Triazophos_CONF18_gas

Title:	Triazophos_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390144
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_CONF18_gas
S	1.630895	-2.406209	-0.212109
P	2.201511	-0.586295	-0.094561
O	1.456586	0.310976	1.060963
O	3.707086	-0.311037	0.326024
O	2.082240	0.343575	-1.373471
N	-1.817783	0.708005	0.415908
N	-0.619236	0.260801	0.009909
N	-0.459443	1.174292	2.053456
C	-2.971687	0.512954	-0.364447
C	0.147398	0.565933	1.022788
C	4.441304	-1.192424	1.183838
C	1.448572	-0.064640	-2.592874
C	-1.698087	1.244006	1.641097
C	-3.059488	-0.605508	-1.182747
C	-4.010935	1.431142	-0.304251
C	-4.206131	-0.805345	-1.932577
C	-5.158705	1.210137	-1.048456
C	4.003000	-1.105997	2.628000
C	2.451048	-0.675027	-3.543794
C	-5.260515	0.094134	-1.864377
H	4.353411	-2.216277	0.812883
H	5.478964	-0.880195	1.073387
H	0.635345	-0.758896	-2.378044
H	1.010513	0.843858	-3.004634
H	-2.530154	1.645514	2.197651
H	-2.238412	-1.308208	-1.220644
H	-3.921792	2.325376	0.298781
H	4.035133	-0.080950	2.994567
H	2.993558	-1.491497	2.767619
H	4.673239	-1.707640	3.242628
H	2.858838	-1.601826	-3.140717
H	1.963225	-0.908812	-4.490705
H	3.273726	0.009352	-3.748505
H	-4.277678	-1.676764	-2.569331
H	-5.968663	1.925381	-1.001227
H	-6.154960	-0.070978	-2.449393

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	1.910892
P2	O4	1.587266
P2	O3	1.641720
P2	O5	1.585716
O3	C10	1.334329
O4	C11	1.432398
O5	C12	1.433568
N6	C13	1.342651
N6	N7	1.342141
N6	C9	1.406589
N7	C10	1.306429
N8	C10	1.341877
N8	C13	1.307340
C9	C14	1.388626
C9	C15	1.388067
C11	H22	1.089231
C11	C18	1.511682
C11	H21	1.092524
C12	H24	1.089408
C12	C19	1.510556
C12	H23	1.090634
C13	H25	1.078562
C14	H26	1.081383
C14	C16	1.384547
C15	H27	1.082242
C15	C17	1.385662
C16	C20	1.387602
C16	H34	1.081640
C17	H35	1.081590
C17	C20	1.386202
C18	H30	1.090395
C18	H29	1.089531
C18	H28	1.089094
C19	H33	1.089532
C19	H31	1.089826
C19	H32	1.090535
C20	H36	1.081452

Total SCF energy

	Value	Units
Total Energy	-1596.57819782	Eh
Nuclear Repulsion	1917.83775482	Eh
Electronic Energy	-3514.41595263	Eh
One Electron Energy	-6002.68042806	Eh
Two Electron Energy	2488.26447543	Eh
Potential Energy	-3188.14625341	Eh
Kinetic Energy	1591.56805559	Eh
Virial Ratio	2.00314793
Dispersion correction	-0.015991465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.27920	-3.36971	-1.09051
y	-2.33365	2.68186	0.34821
z	-7.06174	6.40974	-0.65200
μ [Debye]			3.34859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57819782	Eh
Final Single Point Energy	-1596.59418928
Nuclear Repulsion	1917.83775482	Eh
Dispersion correction	-0.015991465	Eh

Report data

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