/Bare_ion/piperidine-N-prot/DFT_OptFreq Furanylfentanyl

JOB |

Atomic coordinates [Å]

55
/Bare_ion/piperidine-N-prot/DFT_OptFreq Furanylfentanyl_Nprot
O	-1.127492	0.605239	-1.547528
O	1.154391	-1.982865	-2.370477
N	-1.292263	2.561131	0.150934
N	1.070673	0.482129	-0.910989
C	1.304418	1.926608	-0.652437
C	0.509383	2.905526	-1.538864
C	1.115217	2.301263	0.819403
C	-0.689680	3.533609	-0.813911
C	-0.342149	2.235867	1.269534
C	-2.641710	2.995191	0.627356
C	-3.293153	2.009107	1.595653
C	2.054110	-0.387327	-0.327198
C	-0.057326	-0.029438	-1.483402
C	-3.395662	0.600950	1.060367
C	1.664715	-1.264612	0.678614
C	3.381122	-0.330667	-0.734653
C	-0.024394	-1.354845	-2.081188
C	-4.191070	0.316951	-0.048572
C	-2.695943	-0.441468	1.665524
C	2.603818	-2.102079	1.266003
C	4.318716	-1.159206	-0.134971
C	-1.072365	-2.123133	-2.504166
C	3.932459	-2.047508	0.863334
C	-4.283096	-0.976908	-0.541521
C	-2.779962	-1.737770	1.171319
C	-0.510711	-3.292978	-3.073560
C	-3.575401	-2.007587	0.066025
C	0.839378	-3.151163	-2.967144
H	2.358011	2.062748	-0.882557
H	0.190772	2.425188	-2.457929
H	1.179989	3.716722	-1.819487
H	1.505435	3.311437	0.950602
H	1.709459	1.650916	1.458912
H	-1.466784	3.815261	-1.519758
H	-0.406308	4.420945	-0.249559
H	-0.527764	2.935534	2.082352
H	-0.603288	1.238454	1.608464
H	-3.251522	3.109630	-0.267068
H	-2.526165	3.975924	1.090160
H	-2.762760	2.007834	2.547454
H	-4.288299	2.406133	1.807027
H	0.627269	-1.299190	0.984589
H	3.674425	0.334015	-1.535575
H	-4.758045	1.107604	-0.524408
H	-2.103308	-0.246453	2.551248
H	2.298832	-2.790656	2.041730
H	5.349923	-1.121442	-0.457310
H	-2.109848	-1.861653	-2.407410
H	4.665226	-2.694958	1.324098
H	-4.916066	-1.182010	-1.394091
H	-2.240548	-2.537533	1.660273
H	-1.032167	-4.126993	-3.509132
H	-3.653157	-3.017514	-0.312111
H	1.669428	-3.767701	-3.262758
H	-1.390404	1.678625	-0.435571

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C13	1.245866
O2	C17	1.366613
O2	C28	1.349135
N3	C10	1.495458
N3	H55	1.064160
N3	C8	1.496578
N3	C9	1.503256
N4	C13	1.364456
N4	C5	1.485936
N4	C12	1.436633
C5	H29	1.086990
C5	C7	1.530515
C5	C6	1.541465
C6	H30	1.084859
C6	H31	1.089266
C6	C8	1.535512
C7	C9	1.526699
C7	H32	1.090841
C7	H33	1.088598
C8	H34	1.086940
C8	H35	1.089109
C9	H36	1.088421
C9	H37	1.085311
C10	H39	1.090585
C10	C11	1.527854
C10	H38	1.088559
C11	H41	1.092073
C11	H40	1.089607
C11	C14	1.509949
C12	C16	1.389313
C12	C15	1.390293
C13	C17	1.454351
C14	C18	1.393942
C14	C19	1.393721
C15	C20	1.388629
C15	H42	1.082179
C16	H43	1.081344
C16	C21	1.387508
C17	C22	1.366536
C18	C24	1.387638
C18	H44	1.083057
C19	H45	1.083399
C19	C25	1.389855
C20	C23	1.389391
C20	H46	1.081160
C21	C23	1.391002
C21	H47	1.081072
C22	C26	1.417110
C22	H48	1.074293
C23	H49	1.080945
C24	H50	1.081477
C24	C27	1.390052
C25	C27	1.388236
C25	H51	1.081510
C26	C28	1.361681
C26	H52	1.075742
C27	H53	1.081196
C28	H54	1.075402

