Triazophos_CONF30_gas

Title:	Triazophos_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390133
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_CONF30_gas
S	1.492034	-1.972721	1.165811
P	2.015695	-0.219720	0.613995
O	1.168711	1.032635	1.235897
O	3.433328	0.320814	1.082605
O	2.015179	0.074209	-0.952245
N	-2.055971	1.031735	0.280596
N	-0.809380	0.565359	0.099116
N	-0.849835	2.031880	1.795629
C	-3.116058	0.619565	-0.547166
C	-0.139380	1.189482	1.029898
C	4.477607	-0.548623	1.531842
C	1.360805	-0.765500	-1.912265
C	-2.050144	1.914107	1.293943
C	-2.836545	0.014602	-1.765541
C	-4.432717	0.815305	-0.148240
C	-3.879755	-0.383757	-2.584092
C	-5.466021	0.424196	-0.983477
C	5.173109	-1.252089	0.388599
C	2.335155	-1.742534	-2.527967
C	-5.197048	-0.177401	-2.203113
H	5.167689	0.101365	2.068108
H	4.073500	-1.273442	2.242027
H	0.525640	-1.291991	-1.448811
H	0.954966	-0.085708	-2.661973
H	-2.923004	2.454581	1.622644
H	-1.810347	-0.141158	-2.064182
H	-4.665656	1.250031	0.814603
H	6.029293	-1.808542	0.770925
H	4.510220	-1.965504	-0.100491
H	5.534824	-0.543231	-0.355285
H	2.694316	-2.453878	-1.784865
H	1.838195	-2.309103	-3.316137
H	3.190450	-1.231480	-2.969090
H	-3.657168	-0.857750	-3.530643
H	-6.488668	0.580844	-0.668041
H	-6.007526	-0.488059	-2.847944

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	1.910951
P2	O4	1.587909
P2	O5	1.593582
P2	O3	1.634790
O3	C10	1.333469
O4	C11	1.431172
O5	C12	1.433511
N6	C9	1.406719
N6	C13	1.343684
N6	N7	1.343291
N7	C10	1.305674
N8	C10	1.341911
N8	C13	1.306255
C9	C15	1.389621
C9	C14	1.388721
C11	H21	1.089164
C11	C18	1.511817
C11	H22	1.092258
C12	H24	1.090360
C12	C19	1.510974
C12	H23	1.090634
C13	H25	1.077980
C14	H26	1.080060
C14	C16	1.384559
C15	H27	1.081810
C15	C17	1.385029
C16	H34	1.081745
C16	C20	1.386719
C17	H35	1.081594
C17	C20	1.386282
C18	H28	1.090350
C18	H29	1.089767
C18	H30	1.089349
C19	H33	1.089631
C19	H31	1.089591
C19	H32	1.090496
C20	H36	1.081291

Total SCF energy

	Value	Units
Total Energy	-1596.57616626	Eh
Nuclear Repulsion	1915.27952561	Eh
Electronic Energy	-3511.85569186	Eh
One Electron Energy	-5997.32351635	Eh
Two Electron Energy	2485.46782449	Eh
Potential Energy	-3188.13527567	Eh
Kinetic Energy	1591.55910941	Eh
Virial Ratio	2.00315229
Dispersion correction	-0.016486212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.29629	-7.12456	-0.82826
y	-8.91004	8.77590	-0.13414
z	-13.59054	12.37667	-1.21387
μ [Debye]			3.75076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57616626	Eh
Final Single Point Energy	-1596.59265247
Nuclear Repulsion	1915.27952561	Eh
Dispersion correction	-0.016486212	Eh

Report data

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