/Bare_ion/O-prot/CCSDT Furanylfentanyl

JOB |

Atomic coordinates [Å]

55
/Bare_ion/O-prot/CCSDT Furanylfentanyl_Oprot
O	2.697946	2.867249	0.026478
O	3.092781	3.975191	-2.266891
N	-0.167988	-0.899528	2.529819
N	0.831595	1.768440	-0.555941
C	0.764609	1.175591	0.827494
C	-0.671881	1.150647	1.338114
C	1.404125	-0.214013	0.827455
C	-0.725548	0.423096	2.682410
C	1.234992	-0.867290	2.201277
C	-0.635074	-1.925339	3.441007
C	-2.091411	-2.328088	3.135574
C	-0.155481	1.365312	-1.528580
C	1.804407	2.571388	-0.902327
C	-2.315584	-2.509994	1.656164
C	0.062835	0.227425	-2.291938
C	-1.310824	2.121208	-1.674232
C	1.986363	3.158059	-2.202896
C	-1.691385	-3.545370	0.961004
C	-3.090763	-1.605044	0.934736
C	-0.894291	-0.156412	-3.221973
C	-2.260166	1.732165	-2.608760
C	1.369050	3.140317	-3.428802
C	-2.051715	0.595108	-3.382283
C	-1.820007	-3.660149	-0.416777
C	-3.222136	-1.711534	-0.445131
C	2.128996	3.981388	-4.274785
C	-2.580531	-2.737054	-1.127111
C	3.158147	4.460278	-3.523677
H	1.350469	1.835856	1.461349
H	-1.311144	0.607439	0.645255
H	-1.052542	2.168830	1.438749
H	2.460546	-0.136364	0.563113
H	0.903420	-0.847550	0.096041
H	-1.764512	0.348992	2.995521
H	-0.198620	1.008438	3.457114
H	1.837578	-0.323655	2.951403
H	1.618556	-1.885673	2.159111
H	-0.546065	-1.637114	4.499184
H	0.005603	-2.795660	3.298090
H	-2.311074	-3.247636	3.682010
H	-2.780651	-1.574241	3.518318
H	0.970141	-0.344653	-2.167451
H	-1.460439	3.001921	-1.066313
H	-1.096597	-4.270570	1.502613
H	-3.599205	-0.805509	1.459488
H	-0.734561	-1.044318	-3.816484
H	-3.162657	2.314489	-2.729327
H	0.484247	2.595601	-3.697184
H	-2.795289	0.292339	-4.106091
H	-1.334582	-4.476043	-0.935788
H	-3.831058	-0.998070	-0.984569
H	1.936811	4.202749	-5.309815
H	-2.688132	-2.830748	-2.199305
H	3.978855	5.123548	-3.732449
H	3.362023	3.477903	-0.326587

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	H55	0.968789
O1	C13	1.322356
O2	C17	1.376939
O2	C28	1.348738
N3	C10	1.449386
N3	C9	1.441295
N3	C8	1.443430
N4	C12	1.443211
N4	C13	1.308079
N4	C5	1.506602
C5	C7	1.529699
C5	H29	1.086717
C5	C6	1.524749
C6	H31	1.091662
C6	C8	1.529491
C6	H30	1.088019
C7	H32	1.091756
C7	H33	1.089514
C7	C9	1.530609
C8	H34	1.087647
C8	H35	1.104737
C9	H37	1.089038
C9	H36	1.105142
C10	H39	1.090115
C10	H38	1.100334
C10	C11	1.541562
C11	C14	1.507315
C11	H41	1.090793
C11	H40	1.091976
C12	C15	1.387503
C12	C16	1.388312
C13	C17	1.438322
C14	C19	1.392945
C14	C18	1.394588
C15	H42	1.079803
C15	C20	1.388663
C16	H43	1.080558
C16	C21	1.387785
C17	C22	1.372675
C18	H44	1.083064
C18	C24	1.388524
C19	C25	1.390191
C19	H45	1.083113
C20	C23	1.389285
C20	H46	1.080432
C21	C23	1.390931
C21	H47	1.080800
C22	C26	1.414428
C22	H48	1.073136
C23	H49	1.080958
C24	H50	1.081986
C24	C27	1.391070
C25	H51	1.082040
C25	C27	1.388685
C26	C28	1.361121
C26	H52	1.075743
C27	H53	1.081645
C28	H54	1.075674

