A19

Title:	A19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484513
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H10N3O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

31
A19
C	-0.246461	-2.433533	0.038875
C	1.141783	-2.369615	0.073908
C	1.757786	-1.169688	0.427460
C	0.993965	-0.062650	0.770145
C	-0.391933	-0.144512	0.735417
C	-1.024263	-1.327898	0.362327
H	2.840734	-1.127954	0.442867
H	-1.008484	0.706598	1.001843
C	1.654713	1.258930	1.156079
H	1.220146	1.659411	2.069498
H	2.723353	1.094704	1.320406
H	2.028085	1.840545	-0.906742
C	0.692306	3.271248	-0.127830
C	0.636728	3.924990	-1.397864
C	-0.073996	3.793779	0.959761
C	-0.147060	5.037813	-1.571144
H	1.220580	3.525620	-2.220348
C	-0.852320	4.904209	0.772830
H	-0.038060	3.316388	1.930718
C	-0.887295	5.520206	-0.488058
H	-0.196218	5.537478	-2.530385
H	-1.438243	5.310869	1.587593
H	-1.508711	6.399554	-0.624508
C	1.487705	2.150504	-0.013096
N	-0.908343	-3.694773	-0.354868
O	-0.558647	-4.687969	0.237153
O	-1.735986	-3.606447	-1.232537
C	-2.464061	-1.356427	0.349313
N	-3.609856	-1.291315	0.380191
C	1.973830	-3.490058	-0.281093
N	2.699845	-4.328529	-0.577255

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N25	1.477785
C1	C6	1.389973
C1	C2	1.390156
C2	C3	1.394376
C2	C30	1.440042
C3	C4	1.387944
C3	H7	1.083861
C4	C9	1.527124
C4	C5	1.388748
C5	H8	1.084208
C5	C6	1.392638
C6	C28	1.440139
C9	H10	1.087919
C9	C24	1.479786
C9	H11	1.093602
H12	C24	1.089352
C13	C15	1.429375
C13	C24	1.379090
C13	C14	1.429494
C14	H17	1.084832
C14	C16	1.372124
C15	H19	1.082567
C15	C18	1.368863
C16	C20	1.397758
C16	H21	1.082693
C18	C20	1.403750
C18	H22	1.082828
C20	H23	1.085371
N25	O26	1.207979
N25	O27	1.209586
C28	N29	1.148059
C30	N31	1.147974

Total SCF energy

	Value	Units
Total Energy	-930.55966317810964	Eh
Nuclear Repulsion	1435.35082094216614	Eh
Electronic Energy	-2365.91047568510567	Eh
One Electron Energy	-4089.51399572583387	Eh
Two Electron Energy	1723.60352004072797	Eh
Potential Energy	-1857.34572015287699	Eh
Kinetic Energy	926.78605697476735	Eh
Virial Ratio	2.00407171231693

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	5.616383582	-3.679415497	1.936968085
y	27.174659779	-19.065777298	8.108882481
z	1.936914463	-1.487082129	0.449832334
μ [Debye]			21.221832049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-930.55966318	Eh
Dispersion correction	-0.08003272	Eh
Final Single Point Energy	-930.64021165	Eh
Nuclear Repulsion	1435.35082094	Eh
Zero point vibrational energy	0.228473	Eh


Total enthalpy	-930.39297614	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0273577	Eh
Rotational entropy	0.01637596	Eh
Translational entropy	0.02031049	Eh
Final entropy	0.06404415	Eh
Final Gibbs free energy	-930.45702029	Eh

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