Triazophos_CONF111_octanol

Title:	Triazophos_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390095
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_CONF111_octanol
S	3.674048	-0.824876	-1.276853
P	2.296995	-0.171045	-0.121350
O	1.082327	0.495099	-0.978329
O	1.464216	-1.185682	0.769352
O	2.729831	0.921754	0.951089
N	-2.118111	0.754483	-0.024881
N	-1.167094	0.103199	-0.707199
N	-0.289271	1.858767	0.376164
C	-3.455012	0.298947	-0.022358
C	-0.108709	0.806743	-0.429624
C	2.110693	-2.210120	1.560596
C	3.789894	1.870861	0.717365
C	-1.574492	1.794754	0.621219
C	-3.730743	-1.008607	-0.401781
C	-4.479058	1.154576	0.364784
C	-5.041539	-1.459386	-0.381997
C	-5.782577	0.684584	0.393060
C	1.982537	-3.552765	0.888754
C	3.440661	2.894040	-0.334936
C	-6.070828	-0.620560	0.020570
H	3.158619	-1.957086	1.737222
H	1.603650	-2.198611	2.524380
H	3.948792	2.345493	1.684132
H	4.701130	1.330247	0.453822
H	-2.132502	2.464184	1.255612
H	-2.933336	-1.672669	-0.704428
H	-4.279531	2.183144	0.633897
H	2.415468	-4.318007	1.534277
H	0.938591	-3.814394	0.714466
H	2.512901	-3.577744	-0.063123
H	4.234670	3.640751	-0.374209
H	3.359995	2.452606	-1.328914
H	2.508213	3.408716	-0.102993
H	-5.253866	-2.478270	-0.678240
H	-6.577446	1.352190	0.698128
H	-7.091322	-0.979442	0.039278

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	1.912840
P2	O3	1.628981
P2	O5	1.591126
P2	O4	1.586304
O3	C10	1.347875
O4	C11	1.446884
O5	C12	1.441931
N6	C13	1.339825
N6	C9	1.412382
N6	N7	1.339463
N7	C10	1.300846
N8	C13	1.309940
N8	C10	1.337405
C9	C14	1.389132
C9	C15	1.389478
C11	H21	1.092416
C11	H22	1.089084
C11	C18	1.506815
C12	H24	1.091819
C12	H23	1.088652
C12	C19	1.508707
C13	H25	1.077945
C14	C16	1.386283
C14	H26	1.080940
C15	C17	1.385949
C15	H27	1.081751
C16	C20	1.387489
C16	H34	1.082112
C17	H35	1.081934
C17	C20	1.387530
C18	H28	1.090745
C18	H30	1.089945
C18	H29	1.090252
C19	H31	1.090674
C19	H33	1.090022
C19	H32	1.090579
C20	H36	1.081922

Solvation input


CPCM Dielectric	-0.02835800Eh
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	-1596.60117892	Eh
Nuclear Repulsion	1890.39403979	Eh
Electronic Energy	-3486.99521871	Eh
One Electron Energy	-5948.86895683	Eh
Two Electron Energy	2461.87373812	Eh
Potential Energy	-3188.14101233	Eh
Kinetic Energy	1591.53983341	Eh
Virial Ratio	2.00318016
Dispersion correction	-0.015377629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92744	-0.90670	-1.83414
y	-2.23460	2.68041	0.44582
z	7.39892	-5.34647	2.05245
μ [Debye]			7.08764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60117892	Eh
Final Single Point Energy	-1596.61655655
CPCM Dielectric	-0.028358	Eh
Nuclear Repulsion	1890.39403979	Eh
Dispersion correction	-0.015377629	Eh

Report data

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