Triazophos_CONF57_gas

Title:	Triazophos_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390121
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_CONF57_gas
S	2.531740	-0.774743	-1.543270
P	2.314723	0.110011	0.138477
O	0.860721	0.800756	0.406924
O	2.514970	-0.723165	1.471754
O	3.224469	1.386553	0.410497
N	-2.308523	-0.203337	0.054221
N	-1.397721	0.783428	0.054139
N	-0.414977	-1.192387	0.459055
C	-3.677101	0.067401	-0.134289
C	-0.293009	0.136067	0.300326
C	3.248815	-1.955109	1.513897
C	3.723761	2.211800	-0.650105
C	-1.699091	-1.374191	0.299670
C	-4.535603	-0.941018	-0.553389
C	-4.159326	1.347487	0.104938
C	-5.885634	-0.670350	-0.705473
C	-5.509039	1.606671	-0.065278
C	2.327161	-3.145316	1.399791
C	5.154914	1.850512	-0.970135
C	-6.378961	0.602453	-0.463437
H	4.001560	-1.976287	0.722390
H	3.770492	-1.946815	2.470843
H	3.097967	2.118795	-1.540633
H	3.643122	3.237801	-0.290801
H	-2.216942	-2.316346	0.377499
H	-4.161762	-1.929700	-0.784244
H	-3.479559	2.127046	0.417275
H	2.907364	-4.062164	1.511804
H	1.560990	-3.127405	2.173433
H	1.832586	-3.164928	0.430698
H	5.219623	0.837805	-1.366611
H	5.548605	2.533252	-1.724088
H	5.788736	1.923286	-0.086502
H	-6.550530	-1.459018	-1.030695
H	-5.882040	2.605009	0.120053
H	-7.432321	0.811269	-0.590924

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	1.912631
P2	O5	1.590972
P2	O4	1.584900
P2	O3	1.631966
O3	C10	1.335765
O4	C11	1.434570
O5	C12	1.433597
N6	C9	1.407779
N6	C13	1.342591
N6	N7	1.342857
N7	C10	1.303868
N8	C10	1.343451
N8	C13	1.306677
C9	C14	1.389093
C9	C15	1.388665
C11	H22	1.089936
C11	H21	1.092500
C11	C18	1.509655
C12	H24	1.090083
C12	H23	1.092386
C12	C19	1.510347
C13	H25	1.077907
C14	H26	1.081916
C14	C16	1.385271
C15	H27	1.080440
C15	C17	1.384874
C16	H34	1.081598
C16	C20	1.386355
C17	C20	1.386993
C17	H35	1.081738
C18	H29	1.088972
C18	H30	1.088178
C18	H28	1.090776
C19	H31	1.089475
C19	H32	1.090675
C19	H33	1.089878
C20	H36	1.081399

Total SCF energy

	Value	Units
Total Energy	-1596.57698585	Eh
Nuclear Repulsion	1873.70347542	Eh
Electronic Energy	-3470.28046127	Eh
One Electron Energy	-5914.59102847	Eh
Two Electron Energy	2444.31056719	Eh
Potential Energy	-3188.14041305	Eh
Kinetic Energy	1591.56342719	Eh
Virial Ratio	2.00315008
Dispersion correction	-0.015073760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.28684	-6.17395	-0.88711
y	-2.99908	2.71532	-0.28376
z	0.66683	-0.38111	0.28572
μ [Debye]			2.47629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57698585	Eh
Final Single Point Energy	-1596.59205961
Nuclear Repulsion	1873.70347542	Eh
Dispersion correction	-0.015073760	Eh

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