Total SCF energy

	Value	Units
Total Energy	-1190.25455051906465	Eh
Nuclear Repulsion	2776.30357235575138	Eh
Electronic Energy	-3966.55812298382534	Eh
One Electron Energy	-7112.68741028825934	Eh
Two Electron Energy	3146.12928730443400	Eh
Potential Energy	-2375.30012602514489	Eh
Kinetic Energy	1185.04557550608024	Eh
Virial Ratio	2.00439559044871

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-4.609758449	4.721973560	0.112215112
y	15.042417087	-12.989887117	2.052529970
z	8.807455090	-8.294510525	0.512944565
μ [Debye]			5.385123833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.25455052	Eh
Dispersion correction	-0.13545519	Eh
Final Single Point Energy	-1190.39000504	Eh
Nuclear Repulsion	2776.30357236	Eh

JOB |

Atomic coordinates [Å]

55
/Bare_ion/piperidine-N-prot/DFT_OptFreq Furanylfentanyl_Nprot
O	-1.127492	0.605239	-1.547528
O	1.154391	-1.982865	-2.370477
N	-1.292263	2.561131	0.150934
N	1.070673	0.482129	-0.910989
C	1.304418	1.926608	-0.652437
C	0.509383	2.905526	-1.538864
C	1.115217	2.301263	0.819403
C	-0.689680	3.533609	-0.813911
C	-0.342149	2.235867	1.269534
C	-2.641710	2.995191	0.627356
C	-3.293153	2.009107	1.595653
C	2.054110	-0.387327	-0.327198
C	-0.057326	-0.029438	-1.483402
C	-3.395662	0.600950	1.060367
C	1.664715	-1.264612	0.678614
C	3.381122	-0.330667	-0.734653
C	-0.024394	-1.354845	-2.081188
C	-4.191070	0.316951	-0.048572
C	-2.695943	-0.441468	1.665524
C	2.603818	-2.102079	1.266003
C	4.318716	-1.159206	-0.134971
C	-1.072365	-2.123133	-2.504166
C	3.932459	-2.047508	0.863334
C	-4.283096	-0.976908	-0.541521
C	-2.779962	-1.737770	1.171319
C	-0.510711	-3.292978	-3.073560
C	-3.575401	-2.007587	0.066025
C	0.839378	-3.151163	-2.967144
H	2.358011	2.062748	-0.882557
H	0.190772	2.425188	-2.457929
H	1.179989	3.716722	-1.819487
H	1.505435	3.311437	0.950602
H	1.709459	1.650916	1.458912
H	-1.466784	3.815261	-1.519758
H	-0.406308	4.420945	-0.249559
H	-0.527764	2.935534	2.082352
H	-0.603288	1.238454	1.608464
H	-3.251522	3.109630	-0.267068
H	-2.526165	3.975924	1.090160
H	-2.762760	2.007834	2.547454
H	-4.288299	2.406133	1.807027
H	0.627269	-1.299190	0.984589
H	3.674425	0.334015	-1.535575
H	-4.758045	1.107604	-0.524408
H	-2.103308	-0.246453	2.551248
H	2.298832	-2.790656	2.041730
H	5.349923	-1.121442	-0.457310
H	-2.109848	-1.861653	-2.407410
H	4.665226	-2.694958	1.324098
H	-4.916066	-1.182010	-1.394091
H	-2.240548	-2.537533	1.660273
H	-1.032167	-4.126993	-3.509132
H	-3.653157	-3.017514	-0.312111
H	1.669428	-3.767701	-3.262758
H	-1.390404	1.678625	-0.435571