Total SCF energy

	Value	Units
Total Energy	-1190.23069601777252	Eh
Nuclear Repulsion	2684.12722922753073	Eh
Electronic Energy	-3874.35792106015197	Eh
One Electron Energy	-6928.28697772148826	Eh
Two Electron Energy	3053.92905666133629	Eh
Potential Energy	-2375.25083152085062	Eh
Kinetic Energy	1185.02013550307811	Eh
Virial Ratio	2.00439702276661

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-7.612920880	9.751635841	2.138714962
y	-12.251129901	15.107337552	2.856207652
z	13.412261854	-15.278727241	-1.866465387
μ [Debye]			10.235501121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.23069602	Eh
Dispersion correction	-0.13160291	Eh
Final Single Point Energy	-1190.36229915	Eh
Nuclear Repulsion	2684.12722923	Eh

JOB |

Atomic coordinates [Å]

55
/Bare_ion/O-prot/CCSDT Furanylfentanyl_Oprot
O	2.697946	2.867249	0.026478
O	3.092781	3.975191	-2.266891
N	-0.167988	-0.899528	2.529819
N	0.831595	1.768440	-0.555941
C	0.764609	1.175591	0.827494
C	-0.671881	1.150647	1.338114
C	1.404125	-0.214013	0.827455
C	-0.725548	0.423096	2.682410
C	1.234992	-0.867290	2.201277
C	-0.635074	-1.925339	3.441007
C	-2.091411	-2.328088	3.135574
C	-0.155481	1.365312	-1.528580
C	1.804407	2.571388	-0.902327
C	-2.315584	-2.509994	1.656164
C	0.062835	0.227425	-2.291938
C	-1.310824	2.121208	-1.674232
C	1.986363	3.158059	-2.202896
C	-1.691385	-3.545370	0.961004
C	-3.090763	-1.605044	0.934736
C	-0.894291	-0.156412	-3.221973
C	-2.260166	1.732165	-2.608760
C	1.369050	3.140317	-3.428802
C	-2.051715	0.595108	-3.382283
C	-1.820007	-3.660149	-0.416777
C	-3.222136	-1.711534	-0.445131
C	2.128996	3.981388	-4.274785
C	-2.580531	-2.737054	-1.127111
C	3.158147	4.460278	-3.523677
H	1.350469	1.835856	1.461349
H	-1.311144	0.607439	0.645255
H	-1.052542	2.168830	1.438749
H	2.460546	-0.136364	0.563113
H	0.903420	-0.847550	0.096041
H	-1.764512	0.348992	2.995521
H	-0.198620	1.008438	3.457114
H	1.837578	-0.323655	2.951403
H	1.618556	-1.885673	2.159111
H	-0.546065	-1.637114	4.499184
H	0.005603	-2.795660	3.298090
H	-2.311074	-3.247636	3.682010
H	-2.780651	-1.574241	3.518318
H	0.970141	-0.344653	-2.167451
H	-1.460439	3.001921	-1.066313
H	-1.096597	-4.270570	1.502613
H	-3.599205	-0.805509	1.459488
H	-0.734561	-1.044318	-3.816484
H	-3.162657	2.314489	-2.729327
H	0.484247	2.595601	-3.697184
H	-2.795289	0.292339	-4.106091
H	-1.334582	-4.476043	-0.935788
H	-3.831058	-0.998070	-0.984569
H	1.936811	4.202749	-5.309815
H	-2.688132	-2.830748	-2.199305
H	3.978855	5.123548	-3.732449
H	3.362023	3.477903	-0.326587

