Triazophos_CONF66_octanol

Title:	Triazophos_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390052
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_CONF66_octanol
S	2.340725	-1.448506	-1.813405
P	2.292729	-0.202157	-0.365593
O	0.911581	0.674008	-0.236458
O	2.497269	-0.749106	1.111657
O	3.322892	0.987761	-0.520548
N	-2.321065	-0.095127	0.093372
N	-1.368431	0.769694	-0.291086
N	-0.447090	-1.105906	0.521751
C	-3.689422	0.232120	-0.023130
C	-0.282318	0.112461	-0.007766
C	2.667598	-2.140274	1.449492
C	3.438968	2.088946	0.413157
C	-1.752273	-1.206349	0.574580
C	-4.655846	-0.760462	0.089791
C	-4.057951	1.551311	-0.254546
C	-5.995482	-0.420875	-0.010035
C	-5.402067	1.872661	-0.365696
C	4.128146	-2.503620	1.519647
C	4.857257	2.592490	0.372724
C	-6.376251	0.893708	-0.239038
H	2.182332	-2.262999	2.416747
H	2.140729	-2.765269	0.728313
H	2.736955	2.865669	0.109114
H	3.176476	1.767485	1.422168
H	-2.304798	-2.046614	0.962109
H	-4.384737	-1.795967	0.244478
H	-3.306733	2.322647	-0.347240
H	4.612112	-2.412570	0.546827
H	4.663818	-1.880788	2.236154
H	4.223560	-3.540862	1.842829
H	5.562532	1.830286	0.703305
H	5.139559	2.921333	-0.627375
H	4.949833	3.447695	1.042312
H	-6.743520	-1.196992	0.082074
H	-5.684729	2.900953	-0.548516
H	-7.423637	1.151292	-0.322902

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	1.910981
P2	O5	1.581503
P2	O4	1.588476
P2	O3	1.640704
O3	C10	1.339041
O4	C11	1.441698
O5	C12	1.448408
N6	C9	1.411759
N6	C13	1.337871
N6	N7	1.342846
N7	C10	1.300718
N8	C13	1.310108
N8	C10	1.338640
C9	C15	1.389112
C9	C14	1.389944
C11	H22	1.090096
C11	C18	1.506699
C11	H21	1.089094
C12	H24	1.091028
C12	C19	1.505568
C12	H23	1.090212
C13	H25	1.077733
C14	C16	1.385608
C14	H26	1.081526
C15	C17	1.386459
C15	H27	1.080685
C16	H34	1.081851
C16	C20	1.387644
C17	H35	1.081991
C17	C20	1.386876
C18	H30	1.090606
C18	H29	1.090067
C18	H28	1.090363
C19	H32	1.089968
C19	H33	1.090089
C19	H31	1.089794
C20	H36	1.081850

Solvation input


CPCM Dielectric	-0.02762431Eh
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	-1596.60321652	Eh
Nuclear Repulsion	1863.44763852	Eh
Electronic Energy	-3460.05085504	Eh
One Electron Energy	-5894.83583601	Eh
Two Electron Energy	2434.78498098	Eh
Potential Energy	-3188.14370489	Eh
Kinetic Energy	1591.54048837	Eh
Virial Ratio	2.00318102
Dispersion correction	-0.014775838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.91899	-8.39467	-1.47567
y	2.13814	-2.10029	0.03784
z	10.51730	-8.28029	2.23701
μ [Debye]			6.81243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60321652	Eh
Final Single Point Energy	-1596.61799235
CPCM Dielectric	-0.02762431	Eh
Nuclear Repulsion	1863.44763852	Eh
Dispersion correction	-0.014775838	Eh

Report data

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