Triazophos_CONF54_gas

Title:	Triazophos_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390124
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_CONF54_gas
S	2.412061	-0.743398	-1.566959
P	2.297468	-0.324874	0.295178
O	0.798478	-0.377940	0.944360
O	3.020849	-1.310342	1.311392
O	2.822764	1.084253	0.795951
N	-2.205847	0.596976	-0.149889
N	-1.449291	-0.277474	0.531558
N	-0.174438	1.343533	-0.353377
C	-3.606201	0.467439	-0.198336
C	-0.253001	0.217240	0.374529
C	3.075576	-2.724510	1.076790
C	3.689999	1.913525	0.006572
C	-1.424326	1.557173	-0.669175
C	-4.262867	-0.221792	0.812236
C	-4.319529	1.031608	-1.247724
C	-5.642833	-0.328656	0.773387
C	-5.701055	0.929407	-1.265689
C	4.437385	-3.118544	0.555331
C	2.907129	2.929588	-0.789740
C	-6.367886	0.250750	-0.257468
H	2.865589	-3.194520	2.037430
H	2.295350	-3.033600	0.377378
H	4.354344	2.396751	0.722723
H	4.302082	1.297667	-0.656083
H	-1.798940	2.392562	-1.238239
H	-3.693043	-0.668237	1.614340
H	-3.808776	1.528103	-2.062179
H	5.227820	-2.808112	1.238074
H	4.492202	-4.202128	0.447140
H	4.622721	-2.672526	-0.420961
H	2.289526	3.551104	-0.143330
H	3.602012	3.576863	-1.326518
H	2.258653	2.442245	-1.514836
H	-6.153937	-0.866535	1.560397
H	-6.254680	1.370389	-2.083423
H	-7.445781	0.166919	-0.279313

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	1.912027
P2	O5	1.585039
P2	O4	1.589691
P2	O3	1.634388
O3	C10	1.335872
O4	C11	1.434540
O5	C12	1.436283
N6	C9	1.407167
N6	C13	1.342539
N6	N7	1.342166
N7	C10	1.304036
N8	C13	1.306748
N8	C10	1.343337
C9	C15	1.388646
C9	C14	1.388346
C11	H21	1.089878
C11	H22	1.092459
C11	C18	1.510532
C12	H23	1.089832
C12	H24	1.092263
C12	C19	1.509762
C13	H25	1.077982
C14	C16	1.384643
C14	H26	1.080455
C15	H27	1.081995
C15	C17	1.385418
C16	H34	1.081631
C16	C20	1.387110
C17	H35	1.081506
C17	C20	1.386271
C18	H29	1.090351
C18	H30	1.089233
C18	H28	1.089630
C19	H33	1.088020
C19	H32	1.090852
C19	H31	1.088835
C20	H36	1.081371

Total SCF energy

	Value	Units
Total Energy	-1596.57736569	Eh
Nuclear Repulsion	1876.33950222	Eh
Electronic Energy	-3472.91686790	Eh
One Electron Energy	-5919.87327223	Eh
Two Electron Energy	2446.95640432	Eh
Potential Energy	-3188.14826298	Eh
Kinetic Energy	1591.57089729	Eh
Virial Ratio	2.00314561
Dispersion correction	-0.015110095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.73384	-5.63935	-0.90551
y	0.79233	-0.32492	0.46741
z	-1.63224	1.59168	-0.04056
μ [Debye]			2.59223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57736569	Eh
Final Single Point Energy	-1596.59247578
Nuclear Repulsion	1876.33950222	Eh
Dispersion correction	-0.015110095	Eh

Report data

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