Triazophos_CONF13_water

Title:	Triazophos_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390017
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_CONF13_water
S	1.869137	-0.493015	-1.865341
P	2.036308	0.077217	-0.044937
O	1.174788	1.404678	0.369613
O	1.595434	-0.924989	1.103032
O	3.461093	0.573036	0.447714
N	-2.145305	0.980031	0.152899
N	-0.926691	0.421166	0.154329
N	-0.771519	2.652587	0.385249
C	-3.310902	0.198296	-0.003022
C	-0.167234	1.466770	0.295615
C	1.507950	-2.353390	0.914476
C	4.517532	0.978693	-0.453586
C	-2.030174	2.302577	0.289663
C	-4.511374	0.633626	0.542629
C	-3.238423	-1.001610	-0.698309
C	-5.653378	-0.132674	0.366767
C	-4.385108	-1.765238	-0.851252
C	2.864666	-3.008506	0.907415
C	5.472943	-0.159367	-0.700139
C	-5.595347	-1.333734	-0.326220
H	0.906483	-2.704357	1.750640
H	0.960317	-2.562446	-0.005578
H	4.093726	1.346207	-1.388719
H	5.012736	1.812921	0.039900
H	-2.873979	2.973722	0.296928
H	-4.561360	1.551541	1.113325
H	-2.301510	-1.336798	-1.120808
H	3.416955	-2.797289	1.822694
H	2.733971	-4.088651	0.836837
H	3.466720	-2.693361	0.054397
H	4.984071	-0.989378	-1.209788
H	6.286530	0.190336	-1.336194
H	5.908393	-0.525544	0.229221
H	-6.588456	0.207199	0.790936
H	-4.328999	-2.700870	-1.391111
H	-6.487375	-1.932113	-0.452612

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	1.914936
P2	O5	1.586995
P2	O3	1.635916
P2	O4	1.586386
O3	C10	1.345494
O4	C11	1.443446
O5	C12	1.446708
N6	N7	1.340654
N6	C13	1.334574
N6	C9	1.412104
N7	C10	1.300009
N8	C10	1.333925
N8	C13	1.309907
C9	C15	1.388687
C9	C14	1.388661
C11	H22	1.090920
C11	C18	1.506620
C11	H21	1.088168
C12	C19	1.506247
C12	H23	1.090482
C12	H24	1.088435
C13	H25	1.078191
C14	H26	1.082017
C14	C16	1.386476
C15	H27	1.081047
C15	C17	1.386148
C16	H34	1.081575
C16	C20	1.387856
C17	H35	1.081667
C17	C20	1.387996
C18	H28	1.089666
C18	H30	1.090608
C18	H29	1.090310
C19	H32	1.090313
C19	H31	1.089796
C19	H33	1.089684
C20	H36	1.081548

Solvation input


CPCM Dielectric	-0.03167913Eh
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	-1596.59401231	Eh
Nuclear Repulsion	1901.18733189	Eh
Electronic Energy	-3497.78134420	Eh
One Electron Energy	-5970.62079191	Eh
Two Electron Energy	2472.83944770	Eh
Potential Energy	-3188.17983557	Eh
Kinetic Energy	1591.58582326	Eh
Virial Ratio	2.00314667
Dispersion correction	-0.015735106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.93995	-9.12251	-1.18255
y	-13.19088	12.20475	-0.98612
z	0.93718	-0.54600	0.39118
μ [Debye]			4.03810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59401231	Eh
Final Single Point Energy	-1596.60974742
CPCM Dielectric	-0.03167913	Eh
Nuclear Repulsion	1901.18733189	Eh
Dispersion correction	-0.015735106	Eh

Report data

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