Triazophos_CONF72_water

Title:	Triazophos_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389993
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_water
S	2.430535	-0.819239	-2.166141
P	2.422132	-0.190117	-0.362144
O	0.987605	-0.325683	0.420226
O	3.331815	-0.941348	0.698740
O	2.839247	1.327665	-0.210084
N	-2.174659	0.509361	-0.224381
N	-1.288099	-0.279233	0.402247
N	-0.229181	1.228093	-0.882492
C	-3.565276	0.356284	-0.022446
C	-0.161463	0.202294	-0.030246
C	3.694104	-2.335608	0.597750
C	2.903822	2.030373	1.057846
C	-1.523106	1.394916	-0.984007
C	-4.022762	-0.562794	0.913364
C	-4.465166	1.123962	-0.753354
C	-5.386770	-0.705198	1.119182
C	-5.824572	0.974172	-0.531495
C	2.584370	-3.251933	1.047282
C	4.333993	2.193285	1.503429
C	-6.293585	0.061742	0.403429
H	3.996380	-2.554395	-0.427885
H	4.569624	-2.439565	1.235102
H	2.437654	2.996898	0.874587
H	2.309766	1.518625	1.816372
H	-2.006368	2.145929	-1.585423
H	-3.326331	-1.163451	1.479840
H	-4.132698	1.836476	-1.495485
H	1.725121	-3.216677	0.377386
H	2.957358	-4.276286	1.049052
H	2.252240	-3.016264	2.057927
H	4.931574	2.705333	0.749506
H	4.352056	2.798705	2.409791
H	4.802704	1.237183	1.732480
H	-5.736888	-1.422467	1.849267
H	-6.519121	1.577933	-1.099939
H	-7.356188	-0.049973	0.570977

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	1.910568
P2	O5	1.581382
P2	O4	1.586615
P2	O3	1.639618
O3	C10	1.342402
O4	C11	1.444096
O5	C12	1.451074
N6	C9	1.413515
N6	C13	1.336324
N6	N7	1.341839
N7	C10	1.299318
N8	C13	1.308578
N8	C10	1.335355
C9	C15	1.390452
C9	C14	1.389150
C11	C18	1.507727
C11	H21	1.091405
C11	H22	1.087915
C12	C19	1.506809
C12	H23	1.088608
C12	H24	1.090940
C13	H25	1.076691
C14	H26	1.080139
C14	C16	1.386780
C15	C17	1.385512
C15	H27	1.081189
C16	H34	1.081703
C16	C20	1.386655
C17	H35	1.081690
C17	C20	1.388015
C18	H28	1.090097
C18	H29	1.090148
C18	H30	1.089612
C19	H32	1.090115
C19	H33	1.089167
C19	H31	1.089815
C20	H36	1.081516

Solvation input


CPCM Dielectric	-0.03445558Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1596.59399908	Eh
Nuclear Repulsion	1874.96304683	Eh
Electronic Energy	-3471.55704591	Eh
One Electron Energy	-5918.04756305	Eh
Two Electron Energy	2446.49051714	Eh
Potential Energy	-3188.16203995	Eh
Kinetic Energy	1591.56804087	Eh
Virial Ratio	2.00315787
Dispersion correction	-0.015160722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.41477	-3.86543	-1.45065
y	-1.29533	1.97688	0.68155
z	11.83305	-10.14546	1.68759
μ [Debye]			5.91583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59399908	Eh
Final Single Point Energy	-1596.6091598
CPCM Dielectric	-0.03445558	Eh
Nuclear Repulsion	1874.96304683	Eh
Dispersion correction	-0.015160722	Eh

Report data

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