Triazophos_CONF18_octanol

Title:	Triazophos_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390088
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_CONF18_octanol
S	1.380705	-2.264073	0.493695
P	1.946038	-0.433553	0.479356
O	1.089900	0.597864	1.415378
O	3.332333	-0.061645	1.154149
O	2.003261	0.294152	-0.932192
N	-2.093578	0.926671	0.400501
N	-0.867914	0.432191	0.166155
N	-0.896349	1.576217	2.095323
C	-3.168866	0.654354	-0.471252
C	-0.208705	0.851561	1.207700
C	4.530125	-0.810684	0.850144
C	1.476397	-0.250855	-2.158765
C	-2.090165	1.601854	1.555063
C	-3.168274	-0.526786	-1.202315
C	-4.215619	1.560264	-0.583093
C	-4.234111	-0.801398	-2.044772
C	-5.282447	1.263745	-1.417439
C	4.875972	-1.740934	1.983610
C	2.542480	-1.003376	-2.912287
C	-5.295991	0.086090	-2.151501
H	4.417509	-1.361428	-0.086777
H	5.309619	-0.065354	0.697637
H	0.617830	-0.888170	-1.948183
H	1.123093	0.610229	-2.724586
H	-2.966988	2.074627	1.968354
H	-2.350552	-1.228578	-1.108797
H	-4.201839	2.496084	-0.039421
H	4.994496	-1.199490	2.922445
H	4.116294	-2.510868	2.116912
H	5.822181	-2.236560	1.763034
H	2.870268	-1.887710	-2.364922
H	2.137097	-1.336219	-3.868603
H	3.410216	-0.376000	-3.117070
H	-4.234828	-1.721461	-2.614203
H	-6.099645	1.967753	-1.502083
H	-6.127994	-0.137530	-2.805919

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	1.915884
P2	O3	1.634910
P2	O4	1.586025
P2	O5	1.589118
O3	C10	1.339353
O4	C11	1.445055
O5	C12	1.441908
N6	C13	1.337497
N6	N7	1.342267
N6	C9	1.410799
N7	C10	1.302015
N8	C10	1.336359
N8	C13	1.310624
C9	C14	1.389081
C9	C15	1.388839
C11	H22	1.089214
C11	H21	1.092622
C11	C18	1.506559
C12	C19	1.506856
C12	H24	1.089240
C12	H23	1.089795
C13	H25	1.078491
C14	H26	1.081632
C14	C16	1.386057
C15	H27	1.082372
C15	C17	1.386427
C16	H34	1.082020
C16	C20	1.388026
C17	H35	1.081945
C17	C20	1.387769
C18	H30	1.090693
C18	H28	1.090239
C18	H29	1.089807
C19	H33	1.090185
C19	H31	1.090459
C19	H32	1.090715
C20	H36	1.081895

Solvation input


CPCM Dielectric	-0.02733308Eh
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	-1596.60250014	Eh
Nuclear Repulsion	1906.23707978	Eh
Electronic Energy	-3502.83957993	Eh
One Electron Energy	-5980.30519778	Eh
Two Electron Energy	2477.46561785	Eh
Potential Energy	-3188.15292543	Eh
Kinetic Energy	1591.55042529	Eh
Virial Ratio	2.00317431
Dispersion correction	-0.016043413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.98347	-7.99807	-1.01460
y	-5.53347	5.91616	0.38269
z	-12.01947	10.10448	-1.91499
μ [Debye]			5.59372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60250014	Eh
Final Single Point Energy	-1596.61854356
CPCM Dielectric	-0.02733308	Eh
Nuclear Repulsion	1906.23707978	Eh
Dispersion correction	-0.016043413	Eh

Report data

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