Triazophos_CONF67_octanol

Title:	Triazophos_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390051
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_CONF67_octanol
S	2.343904	-1.370167	-1.827161
P	2.299086	-0.155353	-0.351645
O	0.919047	0.726000	-0.205574
O	2.496391	-0.730101	1.114884
O	3.337323	1.030627	-0.479876
N	-2.309125	-0.089572	0.082634
N	-1.365100	0.811404	-0.237430
N	-0.423807	-1.112227	0.423415
C	-3.681178	0.228427	-0.019696
C	-0.271271	0.145488	-0.009736
C	2.594201	-2.131921	1.437416
C	3.499541	2.082646	0.501895
C	-1.726793	-1.230538	0.470955
C	-4.645706	-0.694388	0.371255
C	-4.058130	1.471792	-0.512034
C	-5.987214	-0.366290	0.261274
C	-5.405096	1.785935	-0.612691
C	4.032032	-2.582025	1.470558
C	4.854995	2.707090	0.299661
C	-6.375544	0.872486	-0.229144
H	2.126799	-2.233500	2.416169
H	2.012638	-2.718772	0.726656
H	2.706445	2.816645	0.357435
H	3.412035	1.675338	1.510121
H	-2.264655	-2.113839	0.773157
H	-4.376706	-1.665598	0.763811
H	-3.310222	2.190134	-0.816131
H	4.072557	-3.623619	1.790181
H	4.494460	-2.517055	0.486043
H	4.622061	-1.994676	2.173888
H	5.656427	1.984912	0.455188
H	4.957464	3.136227	-0.697254
H	4.984212	3.511690	1.023744
H	-6.731984	-1.089373	0.567017
H	-5.692241	2.755573	-0.998035
H	-7.425092	1.122190	-0.311139

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	1.911787
P2	O5	1.581432
P2	O4	1.587442
P2	O3	1.643967
O3	C10	1.338732
O4	C11	1.441767
O5	C12	1.448079
N6	C9	1.412135
N6	C13	1.338547
N6	N7	1.343645
N7	C10	1.300673
N8	C13	1.309210
N8	C10	1.338930
C9	C15	1.389405
C9	C14	1.390951
C11	H22	1.089858
C11	C18	1.507000
C11	H21	1.089376
C12	H24	1.090906
C12	C19	1.506016
C12	H23	1.090241
C13	H25	1.077424
C14	C16	1.385420
C14	H26	1.081531
C15	H27	1.080674
C15	C17	1.386771
C16	H34	1.082132
C16	C20	1.387759
C17	H35	1.082192
C17	C20	1.386819
C18	H28	1.090284
C18	H30	1.089856
C18	H29	1.089647
C19	H31	1.089965
C19	H32	1.090183
C19	H33	1.090126
C20	H36	1.081955

Solvation input


CPCM Dielectric	-0.02725365Eh
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	-1596.60278442	Eh
Nuclear Repulsion	1864.34267881	Eh
Electronic Energy	-3460.94546323	Eh
One Electron Energy	-5896.60818589	Eh
Two Electron Energy	2435.66272266	Eh
Potential Energy	-3188.13581284	Eh
Kinetic Energy	1591.53302842	Eh
Virial Ratio	2.00318545
Dispersion correction	-0.014751703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.62426	-8.07896	-1.45470
y	1.75999	-1.84627	-0.08628
z	10.29539	-8.07386	2.22153
μ [Debye]			6.75315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60278442	Eh
Final Single Point Energy	-1596.61753612
CPCM Dielectric	-0.02725365	Eh
Nuclear Repulsion	1864.34267881	Eh
Dispersion correction	-0.014751703	Eh

Report data

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