Triazophos_CONF3_water

Title:	Triazophos_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390009
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_CONF3_water
S	1.989901	-0.773537	-1.919568
P	2.205988	-0.184763	-0.111639
O	1.426513	1.200504	0.285103
O	1.745927	-1.136168	1.066240
O	3.664802	0.230746	0.354923
N	-1.912648	0.936547	0.111656
N	-0.720078	0.324226	0.082631
N	-0.459580	2.540169	0.353664
C	-3.111011	0.204382	-0.034190
C	0.089955	1.330063	0.231957
C	1.430233	-2.539119	0.932942
C	4.662367	0.749416	-0.552752
C	-1.734702	2.250033	0.270637
C	-3.088973	-1.004881	-0.717408
C	-4.291440	0.692102	0.511032
C	-4.264841	-1.725661	-0.857074
C	-5.462541	-0.032325	0.348888
C	0.290221	-2.866546	1.861801
C	4.366971	2.159273	-0.998569
C	-5.454715	-1.242608	-0.330563
H	1.168043	-2.761378	-0.102351
H	2.325921	-3.106942	1.186632
H	5.592205	0.705264	0.010573
H	4.753476	0.076355	-1.406963
H	-2.545559	2.959926	0.304932
H	-2.167747	-1.379026	-1.141716
H	-4.305668	1.617318	1.071818
H	-0.619487	-2.335806	1.581026
H	0.086533	-3.935799	1.806860
H	0.531496	-2.627001	2.897399
H	4.241394	2.831957	-0.150483
H	5.208274	2.521001	-1.590421
H	3.477365	2.214501	-1.626737
H	-4.247503	-2.667944	-1.388052
H	-6.382002	0.348096	0.772901
H	-6.369958	-1.807541	-0.445395

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	1.913624
P2	O4	1.582475
P2	O5	1.586968
P2	O3	1.638277
O3	C10	1.343874
O4	C11	1.444196
O5	C12	1.445001
N6	C9	1.411882
N6	C13	1.334985
N6	N7	1.340896
N7	C10	1.300061
N8	C10	1.334600
N8	C13	1.310347
C9	C15	1.388723
C9	C14	1.389097
C11	H21	1.090859
C11	H22	1.090430
C11	C18	1.506524
C12	H24	1.091324
C12	C19	1.507882
C12	H23	1.088064
C13	H25	1.078245
C14	H26	1.081055
C14	C16	1.386252
C15	H27	1.081993
C15	C17	1.386565
C16	H34	1.081728
C16	C20	1.387932
C17	C20	1.387984
C17	H35	1.081626
C18	H30	1.089981
C18	H28	1.089995
C18	H29	1.089867
C19	H31	1.089735
C19	H33	1.090433
C19	H32	1.090379
C20	H36	1.081668

Solvation input


CPCM Dielectric	-0.03044637Eh
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	-1596.59398442	Eh
Nuclear Repulsion	1915.95537462	Eh
Electronic Energy	-3512.54935904	Eh
One Electron Energy	-6000.16119510	Eh
Two Electron Energy	2487.61183606	Eh
Potential Energy	-3188.17160720	Eh
Kinetic Energy	1591.57762278	Eh
Virial Ratio	2.00315182
Dispersion correction	-0.015932812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24161	-0.29756	-1.53917
y	-6.48583	5.83698	-0.64885
z	2.76685	-2.28811	0.47874
μ [Debye]			4.41661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59398442	Eh
Final Single Point Energy	-1596.60991723
CPCM Dielectric	-0.03044637	Eh
Nuclear Repulsion	1915.95537462	Eh
Dispersion correction	-0.015932812	Eh

Report data

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