Triazophos_CONF34_octanol

Title:	Triazophos_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390072
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_CONF34_octanol
S	1.786491	-1.065218	-2.187602
P	2.187814	-0.172625	-0.544748
O	1.445585	1.266742	-0.297775
O	1.874822	-0.947877	0.806278
O	3.691571	0.302171	-0.446936
N	-1.884717	1.014408	0.024753
N	-0.699189	0.394385	-0.079163
N	-0.427956	2.620285	-0.138848
C	-3.083834	0.276299	0.105294
C	0.120135	1.400981	-0.173250
C	1.239475	-2.239514	0.876607
C	4.245855	1.308940	0.432268
C	-1.701990	2.338971	-0.016144
C	-3.137878	-0.993539	-0.456523
C	-4.192688	0.821275	0.740476
C	-4.317334	-1.718263	-0.380872
C	-5.370603	0.091065	0.792865
C	2.260675	-3.347481	0.844728
C	4.238000	0.912154	1.887355
C	-5.437473	-1.179287	0.237412
H	0.687665	-2.234373	1.816448
H	0.517415	-2.344681	0.066108
H	5.267600	1.433602	0.076142
H	3.726059	2.254947	0.275267
H	-2.509238	3.053184	0.030667
H	-2.270851	-1.408628	-0.953112
H	-4.144832	1.797866	1.205528
H	1.753329	-4.305714	0.963152
H	2.797730	-3.370193	-0.104140
H	2.985313	-3.250251	1.653785
H	4.804860	1.656336	2.447566
H	3.234347	0.882764	2.309706
H	4.715075	-0.054906	2.043040
H	-4.359349	-2.707925	-0.817495
H	-6.235751	0.516422	1.284930
H	-6.357094	-1.747632	0.289239

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	1.912263
P2	O4	1.588789
P2	O3	1.638193
P2	O5	1.579963
O3	C10	1.338037
O4	C11	1.441159
O5	C12	1.447002
N6	N7	1.341903
N6	C13	1.337733
N6	C9	1.410381
N7	C10	1.301299
N8	C10	1.337269
N8	C13	1.310479
C9	C14	1.389621
C9	C15	1.389249
C11	H21	1.089872
C11	C18	1.507135
C11	H22	1.090568
C12	C19	1.508237
C12	H24	1.090764
C12	H23	1.089187
C13	H25	1.078861
C14	H26	1.081959
C14	C16	1.386385
C15	H27	1.082725
C15	C17	1.386880
C16	H34	1.082514
C16	C20	1.388338
C17	C20	1.388090
C17	H35	1.082376
C18	H28	1.090704
C18	H30	1.090471
C18	H29	1.090548
C19	H33	1.089515
C19	H31	1.090401
C19	H32	1.089295
C20	H36	1.082315

Solvation input


CPCM Dielectric	-0.02719061Eh
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	-1596.60151757	Eh
Nuclear Repulsion	1916.91774389	Eh
Electronic Energy	-3513.51926146	Eh
One Electron Energy	-6001.60600562	Eh
Two Electron Energy	2488.08674415	Eh
Potential Energy	-3188.13744394	Eh
Kinetic Energy	1591.53592637	Eh
Virial Ratio	2.00318283
Dispersion correction	-0.016249177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.60078	-3.31693	-1.71615
y	-8.50826	8.44839	-0.05987
z	13.14010	-11.00215	2.13795
μ [Debye]			6.97009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60151757	Eh
Final Single Point Energy	-1596.61776675
CPCM Dielectric	-0.02719061	Eh
Nuclear Repulsion	1916.91774389	Eh
Dispersion correction	-0.016249177	Eh

Report data

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