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C13	1.245866
O2	C17	1.366613
O2	C28	1.349135
N3	C10	1.495458
N3	H55	1.064160
N3	C8	1.496578
N3	C9	1.503256
N4	C13	1.364456
N4	C5	1.485936
N4	C12	1.436633
C5	H29	1.086990
C5	C7	1.530515
C5	C6	1.541465
C6	H30	1.084859
C6	H31	1.089266
C6	C8	1.535512
C7	C9	1.526699
C7	H32	1.090841
C7	H33	1.088598
C8	H34	1.086940
C8	H35	1.089109
C9	H36	1.088421
C9	H37	1.085311
C10	H39	1.090585
C10	C11	1.527854
C10	H38	1.088559
C11	H41	1.092073
C11	H40	1.089607
C11	C14	1.509949
C12	C16	1.389313
C12	C15	1.390293
C13	C17	1.454351
C14	C18	1.393942
C14	C19	1.393721
C15	C20	1.388629
C15	H42	1.082179
C16	H43	1.081344
C16	C21	1.387508
C17	C22	1.366536
C18	C24	1.387638
C18	H44	1.083057
C19	H45	1.083399
C19	C25	1.389855
C20	C23	1.389391
C20	H46	1.081160
C21	C23	1.391002
C21	H47	1.081072
C22	C26	1.417110
C22	H48	1.074293
C23	H49	1.080945
C24	H50	1.081477
C24	C27	1.390052
C25	C27	1.388236
C25	H51	1.081510
C26	C28	1.361681
C26	H52	1.075742
C27	H53	1.081196
C28	H54	1.075402

Total SCF energy

	Value	Units
Total Energy	-1190.25454984981707	Eh
Nuclear Repulsion	2776.30882189880049	Eh
Electronic Energy	-3966.56337185310713	Eh
One Electron Energy	-7112.69765607650334	Eh
Two Electron Energy	3146.13428422339621	Eh
Potential Energy	-2375.30014211902744	Eh
Kinetic Energy	1185.04559226921060	Eh
Virial Ratio	2.00439557567623

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-4.609758449	4.721976688	0.112218239
y	15.042417087	-12.989887155	2.052529932
z	8.807455090	-8.294508721	0.512946369
μ [Debye]			5.385125270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.25454985	Eh
Dispersion correction	-0.13545519	Eh
Final Single Point Energy	-1190.39000504	Eh
Nuclear Repulsion	2776.3088219	Eh
Zero point vibrational energy	0.47062078	Eh


Total enthalpy	-1189.89491976	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03672889	Eh
Rotational entropy	0.01677817	Eh
Translational entropy	0.02074506	Eh
Final entropy	0.07425213	Eh
Final Gibbs free energy	-1189.96917189	Eh

JOB |

Atomic coordinates [Å]

55
/Bare_ion/piperidine-N-prot/DFT_OptFreq Furanylfentanyl_Nprot
O	-1.127492	0.605239	-1.547528
O	1.154391	-1.982865	-2.370477
N	-1.292263	2.561131	0.150934
N	1.070673	0.482129	-0.910989
C	1.304418	1.926608	-0.652437
C	0.509383	2.905526	-1.538864
C	1.115217	2.301263	0.819403
C	-0.689680	3.533609	-0.813911
C	-0.342149	2.235867	1.269534
C	-2.641710	2.995191	0.627356
C	-3.293153	2.009107	1.595653
C	2.054110	-0.387327	-0.327198
C	-0.057326	-0.029438	-1.483402
C	-3.395662	0.600950	1.060367
C	1.664715	-1.264612	0.678614
C	3.381122	-0.330667	-0.734653
C	-0.024394	-1.354845	-2.081188
C	-4.191070	0.316951	-0.048572
C	-2.695943	-0.441468	1.665524
C	2.603818	-2.102079	1.266003
C	4.318716	-1.159206	-0.134971
C	-1.072365	-2.123133	-2.504166
C	3.932459	-2.047508	0.863334
C	-4.283096	-0.976908	-0.541521
C	-2.779962	-1.737770	1.171319
C	-0.510711	-3.292978	-3.073560
C	-3.575401	-2.007587	0.066025
C	0.839378	-3.151163	-2.967144
H	2.358011	2.062748	-0.882557
H	0.190772	2.425188	-2.457929
H	1.179989	3.716722	-1.819487
H	1.505435	3.311437	0.950602
H	1.709459	1.650916	1.458912
H	-1.466784	3.815261	-1.519758
H	-0.406308	4.420945	-0.249559
H	-0.527764	2.935534	2.082352
H	-0.603288	1.238454	1.608464
H	-3.251522	3.109630	-0.267068
H	-2.526165	3.975924	1.090160
H	-2.762760	2.007834	2.547454
H	-4.288299	2.406133	1.807027
H	0.627269	-1.299190	0.984589
H	3.674425	0.334015	-1.535575
H	-4.758045	1.107604	-0.524408
H	-2.103308	-0.246453	2.551248
H	2.298832	-2.790656	2.041730
H	5.349923	-1.121442	-0.457310
H	-2.109848	-1.861653	-2.407410
H	4.665226	-2.694958	1.324098
H	-4.916066	-1.182010	-1.394091
H	-2.240548	-2.537533	1.660273
H	-1.032167	-4.126993	-3.509132
H	-3.653157	-3.017514	-0.312111
H	1.669428	-3.767701	-3.262758
H	-1.390404	1.678625	-0.435571

