Triazophos_CONF14_octanol

Title:	Triazophos_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390091
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_CONF14_octanol
S	1.696118	-0.632148	-1.805837
P	2.017399	0.025194	-0.036948
O	1.219593	1.396124	0.376373
O	1.657204	-0.903061	1.197579
O	3.486451	0.495496	0.321169
N	-2.110795	1.000177	0.224274
N	-0.893699	0.436994	0.213876
N	-0.725563	2.660180	0.455598
C	-3.267851	0.218437	0.024634
C	-0.118782	1.473503	0.349537
C	1.424196	-2.320940	1.086854
C	4.453707	0.960019	-0.644171
C	-1.989828	2.324637	0.369311
C	-3.160458	-0.982215	-0.665973
C	-4.494044	0.649633	0.513731
C	-4.296228	-1.748599	-0.873318
C	-5.623589	-0.121347	0.286020
C	2.708965	-3.100286	0.966408
C	5.649484	0.044366	-0.639830
C	-5.530894	-1.320639	-0.406047
H	0.892298	-2.583164	1.999805
H	0.760063	-2.517241	0.243545
H	4.004490	1.008126	-1.637229
H	4.725684	1.973147	-0.349055
H	-2.830608	2.999697	0.391126
H	-2.202711	-1.313025	-1.043851
H	-4.575990	1.568122	1.080137
H	3.221075	-2.899424	0.025049
H	3.390316	-2.881546	1.788474
H	2.481051	-4.166248	0.995707
H	6.396840	0.427034	-1.335798
H	6.110138	-0.011691	0.346541
H	5.380650	-0.963131	-0.958374
H	-4.212251	-2.682599	-1.413201
H	-6.579370	0.217297	0.663227
H	-6.415381	-1.919659	-0.577623

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	1.914233
P2	O5	1.583523
P2	O3	1.639139
P2	O4	1.586019
O3	C10	1.340879
O4	C11	1.441157
O5	C12	1.443346
N6	C9	1.410586
N6	N7	1.341121
N6	C13	1.337858
N7	C10	1.301250
N8	C10	1.337024
N8	C13	1.310878
C9	C15	1.388775
C9	C14	1.389258
C11	H21	1.088649
C11	C18	1.507488
C11	H22	1.091227
C12	H24	1.089722
C12	C19	1.506095
C12	H23	1.090997
C13	H25	1.078468
C14	H26	1.081437
C14	C16	1.385752
C15	H27	1.082198
C15	C17	1.386411
C16	H34	1.082073
C16	C20	1.387765
C17	C20	1.387750
C17	H35	1.081888
C18	H30	1.090449
C18	H28	1.090302
C18	H29	1.089899
C19	H32	1.090079
C19	H31	1.090572
C19	H33	1.090317
C20	H36	1.081934

Solvation input


CPCM Dielectric	-0.02663910Eh
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	-1596.60250712	Eh
Nuclear Repulsion	1902.07705512	Eh
Electronic Energy	-3498.67956224	Eh
One Electron Energy	-5972.21747366	Eh
Two Electron Energy	2473.53791142	Eh
Potential Energy	-3188.16555552	Eh
Kinetic Energy	1591.56304840	Eh
Virial Ratio	2.00316636
Dispersion correction	-0.015568186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.84736	-8.99735	-1.14998
y	-12.53386	11.69053	-0.84333
z	0.84575	-0.49933	0.34642
μ [Debye]			3.73019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60250712	Eh
Final Single Point Energy	-1596.61807531
CPCM Dielectric	-0.0266391	Eh
Nuclear Repulsion	1902.07705512	Eh
Dispersion correction	-0.015568186	Eh

Report data

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