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	H55	0.968789
O1	C13	1.322356
O2	C17	1.376939
O2	C28	1.348738
N3	C10	1.449386
N3	C9	1.441295
N3	C8	1.443430
N4	C12	1.443211
N4	C13	1.308079
N4	C5	1.506602
C5	C7	1.529699
C5	H29	1.086717
C5	C6	1.524749
C6	H31	1.091662
C6	C8	1.529491
C6	H30	1.088019
C7	H32	1.091756
C7	H33	1.089514
C7	C9	1.530609
C8	H34	1.087647
C8	H35	1.104737
C9	H37	1.089038
C9	H36	1.105142
C10	H39	1.090115
C10	H38	1.100334
C10	C11	1.541562
C11	C14	1.507315
C11	H41	1.090793
C11	H40	1.091976
C12	C15	1.387503
C12	C16	1.388312
C13	C17	1.438322
C14	C19	1.392945
C14	C18	1.394588
C15	H42	1.079803
C15	C20	1.388663
C16	H43	1.080558
C16	C21	1.387785
C17	C22	1.372675
C18	H44	1.083064
C18	C24	1.388524
C19	C25	1.390191
C19	H45	1.083113
C20	C23	1.389285
C20	H46	1.080432
C21	C23	1.390931
C21	H47	1.080800
C22	C26	1.414428
C22	H48	1.073136
C23	H49	1.080958
C24	H50	1.081986
C24	C27	1.391070
C25	H51	1.082040
C25	C27	1.388685
C26	C28	1.361121
C26	H52	1.075743
C27	H53	1.081645
C28	H54	1.075674

Total SCF energy

	Value	Units
Total Energy	-1190.23069624315394	Eh
Nuclear Repulsion	2684.12387783730583	Eh
Electronic Energy	-3874.35456988878650	Eh
One Electron Energy	-6928.28012820748245	Eh
Two Electron Energy	3053.92555831869595	Eh
Potential Energy	-2375.25079815814706	Eh
Kinetic Energy	1185.02010191499312	Eh
Virial Ratio	2.00439705142532

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-7.612920880	9.751629854	2.138708975
y	-12.251129901	15.107359721	2.856229820
z	13.412261854	-15.278709777	-1.866447923
μ [Debye]			10.235512431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.23069624	Eh
Dispersion correction	-0.13160291	Eh
Final Single Point Energy	-1190.36229915	Eh
Nuclear Repulsion	2684.12387784	Eh
Zero point vibrational energy	0.46848022	Eh


Total enthalpy	-1189.86884635	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03800571	Eh
Rotational entropy	0.01693281	Eh
Translational entropy	0.02074506	Eh
Final entropy	0.07568358	Eh
Final Gibbs free energy	-1189.94452993	Eh

JOB |

Atomic coordinates [Å]

55
/Bare_ion/O-prot/CCSDT Furanylfentanyl_Oprot
O	2.697946	2.867249	0.026478
O	3.092781	3.975191	-2.266891
N	-0.167988	-0.899528	2.529819
N	0.831595	1.768440	-0.555941
C	0.764609	1.175591	0.827494
C	-0.671881	1.150647	1.338114
C	1.404125	-0.214013	0.827455
C	-0.725548	0.423096	2.682410
C	1.234992	-0.867290	2.201277
C	-0.635074	-1.925339	3.441007
C	-2.091411	-2.328088	3.135574
C	-0.155481	1.365312	-1.528580
C	1.804407	2.571388	-0.902327
C	-2.315584	-2.509994	1.656164
C	0.062835	0.227425	-2.291938
C	-1.310824	2.121208	-1.674232
C	1.986363	3.158059	-2.202896
C	-1.691385	-3.545370	0.961004
C	-3.090763	-1.605044	0.934736
C	-0.894291	-0.156412	-3.221973
C	-2.260166	1.732165	-2.608760
C	1.369050	3.140317	-3.428802
C	-2.051715	0.595108	-3.382283
C	-1.820007	-3.660149	-0.416777
C	-3.222136	-1.711534	-0.445131
C	2.128996	3.981388	-4.274785
C	-2.580531	-2.737054	-1.127111
C	3.158147	4.460278	-3.523677
H	1.350469	1.835856	1.461349
H	-1.311144	0.607439	0.645255
H	-1.052542	2.168830	1.438749
H	2.460546	-0.136364	0.563113
H	0.903420	-0.847550	0.096041
H	-1.764512	0.348992	2.995521
H	-0.198620	1.008438	3.457114
H	1.837578	-0.323655	2.951403
H	1.618556	-1.885673	2.159111
H	-0.546065	-1.637114	4.499184
H	0.005603	-2.795660	3.298090
H	-2.311074	-3.247636	3.682010
H	-2.780651	-1.574241	3.518318
H	0.970141	-0.344653	-2.167451
H	-1.460439	3.001921	-1.066313
H	-1.096597	-4.270570	1.502613
H	-3.599205	-0.805509	1.459488
H	-0.734561	-1.044318	-3.816484
H	-3.162657	2.314489	-2.729327
H	0.484247	2.595601	-3.697184
H	-2.795289	0.292339	-4.106091
H	-1.334582	-4.476043	-0.935788
H	-3.831058	-0.998070	-0.984569
H	1.936811	4.202749	-5.309815
H	-2.688132	-2.830748	-2.199305
H	3.978855	5.123548	-3.732449
H	3.362023	3.477903	-0.326587

