Triazophos_CONF96_gas

Title:	Triazophos_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390107
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_CONF96_gas
S	4.033597	-0.705818	-0.456830
P	2.366269	-0.056354	0.197708
O	1.164015	-1.124330	-0.128027
O	2.213130	0.235279	1.752764
O	1.813917	1.327062	-0.357467
N	-2.082783	-0.321429	0.174556
N	-0.951380	-0.285938	-0.541404
N	-0.608483	-1.341512	1.406713
C	-3.280943	0.224531	-0.323990
C	-0.105901	-0.901275	0.240624
C	2.963275	-0.496238	2.734423
C	2.128200	1.797026	-1.675505
C	-1.856739	-0.963800	1.333277
C	-3.449874	0.365901	-1.694764
C	-4.282159	0.617131	0.554349
C	-4.633990	0.893682	-2.181203
C	-5.468082	1.128233	0.052882
C	2.534822	-1.940884	2.860936
C	1.445632	1.008161	-2.770076
C	-5.649024	1.270279	-1.314044
H	4.026772	-0.427007	2.493878
H	2.791120	0.043676	3.664407
H	1.795595	2.834083	-1.680637
H	3.212398	1.786855	-1.810559
H	-2.620186	-1.153619	2.070547
H	-2.659189	0.066353	-2.367436
H	-4.139248	0.551055	1.624811
H	1.462616	-2.027545	3.027470
H	2.793047	-2.516042	1.971921
H	3.056344	-2.392385	3.705832
H	1.830039	-0.009727	-2.833526
H	0.369150	0.962765	-2.614891
H	1.637664	1.491950	-3.728479
H	-4.763363	1.006077	-3.249199
H	-6.246573	1.432232	0.739321
H	-6.572712	1.678456	-1.700794

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	1.905310
P2	O3	1.640759
P2	O4	1.589560
P2	O5	1.589702
O3	C10	1.341023
O4	C11	1.435789
O5	C12	1.434177
N6	C13	1.344013
N6	N7	1.339377
N6	C9	1.407909
N7	C10	1.305773
N8	C10	1.343935
N8	C13	1.306217
C9	C14	1.388360
C9	C15	1.388542
C11	C18	1.512144
C11	H21	1.092557
C11	H22	1.089043
C12	H23	1.089100
C12	H24	1.092625
C12	C19	1.512049
C13	H25	1.078170
C14	H26	1.080463
C14	C16	1.384668
C15	H27	1.081979
C15	C17	1.385319
C16	C20	1.387114
C16	H34	1.081659
C17	C20	1.386147
C17	H35	1.081509
C18	H30	1.090728
C18	H28	1.088517
C18	H29	1.089878
C19	H31	1.089904
C19	H33	1.090626
C19	H32	1.088557
C20	H36	1.081380

Total SCF energy

	Value	Units
Total Energy	-1596.57635736	Eh
Nuclear Repulsion	1918.34067971	Eh
Electronic Energy	-3514.91703707	Eh
One Electron Energy	-6003.64763231	Eh
Two Electron Energy	2488.73059524	Eh
Potential Energy	-3188.13963958	Eh
Kinetic Energy	1591.56328222	Eh
Virial Ratio	2.00314978
Dispersion correction	-0.016595927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.70382	3.66741	-2.03642
y	3.42485	-2.69740	0.72745
z	-0.75690	1.01494	0.25805
μ [Debye]			5.53549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57635736	Eh
Final Single Point Energy	-1596.59295329
Nuclear Repulsion	1918.34067971	Eh
Dispersion correction	-0.016595927	Eh

Report data

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