Triazophos_CONF11_gas

Title:	Triazophos_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390150
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_CONF11_gas
S	1.265103	-1.971099	1.190065
P	1.971122	-0.280586	0.644942
O	1.182231	1.047579	1.176949
O	3.388987	0.155391	1.211001
O	2.136814	-0.030060	-0.917837
N	-2.020257	1.111512	0.163147
N	-0.782924	0.613292	0.012313
N	-0.824167	2.100903	1.691568
C	-3.096324	0.646404	-0.614237
C	-0.118276	1.235631	0.948989
C	4.363120	-0.810142	1.621159
C	1.414668	-0.723209	-1.942162
C	-2.019820	1.995022	1.174415
C	-4.169343	1.485333	-0.883926
C	-3.077450	-0.656106	-1.095197
C	-5.242192	1.005905	-1.618201
C	-4.149439	-1.116460	-1.841183
C	4.970958	-1.560285	0.456985
C	2.396285	-1.275720	-2.947973
C	-5.236155	-0.293560	-2.100911
H	5.119842	-0.230473	2.147855
H	3.911561	-1.504986	2.332945
H	0.815431	-1.523469	-1.503773
H	0.730550	-0.008535	-2.399377
H	-2.903354	2.512976	1.512187
H	-4.164682	2.513544	-0.546397
H	-2.235405	-1.297529	-0.874617
H	4.241421	-2.215265	-0.019656
H	5.372798	-0.879049	-0.292011
H	5.787046	-2.187412	0.817093
H	3.042764	-2.028644	-2.497363
H	1.853628	-1.747828	-3.767437
H	3.022603	-0.490264	-3.369799
H	-6.078019	1.660250	-1.825916
H	-4.137181	-2.131507	-2.214740
H	-6.072316	-0.662042	-2.679377

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	1.911402
P2	O3	1.633831
P2	O5	1.591382
P2	O4	1.587715
O3	C10	1.333660
O4	C11	1.431579
O5	C12	1.432198
N6	C13	1.342853
N6	N7	1.342374
N6	C9	1.406617
N7	C10	1.306302
N8	C10	1.341045
N8	C13	1.306998
C9	C15	1.388600
C9	C14	1.388490
C11	H21	1.089061
C11	C18	1.512443
C11	H22	1.092407
C12	H23	1.091644
C12	C19	1.510131
C12	H24	1.089872
C13	H25	1.078424
C14	C16	1.385646
C14	H26	1.082204
C15	C17	1.384768
C15	H27	1.081258
C16	H34	1.081628
C16	C20	1.386238
C17	H35	1.081673
C17	C20	1.387651
C18	H29	1.089290
C18	H30	1.090397
C18	H28	1.090142
C19	H31	1.089899
C19	H32	1.090359
C19	H33	1.089565
C20	H36	1.081465

Total SCF energy

	Value	Units
Total Energy	-1596.57711778	Eh
Nuclear Repulsion	1913.93614933	Eh
Electronic Energy	-3510.51326711	Eh
One Electron Energy	-5994.72107155	Eh
Two Electron Energy	2484.20780443	Eh
Potential Energy	-3188.14540370	Eh
Kinetic Energy	1591.56828592	Eh
Virial Ratio	2.00314710
Dispersion correction	-0.016322058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.12974	-6.98444	-0.85470
y	-8.76164	8.59715	-0.16449
z	-14.20167	12.91630	-1.28537
μ [Debye]			3.94572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57711778	Eh
Final Single Point Energy	-1596.59343984
Nuclear Repulsion	1913.93614933	Eh
Dispersion correction	-0.016322058	Eh

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