Triazophos_CONF72_octanol

Title:	Triazophos_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390048
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_CONF72_octanol
S	2.419400	-0.809473	-2.167509
P	2.417815	-0.190110	-0.360597
O	0.986515	-0.333764	0.435225
O	3.336099	-0.943089	0.693871
O	2.829100	1.327886	-0.201947
N	-2.175559	0.517691	-0.225509
N	-1.295065	-0.273884	0.408815
N	-0.223558	1.222201	-0.872058
C	-3.565340	0.362710	-0.025232
C	-0.158828	0.196139	-0.015406
C	3.692431	-2.338114	0.595732
C	2.903351	2.024514	1.066624
C	-1.516094	1.401660	-0.984677
C	-4.019932	-0.556498	0.912573
C	-4.469264	1.124526	-0.757818
C	-5.383517	-0.704068	1.117580
C	-5.828348	0.969879	-0.536275
C	2.581567	-3.253157	1.046480
C	4.337662	2.199634	1.494737
C	-6.293718	0.057532	0.400217
H	3.996558	-2.560806	-0.428767
H	4.567221	-2.443156	1.235359
H	2.425214	2.987779	0.893533
H	2.325083	1.504316	1.832253
H	-1.994034	2.152945	-1.591639
H	-3.320397	-1.153570	1.479699
H	-4.139469	1.837252	-1.501311
H	1.723379	-3.224238	0.374205
H	2.956027	-4.277847	1.055186
H	2.245103	-3.012753	2.055179
H	4.921594	2.717979	0.734054
H	4.363684	2.803494	2.402813
H	4.818156	1.246852	1.715350
H	-5.731116	-1.421615	1.849161
H	-6.525534	1.569213	-1.106948
H	-7.356317	-0.059053	0.567293

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	1.910116
P2	O5	1.580708
P2	O4	1.588120
P2	O3	1.643955
O3	C10	1.340028
O4	C11	1.443156
O5	C12	1.449164
N6	C9	1.412665
N6	C13	1.338892
N6	N7	1.343215
N7	C10	1.300738
N8	C13	1.309785
N8	C10	1.338225
C9	C15	1.390728
C9	C14	1.389631
C11	C18	1.508143
C11	H21	1.091642
C11	H22	1.088767
C12	C19	1.507049
C12	H23	1.089245
C12	H24	1.091415
C13	H25	1.077617
C14	H26	1.080498
C14	C16	1.386784
C15	C17	1.385679
C15	H27	1.081446
C16	H34	1.082086
C16	C20	1.386762
C17	H35	1.082099
C17	C20	1.387791
C18	H28	1.090540
C18	H29	1.091002
C18	H30	1.090172
C19	H32	1.090837
C19	H33	1.089650
C19	H31	1.090090
C20	H36	1.081953

Solvation input


CPCM Dielectric	-0.02963799Eh
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	-1596.60264983	Eh
Nuclear Repulsion	1874.89876396	Eh
Electronic Energy	-3471.50141379	Eh
One Electron Energy	-5917.80575053	Eh
Two Electron Energy	2446.30433674	Eh
Potential Energy	-3188.12335686	Eh
Kinetic Energy	1591.52070704	Eh
Virial Ratio	2.00319314
Dispersion correction	-0.015182292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.46029	-3.81346	-1.35317
y	-1.31963	1.96359	0.64396
z	11.78689	-10.16720	1.61969
μ [Debye]			5.60878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60264983	Eh
Final Single Point Energy	-1596.61783212
CPCM Dielectric	-0.02963799	Eh
Nuclear Repulsion	1874.89876396	Eh
Dispersion correction	-0.015182292	Eh

Report data

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