Triazophos_CONF63_gas

Title:	Triazophos_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390116
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_CONF63_gas
S	2.371427	-0.936412	-1.836192
P	2.439090	-0.125418	-0.110071
O	1.054167	0.641395	0.335929
O	2.813550	-1.023216	1.139087
O	3.448218	1.076353	0.131182
N	-2.159175	-0.233154	0.043461
N	-1.209442	0.713988	-0.009870
N	-0.309378	-1.277680	0.498582
C	-3.515644	0.083753	-0.158006
C	-0.131078	0.035624	0.267000
C	2.743577	-2.457608	1.136774
C	3.572044	2.148935	-0.809729
C	-1.601223	-1.414318	0.349006
C	-4.388418	-0.879062	-0.646462
C	-3.966958	1.363066	0.136648
C	-5.727417	-0.563824	-0.812844
C	-5.304646	1.668187	-0.048335
C	2.241750	-2.914896	2.483547
C	4.890760	2.841875	-0.567109
C	-6.190753	0.708437	-0.515651
H	2.084992	-2.804831	0.340568
H	3.746581	-2.838223	0.935312
H	3.522024	1.754711	-1.828134
H	2.736726	2.839925	-0.674162
H	-2.162271	-2.326138	0.476461
H	-4.029522	-1.861681	-0.923480
H	-3.272383	2.106171	0.501361
H	2.881307	-2.564228	3.292966
H	1.227642	-2.558155	2.655990
H	2.229732	-4.004817	2.514495
H	4.995998	3.676948	-1.259545
H	4.954589	3.235850	0.446578
H	5.728028	2.163720	-0.727448
H	-6.405762	-1.314641	-1.194630
H	-5.656030	2.665401	0.179867
H	-7.234740	0.953142	-0.655585

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	1.908346
P2	O5	1.587701
P2	O4	1.583243
P2	O3	1.644667
O3	C10	1.332860
O4	C11	1.436100
O5	C12	1.432159
N6	C9	1.407490
N6	C13	1.341572
N6	N7	1.342354
N7	C10	1.303727
N8	C10	1.345432
N8	C13	1.307634
C9	C15	1.388217
C9	C14	1.388285
C11	H22	1.091546
C11	H21	1.090065
C11	C18	1.508224
C12	H24	1.092521
C12	H23	1.093190
C12	C19	1.509318
C13	H25	1.078163
C14	H26	1.082167
C14	C16	1.385632
C15	H27	1.080581
C15	C17	1.384459
C16	H34	1.081498
C16	C20	1.386237
C17	C20	1.387332
C17	H35	1.081657
C18	H29	1.088768
C18	H28	1.089569
C18	H30	1.090427
C19	H32	1.089427
C19	H31	1.089903
C19	H33	1.089321
C20	H36	1.081375

Total SCF energy

	Value	Units
Total Energy	-1596.57968746	Eh
Nuclear Repulsion	1869.32916328	Eh
Electronic Energy	-3465.90885074	Eh
One Electron Energy	-5905.75149832	Eh
Two Electron Energy	2439.84264758	Eh
Potential Energy	-3188.14711458	Eh
Kinetic Energy	1591.56742712	Eh
Virial Ratio	2.00314926
Dispersion correction	-0.014705633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.23453	-3.55583	-1.32130
y	0.55939	-0.71022	-0.15083
z	4.69412	-4.27340	0.42071
μ [Debye]			3.54540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57968746	Eh
Final Single Point Energy	-1596.59439309
Nuclear Repulsion	1869.32916328	Eh
Dispersion correction	-0.014705633	Eh

Report data

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