Triazophos_CONF4_octanol

Title:	Triazophos_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390067
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Triazophos_CONF4_octanol
S	2.625638	-1.156488	-1.525342
P	2.375469	-0.215107	0.123145
O	0.979440	0.633276	0.240455
O	2.365379	-1.025683	1.484773
O	3.397931	0.949365	0.462673
N	-2.262265	-0.118936	-0.037273
N	-1.275615	0.790799	-0.074880
N	-0.449403	-1.249545	0.354035
C	-3.610421	0.259691	-0.216912
C	-0.228657	0.057452	0.166815
C	2.766154	-2.406024	1.595231
C	4.009367	1.784394	-0.541394
C	-1.750000	-1.328226	0.218648
C	-4.572703	-0.704222	-0.493475
C	-3.963701	1.598865	-0.111530
C	-5.895885	-0.321704	-0.645158
C	-5.289954	1.967112	-0.279340
C	4.259466	-2.536233	1.748904
C	3.054924	2.800034	-1.116695
C	-6.261553	1.012810	-0.541224
H	2.244532	-2.779478	2.474885
H	2.406043	-2.964690	0.730076
H	4.830822	2.274464	-0.022245
H	4.434831	1.153421	-1.324108
H	-2.342143	-2.223897	0.313047
H	-4.307903	-1.747278	-0.602349
H	-3.215337	2.348863	0.101447
H	4.623532	-1.978981	2.611910
H	4.512946	-3.586590	1.898115
H	4.789563	-2.190660	0.860798
H	3.613143	3.473405	-1.767390
H	2.272860	2.338668	-1.719854
H	2.589384	3.401417	-0.336125
H	-6.641335	-1.076310	-0.857733
H	-5.561658	3.011252	-0.197535
H	-7.295240	1.306353	-0.667037

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	1.914756
P2	O5	1.586412
P2	O4	1.584666
P2	O3	1.637807
O3	C10	1.340334
O4	C11	1.441583
O5	C12	1.441970
N6	C9	1.411791
N6	C13	1.338018
N6	N7	1.342576
N7	C10	1.300898
N8	C10	1.338664
N8	C13	1.309990
C9	C15	1.388992
C9	C14	1.389821
C11	H21	1.088737
C11	C18	1.506835
C11	H22	1.091000
C12	H23	1.088335
C12	H24	1.091690
C12	C19	1.507799
C13	H25	1.077855
C14	H26	1.081637
C14	C16	1.385691
C15	H27	1.080696
C15	C17	1.386619
C16	H34	1.081811
C16	C20	1.387603
C17	H35	1.082009
C17	C20	1.386824
C18	H29	1.090764
C18	H28	1.089887
C18	H30	1.090484
C19	H31	1.090156
C19	H32	1.090084
C19	H33	1.089807
C20	H36	1.081899

Solvation input


CPCM Dielectric	-0.02630011Eh
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	-1596.60306230	Eh
Nuclear Repulsion	1875.17036770	Eh
Electronic Energy	-3471.77342999	Eh
One Electron Energy	-5918.57753701	Eh
Two Electron Energy	2446.80410702	Eh
Potential Energy	-3188.15550662	Eh
Kinetic Energy	1591.55244433	Eh
Virial Ratio	2.00317339
Dispersion correction	-0.014978064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.09609	-5.36006	-1.26397
y	1.66280	-2.01027	-0.34747
z	1.72276	-1.22120	0.50157
μ [Debye]			3.56752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.6030623	Eh
Final Single Point Energy	-1596.61804036
CPCM Dielectric	-0.02630011	Eh
Nuclear Repulsion	1875.1703677	Eh
Dispersion correction	-0.014978064	Eh

Report data

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