Triazophos_CONF53_gas

Title:	Triazophos_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390125
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_CONF53_gas
S	2.499589	-1.615208	-1.253339
P	2.285368	-0.543502	0.312330
O	0.769991	-0.388468	0.903074
O	2.889234	-1.070870	1.682833
O	2.848720	0.943019	0.234822
N	-2.141790	0.514908	-0.467780
N	-1.466447	-0.170790	0.469027
N	-0.048349	0.914674	-0.888528
C	-3.549630	0.530965	-0.485538
C	-0.227726	0.103521	0.169590
C	4.192015	-1.667944	1.717773
C	3.077344	1.655653	-0.988958
C	-1.276778	1.156852	-1.266645
C	-4.226524	0.814297	-1.664405
C	-4.250058	0.265569	0.683410
C	-5.611127	0.860160	-1.662443
C	-5.634168	0.300390	0.666806
C	4.081451	-3.168926	1.839285
C	2.739872	3.109024	-0.765371
C	-6.320659	0.603958	-0.499652
H	4.770296	-1.400598	0.829229
H	4.696372	-1.233997	2.581262
H	4.128062	1.529622	-1.258265
H	2.472063	1.237292	-1.792404
H	-1.573160	1.797632	-2.081193
H	-3.688479	0.976408	-2.589005
H	-3.711194	0.030480	1.589952
H	3.502825	-3.452244	2.717763
H	3.606684	-3.594892	0.956391
H	5.076414	-3.605105	1.935075
H	3.330606	3.542057	0.041328
H	2.947754	3.675003	-1.673838
H	1.683910	3.225940	-0.527002
H	-6.135429	1.081831	-2.582060
H	-6.178456	0.091146	1.577784
H	-7.401656	0.632901	-0.504641

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	1.909388
P2	O4	1.587781
P2	O5	1.591577
P2	O3	1.633824
O3	C10	1.332476
O4	C11	1.433512
O5	C12	1.434487
N6	N7	1.343085
N6	C9	1.408044
N6	C13	1.341090
N7	C10	1.303587
N8	C13	1.307922
N8	C10	1.345273
C9	C15	1.388335
C9	C14	1.388593
C11	C18	1.509946
C11	H21	1.093340
C11	H22	1.090091
C12	C19	1.508697
C12	H23	1.091979
C12	H24	1.089457
C13	H25	1.077928
C14	C16	1.385364
C14	H26	1.081969
C15	C17	1.384647
C15	H27	1.080490
C16	C20	1.386058
C16	H34	1.081539
C17	C20	1.387100
C17	H35	1.081625
C18	H28	1.089404
C18	H30	1.090587
C18	H29	1.089198
C19	H33	1.088827
C19	H31	1.089609
C19	H32	1.090348
C20	H36	1.081396

Total SCF energy

	Value	Units
Total Energy	-1596.57771876	Eh
Nuclear Repulsion	1872.47414991	Eh
Electronic Energy	-3469.05186867	Eh
One Electron Energy	-5912.00177330	Eh
Two Electron Energy	2442.94990463	Eh
Potential Energy	-3188.14765887	Eh
Kinetic Energy	1591.56994011	Eh
Virial Ratio	2.00314644
Dispersion correction	-0.015066527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.69998	-5.45476	-0.75478
y	4.77875	-3.73293	1.04582
z	0.22287	-0.54503	-0.32216
μ [Debye]			3.37899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57771876	Eh
Final Single Point Energy	-1596.59278529
Nuclear Repulsion	1872.47414991	Eh
Dispersion correction	-0.015066527	Eh

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