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	H55	0.968789
O1	C13	1.322356
O2	C17	1.376939
O2	C28	1.348738
N3	C10	1.449386
N3	C9	1.441295
N3	C8	1.443430
N4	C12	1.443211
N4	C13	1.308079
N4	C5	1.506602
C5	C7	1.529699
C5	H29	1.086717
C5	C6	1.524749
C6	H31	1.091662
C6	C8	1.529491
C6	H30	1.088019
C7	H32	1.091756
C7	H33	1.089514
C7	C9	1.530609
C8	H34	1.087647
C8	H35	1.104737
C9	H37	1.089038
C9	H36	1.105142
C10	H39	1.090115
C10	H38	1.100334
C10	C11	1.541562
C11	C14	1.507315
C11	H41	1.090793
C11	H40	1.091976
C12	C15	1.387503
C12	C16	1.388312
C13	C17	1.438322
C14	C19	1.392945
C14	C18	1.394588
C15	H42	1.079803
C15	C20	1.388663
C16	H43	1.080558
C16	C21	1.387785
C17	C22	1.372675
C18	H44	1.083064
C18	C24	1.388524
C19	C25	1.390191
C19	H45	1.083113
C20	C23	1.389285
C20	H46	1.080432
C21	C23	1.390931
C21	H47	1.080800
C22	C26	1.414428
C22	H48	1.073136
C23	H49	1.080958
C24	H50	1.081986
C24	C27	1.391070
C25	H51	1.082040
C25	C27	1.388685
C26	C28	1.361121
C26	H52	1.075743
C27	H53	1.081645
C28	H54	1.075674

Total SCF energy

	Value	Units
Total Energy	-1183.37972993655831	Eh
Nuclear Repulsion	2684.12387783730583	Eh
Electronic Energy	-3867.50360777386413	Eh
One Electron Energy	-6924.89275246223315	Eh
Two Electron Energy	3057.38914468836902	Eh
Potential Energy	-2365.67521737768720	Eh
Kinetic Energy	1182.29548744112890	Eh
Virial Ratio	2.00091706557874
CCSD Energy	-1188.2122883	Eh
CCSD(T) Energy	-1188.43849102
T1 diagnostic	0.011272454

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-7.612920880	9.852660959	2.239740080
y	-12.251129901	15.285658838	3.034528937
z	13.412261854	-15.424000899	-2.011739045
μ [Debye]			10.865077660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1183.37972994	Eh
Final Single Point Energy	-1188.43849102	Eh
Nuclear Repulsion	2684.12387784	Eh
CCSD Energy	-1188.2122883	Eh
CCSD(T) Energy	-1188.43849102

Report data

This HTML file

Title:	/Bare_ion/O-prot/CCSDT Furanylfentanyl_Oprot
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451663
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