Triazophos_CONF104_octanol

Title:	Triazophos_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390101
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_CONF104_octanol
S	3.643348	-0.861567	-1.489928
P	2.223395	-0.397471	-0.296071
O	1.003554	0.337642	-1.089434
O	1.426103	-1.561282	0.430388
O	2.577217	0.567074	0.917809
N	-2.146833	0.758959	-0.021626
N	-1.249445	0.043055	-0.713008
N	-0.257913	1.793279	0.273328
C	-3.509369	0.384970	0.010881
C	-0.150779	0.706378	-0.500537
C	2.057113	-2.783871	0.864588
C	3.595762	1.585955	0.843923
C	-1.534011	1.797955	0.563552
C	-3.925719	-0.738356	-0.692544
C	-4.423343	1.136783	0.741038
C	-5.262419	-1.105700	-0.660013
C	-5.755367	0.756148	0.763478
C	2.952558	-2.584995	2.061879
C	3.250593	2.712485	-0.099567
C	-6.182825	-0.364431	0.065517
H	1.229270	-3.449447	1.102099
H	2.608126	-3.218380	0.027812
H	3.686543	1.951725	1.865265
H	4.543569	1.119463	0.567785
H	-2.035330	2.529000	1.176178
H	-3.217542	-1.322846	-1.262166
H	-4.120023	2.014274	1.295239
H	2.424255	-2.101077	2.883360
H	3.289950	-3.561546	2.411371
H	3.841426	-2.000453	1.821759
H	4.018443	3.482706	-0.015696
H	3.228301	2.388650	-1.140810
H	2.291950	3.167191	0.146736
H	-5.581393	-1.981544	-1.209657
H	-6.461254	1.344911	1.334344
H	-7.224424	-0.656117	0.087730

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	1.912314
P2	O5	1.590296
P2	O4	1.586781
P2	O3	1.630285
O3	C10	1.347312
O4	C11	1.442715
O5	C12	1.442571
N6	C13	1.340708
N6	C9	1.413304
N6	N7	1.340087
N7	C10	1.300849
N8	C10	1.338543
N8	C13	1.308693
C9	C14	1.389250
C9	C15	1.390576
C11	H21	1.088452
C11	H22	1.092066
C11	C18	1.508270
C12	H24	1.091881
C12	H23	1.088654
C12	C19	1.509432
C13	H25	1.077524
C14	C16	1.386639
C14	H26	1.080561
C15	C17	1.385523
C15	H27	1.081264
C16	C20	1.386730
C16	H34	1.082107
C17	H35	1.082038
C17	C20	1.387648
C18	H30	1.090611
C18	H29	1.090702
C18	H28	1.090005
C19	H31	1.090811
C19	H33	1.089229
C19	H32	1.090666
C20	H36	1.081898

Solvation input


CPCM Dielectric	-0.02729203Eh
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	-1596.60061911	Eh
Nuclear Repulsion	1891.87086475	Eh
Electronic Energy	-3488.47148386	Eh
One Electron Energy	-5951.77933390	Eh
Two Electron Energy	2463.30785003	Eh
Potential Energy	-3188.13332278	Eh
Kinetic Energy	1591.53270367	Eh
Virial Ratio	2.00318430
Dispersion correction	-0.015606111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.76703	-2.55231	-1.78528
y	-0.05666	0.47972	0.42306
z	10.73669	-8.66603	2.07066
μ [Debye]			7.03203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60061911	Eh
Final Single Point Energy	-1596.61622522
CPCM Dielectric	-0.02729203	Eh
Nuclear Repulsion	1891.87086475	Eh
Dispersion correction	-0.015606111	Eh

Report data

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