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C13	1.245866
O2	C17	1.366613
O2	C28	1.349135
N3	C10	1.495458
N3	H55	1.064160
N3	C8	1.496578
N3	C9	1.503256
N4	C13	1.364456
N4	C5	1.485936
N4	C12	1.436633
C5	H29	1.086990
C5	C7	1.530515
C5	C6	1.541465
C6	H30	1.084859
C6	H31	1.089266
C6	C8	1.535512
C7	C9	1.526699
C7	H32	1.090841
C7	H33	1.088598
C8	H34	1.086940
C8	H35	1.089109
C9	H36	1.088421
C9	H37	1.085311
C10	H39	1.090585
C10	C11	1.527854
C10	H38	1.088559
C11	H41	1.092073
C11	H40	1.089607
C11	C14	1.509949
C12	C16	1.389313
C12	C15	1.390293
C13	C17	1.454351
C14	C18	1.393942
C14	C19	1.393721
C15	C20	1.388629
C15	H42	1.082179
C16	H43	1.081344
C16	C21	1.387508
C17	C22	1.366536
C18	C24	1.387638
C18	H44	1.083057
C19	H45	1.083399
C19	C25	1.389855
C20	C23	1.389391
C20	H46	1.081160
C21	C23	1.391002
C21	H47	1.081072
C22	C26	1.417110
C22	H48	1.074293
C23	H49	1.080945
C24	H50	1.081477
C24	C27	1.390052
C25	C27	1.388236
C25	H51	1.081510
C26	C28	1.361681
C26	H52	1.075742
C27	H53	1.081196
C28	H54	1.075402

Total SCF energy

	Value	Units
Total Energy	-1183.39880813211903	Eh
Nuclear Repulsion	2776.30882189880049	Eh
Electronic Energy	-3959.70763003091952	Eh
One Electron Energy	-7109.21518056743389	Eh
Two Electron Energy	3149.50755053651437	Eh
Potential Energy	-2365.68709739240603	Eh
Kinetic Energy	1182.28828926028700	Eh
Virial Ratio	2.00093929617837
CCSD Energy	-1188.24052436	Eh
CCSD(T) Energy	-1188.46751536
T1 diagnostic	0.011029723

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-4.609758449	4.652269944	0.042511496
y	15.042417087	-12.971033828	2.071383259
z	8.807455090	-8.325273427	0.482181663
μ [Debye]			5.406885909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1183.39880813	Eh
Final Single Point Energy	-1188.46751536	Eh
Nuclear Repulsion	2776.3088219	Eh
CCSD Energy	-1188.24052436	Eh
CCSD(T) Energy	-1188.46751536

Report data

This HTML file

Title:	/Bare_ion/piperidine-N-prot/DFT_OptFreq Furanylfentanyl_Nprot
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451623
Program:	Orca 6.0.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C24H27N2O2
Calculation type:	Geometry optimization
Method:	DFT ( B3LYP )
Calculation type:	Geometry optimization Minimum
Method:
Calculation type:	Single point
Method:	DFT ( B3LYP )
Calculation type:	Geometry optimization
Method:	( Grid 0.1 )
Calculation type:	Single point
Method:	DLPNO-CCSD(T)
Calculation type:	Geometry optimization
Method:

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

IR spectrum / Vibrational frequencies

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results