Isoxathion_CONF1_octanol

Title:	Isoxathion_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382819
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_CONF1_octanol
S	-2.668524	0.044209	2.048942
P	-2.387065	0.312188	0.175683
O	-0.973866	1.009691	-0.266564
O	-3.277957	1.407625	-0.550667
O	-2.440316	-0.954142	-0.778872
O	1.748591	-0.886287	0.506882
N	0.397780	-0.716957	0.452812
C	2.372086	0.199602	0.034268
C	3.826716	0.198728	0.016197
C	0.229373	0.467155	-0.052884
C	1.445508	1.115886	-0.348297
C	-4.669968	1.592495	-0.221744
C	-2.728608	-2.308119	-0.375029
C	4.506573	1.341096	-0.410248
C	4.556568	-0.922401	0.414909
C	5.890136	1.360436	-0.439258
C	5.941789	-0.895217	0.384484
C	-5.527519	0.403514	-0.581984
C	-1.767777	-3.245890	-1.058087
C	6.612506	0.242485	-0.042093
H	1.587310	2.094242	-0.774825
H	-4.758124	1.833500	0.839553
H	-4.968597	2.471157	-0.790775
H	-2.658402	-2.395778	0.710099
H	-3.758809	-2.518768	-0.665084
H	3.956083	2.219455	-0.722600
H	4.054071	-1.820367	0.749547
H	-6.574105	0.669068	-0.427462
H	-5.406807	0.119511	-1.627442
H	-5.320623	-0.464415	0.045927
H	-2.025397	-4.271223	-0.790472
H	-1.822756	-3.162334	-2.143801
H	-0.740724	-3.064102	-0.743096
H	6.405839	2.251447	-0.772552
H	6.498729	-1.768642	0.697355
H	7.694360	0.259582	-0.062818

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	1.913147
P2	O3	1.636834
P2	O4	1.587846
P2	O5	1.586695
O3	C10	1.337082
O4	C12	1.442242
O5	C13	1.442032
O6	N7	1.362456
O6	C8	1.338381
N7	C10	1.298542
C8	C9	1.454743
C8	C11	1.358116
C9	C15	1.395917
C9	C14	1.396089
C10	C11	1.409647
C11	H21	1.076668
C12	H22	1.091882
C12	H23	1.088587
C12	C18	1.509584
C13	H25	1.090788
C13	H24	1.090924
C13	C19	1.506379
C14	C16	1.384002
C14	H26	1.082644
C15	C17	1.385822
C15	H27	1.082048
C16	C20	1.389019
C16	H34	1.082098
C17	C20	1.387874
C17	H35	1.082101
C18	H29	1.090051
C18	H28	1.090751
C18	H30	1.091045
C19	H33	1.089543
C19	H32	1.090312
C19	H31	1.090547
C20	H36	1.082188

Solvation input


CPCM Dielectric	-0.02290679Eh
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	-1600.38686892	Eh
Nuclear Repulsion	1856.22449096	Eh
Electronic Energy	-3456.61135988	Eh
One Electron Energy	-5886.82838536	Eh
Two Electron Energy	2430.21702547	Eh
Potential Energy	-3195.67899604	Eh
Kinetic Energy	1595.29212712	Eh
Virial Ratio	2.00319361
Dispersion correction	-0.015330635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.55598	5.89478	0.33880
y	-7.23283	7.46939	0.23656
z	-7.27136	5.91805	-1.35331
μ [Debye]			3.59660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38686892	Eh
Final Single Point Energy	-1600.40219956
CPCM Dielectric	-0.02290679	Eh
Nuclear Repulsion	1856.22449096	Eh
Dispersion correction	-0.015330635	Eh

Report data

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