Triazophos_CONF33_octanol

Title:	Triazophos_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390073
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_CONF33_octanol
S	1.777848	-0.842229	-2.237775
P	2.124675	-0.029163	-0.543207
O	1.332590	1.376327	-0.247458
O	1.810788	-0.862767	0.773216
O	3.607514	0.494780	-0.391603
N	-1.990007	1.013634	0.065727
N	-0.790008	0.431236	-0.087696
N	-0.574966	2.662575	0.005545
C	-3.170701	0.243774	0.120701
C	0.003885	1.462917	-0.114068
C	1.249191	-2.190919	0.770859
C	4.153899	1.088402	0.812163
C	-1.840954	2.341654	0.113876
C	-4.264258	0.704925	0.842410
C	-3.221160	-0.972043	-0.549117
C	-5.424485	-0.053622	0.874086
C	-4.382502	-1.726922	-0.494478
C	2.326226	-3.241153	0.680016
C	5.075449	0.118252	1.505016
C	-5.487636	-1.271254	0.211398
H	0.699239	-2.267469	1.707739
H	0.533064	-2.287530	-0.046115
H	4.694893	1.973315	0.478609
H	3.359637	1.422998	1.481371
H	-2.667029	3.027991	0.213756
H	-4.216201	1.637265	1.390286
H	-2.365362	-1.323475	-1.109775
H	1.867852	-4.228687	0.745608
H	2.863411	-3.186079	-0.267211
H	3.045413	-3.152945	1.494973
H	5.543648	0.617951	2.353922
H	4.537751	-0.750997	1.883922
H	5.868998	-0.224010	0.840379
H	-6.276604	0.306020	1.435693
H	-4.422649	-2.675014	-1.014550
H	-6.392159	-1.863891	0.248048

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	1.911263
P2	O5	1.579972
P2	O3	1.640204
P2	O4	1.589462
O3	C10	1.338188
O4	C11	1.442007
O5	C12	1.449129
N6	C13	1.337226
N6	N7	1.342655
N6	C9	1.410583
N7	C10	1.302047
N8	C13	1.310516
N8	C10	1.337369
C9	C15	1.389033
C9	C14	1.389025
C11	H21	1.089060
C11	C18	1.507066
C11	H22	1.090696
C12	C19	1.506815
C12	H24	1.091167
C12	H23	1.089497
C13	H25	1.078626
C14	H26	1.082467
C14	C16	1.386551
C15	H27	1.081773
C15	C17	1.386197
C16	H34	1.082059
C16	C20	1.387722
C17	H35	1.082111
C17	C20	1.388242
C18	H29	1.090339
C18	H28	1.090703
C18	H30	1.090489
C19	H33	1.090232
C19	H31	1.090665
C19	H32	1.090084
C20	H36	1.082000

Solvation input


CPCM Dielectric	-0.02810688Eh
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	-1596.60302476	Eh
Nuclear Repulsion	1908.63012082	Eh
Electronic Energy	-3505.23314558	Eh
One Electron Energy	-5984.98329044	Eh
Two Electron Energy	2479.75014486	Eh
Potential Energy	-3188.14122765	Eh
Kinetic Energy	1591.53820289	Eh
Virial Ratio	2.00318234
Dispersion correction	-0.016174686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.91467	-5.57180	-1.65713
y	-11.66408	11.10344	-0.56064
z	12.44241	-10.15022	2.29219
μ [Debye]			7.32926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60302476	Eh
Final Single Point Energy	-1596.61919944
CPCM Dielectric	-0.02810688	Eh
Nuclear Repulsion	1908.63012082	Eh
Dispersion correction	-0.016174686	Eh

Report data

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