Triazophos_CONF84_octanol

Title:	Triazophos_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390043
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_CONF84_octanol
S	2.691181	-0.379582	-2.110550
P	2.566219	-0.190919	-0.214396
O	1.136185	0.391303	0.352787
O	2.816625	-1.529443	0.586513
O	3.538801	0.844728	0.494309
N	-2.088971	-0.311897	-0.169559
N	-1.135343	0.562432	0.192170
N	-0.220616	-1.400385	-0.388261
C	-3.454661	0.046288	-0.135476
C	-0.052889	-0.144168	0.043480
C	2.777810	-1.650071	2.030977
C	4.014176	2.056557	-0.125002
C	-1.522095	-1.475075	-0.514254
C	-4.423129	-0.844829	-0.585119
C	-3.821047	1.294741	0.351972
C	-5.759015	-0.480789	-0.537312
C	-5.162169	1.645606	0.388715
C	1.646632	-2.552317	2.451341
C	2.980600	3.154243	-0.114442
C	-6.136998	0.763121	-0.051977
H	3.740883	-2.071289	2.317423
H	2.691185	-0.672549	2.507498
H	4.888024	2.338764	0.460022
H	4.346639	1.835636	-1.141150
H	-2.071946	-2.343077	-0.839355
H	-4.159651	-1.817788	-0.976839
H	-3.070331	1.989376	0.700622
H	1.717437	-2.724636	3.526070
H	0.672166	-2.109542	2.249995
H	1.699467	-3.521797	1.955511
H	2.132350	2.930397	-0.762078
H	2.610774	3.348604	0.892544
H	3.441776	4.071278	-0.483256
H	-6.507487	-1.179427	-0.887196
H	-5.441373	2.619413	0.769140
H	-7.182034	1.041190	-0.018702

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	1.909610
P2	O3	1.644894
P2	O5	1.587685
P2	O4	1.579812
O3	C10	1.340260
O4	C11	1.450012
O5	C12	1.441547
N6	C13	1.339084
N6	C9	1.412292
N6	N7	1.343393
N7	C10	1.301191
N8	C10	1.338885
N8	C13	1.309695
C9	C15	1.389417
C9	C14	1.390755
C11	H21	1.089489
C11	H22	1.090929
C11	C18	1.506757
C12	C19	1.507748
C12	H24	1.091739
C12	H23	1.088809
C13	H25	1.077708
C14	C16	1.385425
C14	H26	1.081441
C15	C17	1.386746
C15	H27	1.080578
C16	H34	1.082000
C16	C20	1.387708
C17	H35	1.082117
C17	C20	1.386824
C18	H28	1.090756
C18	H30	1.090197
C18	H29	1.089116
C19	H32	1.090215
C19	H33	1.090715
C19	H31	1.090444
C20	H36	1.081910

Solvation input


CPCM Dielectric	-0.02976364Eh
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	-1596.60193418	Eh
Nuclear Repulsion	1886.42588859	Eh
Electronic Energy	-3483.02782277	Eh
One Electron Energy	-5940.81887632	Eh
Two Electron Energy	2457.79105355	Eh
Potential Energy	-3188.12231207	Eh
Kinetic Energy	1591.52037789	Eh
Virial Ratio	2.00319289
Dispersion correction	-0.015641088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.17932	1.56902	-1.61030
y	4.27697	-4.07036	0.20661
z	10.25343	-8.63767	1.61577
μ [Debye]			5.82203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60193418	Eh
Final Single Point Energy	-1596.61757527
CPCM Dielectric	-0.02976364	Eh
Nuclear Repulsion	1886.42588859	Eh
Dispersion correction	-0.015641088	Eh

Report data

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