energy	-3195.67103261	Eh
Kinetic Energy	1595.28349594	Eh
Virial Ratio	2.00319946
Dispersion correction	-0.014997449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.61394	9.29181	0.67786
y	2.52021	-1.90151	0.61870
z	-9.70022	6.98037	-2.71985
μ [Debye]			7.29627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38753666	Eh
Final Single Point Energy	-1600.40253411
CPCM Dielectric	-0.02710648	Eh
Nuclear Repulsion	1845.80551872	Eh
Dispersion correction	-0.014997449	Eh

Report data

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