Triazophos_CONF32_gas

Title:	Triazophos_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390131
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_CONF32_gas
S	2.540876	-0.903750	-1.556277
P	2.295354	0.024619	0.097855
O	0.879097	0.814463	0.287319
O	2.455589	-0.830455	1.429599
O	3.193055	1.302574	0.388886
N	-2.315846	-0.150005	0.065117
N	-1.391223	0.821097	-0.017068
N	-0.432375	-1.139230	0.504179
C	-3.683954	0.119718	-0.130028
C	-0.291396	0.174051	0.252865
C	2.430147	-2.264049	1.462873
C	4.547438	1.373536	-0.074644
C	-1.722549	-1.310785	0.379695
C	-4.538851	-0.896787	-0.536576
C	-4.168072	1.402294	0.088570
C	-5.889279	-0.631873	-0.695498
C	-5.518001	1.656109	-0.088867
C	3.835930	-2.816522	1.466932
C	4.636164	2.183713	-1.345384
C	-6.384854	0.643749	-0.473531
H	1.896645	-2.524744	2.376105
H	1.857177	-2.652942	0.621713
H	5.110156	1.839696	0.733884
H	4.958968	0.372846	-0.230544
H	-2.255240	-2.235540	0.531876
H	-4.159929	-1.886455	-0.755074
H	-3.490443	2.188211	0.389726
H	4.421248	-2.414564	2.293582
H	3.805207	-3.901312	1.573934
H	4.346419	-2.589564	0.531030
H	4.101917	1.693133	-2.157841
H	4.221180	3.181302	-1.206414
H	5.680133	2.289928	-1.641408
H	-6.551723	-1.426182	-1.012068
H	-5.894496	2.656027	0.079862
H	-7.438175	0.848960	-0.607507

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	1.912669
P2	O5	1.588627
P2	O4	1.590713
P2	O3	1.632646
O3	C10	1.334679
O4	C11	1.434206
O5	C12	1.433265
N6	C9	1.408031
N6	C13	1.341034
N6	N7	1.343399
N7	C10	1.304282
N8	C10	1.344523
N8	C13	1.307469
C9	C14	1.389033
C9	C15	1.388221
C11	H22	1.089533
C11	C18	1.510453
C11	H21	1.089302
C12	H24	1.093180
C12	H23	1.089805
C12	C19	1.509649
C13	H25	1.078003
C14	H26	1.082019
C14	C16	1.385313
C15	H27	1.080528
C15	C17	1.384996
C16	H34	1.081654
C16	C20	1.386389
C17	H35	1.081690
C17	C20	1.387182
C18	H29	1.090487
C18	H28	1.089733
C18	H30	1.089964
C19	H33	1.090313
C19	H32	1.089361
C19	H31	1.089117
C20	H36	1.081456

Total SCF energy

	Value	Units
Total Energy	-1596.57747655	Eh
Nuclear Repulsion	1871.05953457	Eh
Electronic Energy	-3467.63701112	Eh
One Electron Energy	-5909.21285791	Eh
Two Electron Energy	2441.57584678	Eh
Potential Energy	-3188.14017273	Eh
Kinetic Energy	1591.56269617	Eh
Virial Ratio	2.00315085
Dispersion correction	-0.015070684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.51610	-8.42828	-0.91218
y	-3.21138	2.61752	-0.59386
z	1.42876	-0.86966	0.55910
μ [Debye]			3.11029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57747655	Eh
Final Single Point Energy	-1596.59254724
Nuclear Repulsion	1871.05953457	Eh
Dispersion correction	-0.015070684	Eh

Report data

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