Triazophos_CONF92_octanol

Title:	Triazophos_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390037
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_CONF92_octanol
S	2.088459	-1.217611	-1.938037
P	2.249797	-0.369247	-0.232954
O	0.847955	-0.277528	0.620442
O	3.141656	-1.054801	0.885065
O	2.817814	1.102256	-0.304754
N	-2.264197	0.623167	-0.191370
N	-1.431679	-0.195440	0.470539
N	-0.273180	1.313057	-0.718619
C	-3.663559	0.492957	-0.065328
C	-0.268343	0.267358	0.117710
C	3.236413	-2.487195	1.042895
C	2.972730	1.976412	0.840146
C	-1.555246	1.514356	-0.895298
C	-4.188308	-0.193524	1.022304
C	-4.503566	1.049023	-1.022812
C	-5.563146	-0.314093	1.150497
C	-5.876413	0.932618	-0.872465
C	4.539961	-2.987252	0.475052
C	4.430920	2.136520	1.185688
C	-6.413086	0.250792	0.210492
H	3.172113	-2.671723	2.114896
H	2.386177	-2.982865	0.569741
H	2.531449	2.927067	0.543047
H	2.406610	1.605170	1.696237
H	-1.996463	2.292063	-1.497715
H	-3.532814	-0.628809	1.763703
H	-4.105991	1.560014	-1.889904
H	5.394006	-2.495444	0.942481
H	4.627174	-4.058304	0.661236
H	4.592400	-2.828741	-0.602475
H	4.523039	2.849698	2.005967
H	4.877879	1.196738	1.509228
H	5.002954	2.524280	0.342503
H	-5.968460	-0.851065	1.998017
H	-6.527630	1.370250	-1.617665
H	-7.485528	0.157418	0.318626

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	1.911298
P2	O5	1.578962
P2	O4	1.585990
P2	O3	1.643733
O3	C10	1.340060
O4	C11	1.444175
O5	C12	1.448773
N6	C9	1.411048
N6	C13	1.338785
N6	N7	1.342135
N7	C10	1.300777
N8	C13	1.309744
N8	C10	1.339013
C9	C15	1.389819
C9	C14	1.389086
C11	H21	1.089666
C11	H22	1.092000
C11	C18	1.507229
C12	C19	1.507101
C12	H23	1.089377
C12	H24	1.091423
C13	H25	1.078150
C14	H26	1.081119
C14	C16	1.386056
C15	H27	1.082140
C15	C17	1.385952
C16	H34	1.082085
C16	C20	1.387481
C17	H35	1.082094
C17	C20	1.387696
C18	H30	1.090385
C18	H29	1.090607
C18	H28	1.090760
C19	H31	1.090856
C19	H32	1.089789
C19	H33	1.090203
C20	H36	1.081917

Solvation input


CPCM Dielectric	-0.02952172Eh
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	-1596.60308082	Eh
Nuclear Repulsion	1865.69803624	Eh
Electronic Energy	-3462.30111706	Eh
One Electron Energy	-5899.43532947	Eh
Two Electron Energy	2437.13421241	Eh
Potential Energy	-3188.13677532	Eh
Kinetic Energy	1591.53369450	Eh
Virial Ratio	2.00318522
Dispersion correction	-0.015036769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.40479	-8.66550	-1.26070
y	0.25437	0.67468	0.92905
z	8.99917	-7.50698	1.49219
μ [Debye]			5.49824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60308082	Eh
Final Single Point Energy	-1596.61811759
CPCM Dielectric	-0.02952172	Eh
Nuclear Repulsion	1865.69803624	Eh
Dispersion correction	-0.015036769	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License