Triazophos_CONF105_water

Title:	Triazophos_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390025
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_CONF105_water
S	3.782647	-0.517544	-1.414877
P	2.154789	-0.316975	-0.432621
O	1.093454	0.635130	-1.226817
O	1.269809	-1.611951	-0.183942
O	2.241014	0.322584	1.024356
N	-2.080058	0.891355	-0.165158
N	-1.114067	0.150807	-0.721613
N	-0.333511	2.189910	-0.198185
C	-3.374117	0.363933	0.057345
C	-0.109313	0.975378	-0.701786
C	1.856474	-2.903842	0.098967
C	3.300409	1.223996	1.420557
C	-1.595047	2.099597	0.141147
C	-3.584244	-1.002264	-0.076834
C	-4.419213	1.208040	0.413901
C	-4.848485	-1.522463	0.156413
C	-5.673654	0.670773	0.657427
C	2.470683	-2.977164	1.474142
C	3.217314	2.571476	0.748479
C	-5.895692	-0.693326	0.530509
H	1.028634	-3.603396	0.003283
H	2.588406	-3.138026	-0.675885
H	3.184963	1.319505	2.498271
H	4.261091	0.745351	1.224345
H	-2.172517	2.877597	0.613074
H	-2.774386	-1.660378	-0.356031
H	-4.277721	2.276862	0.500563
H	2.781268	-4.005680	1.660060
H	3.355781	-2.347268	1.568100
H	1.756163	-2.699045	2.248323
H	4.001227	3.209377	1.157571
H	3.376532	2.506820	-0.328119
H	2.261485	3.058926	0.933683
H	-5.007302	-2.587103	0.049235
H	-6.482404	1.330141	0.942365
H	-6.877820	-1.105448	0.718983

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	1.911799
P2	O3	1.632079
P2	O5	1.593503
P2	O4	1.588079
O3	C10	1.355756
O4	C11	1.446788
O5	C12	1.446318
N6	C13	1.337500
N6	N7	1.338354
N6	C9	1.415016
N7	C10	1.299939
N8	C10	1.333779
N8	C13	1.309494
C9	C14	1.388759
C9	C15	1.389919
C11	C18	1.507891
C11	H22	1.091312
C11	H21	1.088049
C12	H24	1.091105
C12	H23	1.088080
C12	C19	1.508077
C13	H25	1.077715
C14	H26	1.080248
C14	C16	1.386837
C15	C17	1.386212
C15	H27	1.081624
C16	H34	1.081743
C16	C20	1.387104
C17	H35	1.081680
C17	C20	1.387867
C18	H28	1.090355
C18	H30	1.089608
C18	H29	1.090411
C19	H31	1.090318
C19	H32	1.090227
C19	H33	1.088815
C20	H36	1.081639

Solvation input


CPCM Dielectric	-0.03263007Eh
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	-1596.59181032	Eh
Nuclear Repulsion	1905.07878444	Eh
Electronic Energy	-3501.67059476	Eh
One Electron Energy	-5978.30379727	Eh
Two Electron Energy	2476.63320251	Eh
Potential Energy	-3188.14050830	Eh
Kinetic Energy	1591.54869797	Eh
Virial Ratio	2.00316868
Dispersion correction	-0.015877548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55766	-1.54855	-2.10621
y	-3.49194	3.39966	-0.09228
z	12.75444	-10.48353	2.27090
μ [Debye]			7.87615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59181032	Eh
Final Single Point Energy	-1596.60768787
CPCM Dielectric	-0.03263007	Eh
Nuclear Repulsion	1905.07878444	Eh
Dispersion correction	-0.015877548	Eh

Report data

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