/Bare_ion/Amide-N-prot/DFT_OptFreq Furanylfentanyl

JOB |

Atomic coordinates [Å]

55
/Bare_ion/Amide-N-prot/DFT_OptFreq Furanylfentanyl_AmideNprot
O	2.562358	-2.408636	0.098677
O	0.497373	-0.583708	-2.131163
N	-1.936761	-1.349139	0.367114
N	0.776623	-0.950407	0.547589
C	0.300616	-1.841536	1.703074
C	-0.742424	-1.069286	2.506555
C	-0.338153	-3.097549	1.125043
C	-2.114465	-1.086781	1.801353
C	-1.485969	-2.736142	0.163273
C	-3.135244	-1.108447	-0.444381
C	-3.735024	0.292686	-0.346726
C	1.420313	0.312865	0.958918
C	1.735647	-1.690905	-0.381415
C	-2.820522	1.435423	-0.708720
C	0.861225	1.501482	0.522963
C	2.561811	0.276477	1.746648
C	1.533956	-1.403489	-1.768292
C	-2.639596	2.503220	0.167934
C	-2.194783	1.490292	-1.955121
C	1.460861	2.695746	0.901959
C	3.149034	1.478007	2.116836
C	2.222020	-1.808717	-2.882362
C	2.599543	2.685178	1.697085
C	-1.869257	3.604150	-0.191250
C	-1.417378	2.582350	-2.315867
C	1.577837	-1.206220	-3.985634
C	-1.254438	3.647190	-1.435186
C	0.544194	-0.477206	-3.472674
H	1.181623	-2.074241	2.290706
H	-0.406704	-0.047918	2.676270
H	-0.817898	-1.538270	3.486740
H	-0.718629	-3.663295	1.975102
H	0.393149	-3.735901	0.635809
H	-2.594578	-0.122311	1.928219
H	-2.776691	-1.839241	2.251645
H	-2.317183	-3.439365	0.300758
H	-1.163921	-2.830153	-0.875524
H	-3.918481	-1.833006	-0.178184
H	-2.858873	-1.317979	-1.479263
H	-4.596446	0.300941	-1.019966
H	-4.146787	0.459713	0.648256
H	-0.023606	1.501884	-0.095970
H	2.995949	-0.663364	2.053582
H	-3.128423	2.487088	1.133957
H	-2.345076	0.682600	-2.660607
H	1.031141	3.629497	0.571646
H	4.038813	1.468814	2.730015
H	3.082645	-2.454997	-2.887329
H	3.063059	3.617174	1.988549
H	-1.759825	4.430151	0.498368
H	-0.955326	2.620924	-3.293603
H	1.841182	-1.294605	-5.024960
H	-0.664755	4.506047	-1.724679
H	-0.208322	0.143939	-3.923268
H	-0.120424	-0.727557	0.059960

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	1.195440
O2	C28	1.346546
O2	C17	1.370482
N3	C8	1.468827
N3	C9	1.472597
N3	C10	1.467249
N4	H55	1.045054
N4	C5	1.534874
N4	C13	1.526798
N4	C12	1.476274
C5	C7	1.523061
C5	H29	1.084268
C5	C6	1.526396
C6	H30	1.088441
C6	H31	1.089222
C6	C8	1.542761
C7	H33	1.087035
C7	H32	1.089693
C7	C9	1.540486
C8	H34	1.084807
C8	H35	1.098864
C9	H36	1.097425
C9	H37	1.091628
C10	C11	1.527235
C10	H39	1.091451
C10	H38	1.099685
C11	H40	1.093329
C11	C14	1.507714
C11	H41	1.089695
C12	C16	1.387393
C12	C15	1.383997
C13	C17	1.430634
C14	C18	1.393358
C14	C19	1.395735
C15	C20	1.389053
C15	H42	1.079817
C16	H43	1.079808
C16	C21	1.387640
C17	C22	1.370691
C18	C24	1.390857
C18	H44	1.082780
C19	C25	1.388196
C19	H45	1.082897
C20	C23	1.388861
C20	H46	1.079656
C21	H47	1.080639
C21	C23	1.391184
C22	H48	1.076280
C22	C26	1.412510
C23	H49	1.080932
C24	H50	1.081585
C24	C27	1.388248
C25	C27	1.391414
C25	H51	1.082103
C26	H52	1.075807
C26	C28	1.364920
C27	H53	1.081281
C28	H54	1.074773

Total SCF energy

	Value	Units
Total Energy	-1190.21324484587853	Eh
Nuclear Repulsion	2749.46966545847545	Eh
Electronic Energy	-3939.68291464907270	Eh
One Electron Energy	-7057.33643463258250	Eh
Two Electron Energy	3117.65351998350980	Eh
Potential Energy	-2375.59497254687085	Eh
Kinetic Energy	1185.38172770099231	Eh
Virial Ratio	2.00407591667054

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-14.672252615	14.764840481	0.092587866
y	-1.817685062	1.142901159	-0.674783903
z	6.736745644	-6.883758117	-0.147012473
μ [Debye]			1.771103427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.21324485	Eh
Dispersion correction	-0.13829769	Eh
Final Single Point Energy	-1190.35954687	Eh
Nuclear Repulsion	2749.46966546	Eh

JOB |

Atomic coordinates [Å]

55
/Bare_ion/Amide-N-prot/DFT_OptFreq Furanylfentanyl_AmideNprot
O	2.562358	-2.408636	0.098677
O	0.497373	-0.583708	-2.131163
N	-1.936761	-1.349139	0.367114
N	0.776623	-0.950407	0.547589
C	0.300616	-1.841536	1.703074
C	-0.742424	-1.069286	2.506555
C	-0.338153	-3.097549	1.125043
C	-2.114465	-1.086781	1.801353
C	-1.485969	-2.736142	0.163273
C	-3.135244	-1.108447	-0.444381
C	-3.735024	0.292686	-0.346726
C	1.420313	0.312865	0.958918
C	1.735647	-1.690905	-0.381415
C	-2.820522	1.435423	-0.708720
C	0.861225	1.501482	0.522963
C	2.561811	0.276477	1.746648
C	1.533956	-1.403489	-1.768292
C	-2.639596	2.503220	0.167934
C	-2.194783	1.490292	-1.955121
C	1.460861	2.695746	0.901959
C	3.149034	1.478007	2.116836
C	2.222020	-1.808717	-2.882362
C	2.599543	2.685178	1.697085
C	-1.869257	3.604150	-0.191250
C	-1.417378	2.582350	-2.315867
C	1.577837	-1.206220	-3.985634
C	-1.254438	3.647190	-1.435186
C	0.544194	-0.477206	-3.472674
H	1.181623	-2.074241	2.290706
H	-0.406704	-0.047918	2.676270
H	-0.817898	-1.538270	3.486740
H	-0.718629	-3.663295	1.975102
H	0.393149	-3.735901	0.635809
H	-2.594578	-0.122311	1.928219
H	-2.776691	-1.839241	2.251645
H	-2.317183	-3.439365	0.300758
H	-1.163921	-2.830153	-0.875524
H	-3.918481	-1.833006	-0.178184
H	-2.858873	-1.317979	-1.479263
H	-4.596446	0.300941	-1.019966
H	-4.146787	0.459713	0.648256
H	-0.023606	1.501884	-0.095970
H	2.995949	-0.663364	2.053582
H	-3.128423	2.487088	1.133957
H	-2.345076	0.682600	-2.660607
H	1.031141	3.629497	0.571646
H	4.038813	1.468814	2.730015
H	3.082645	-2.454997	-2.887329
H	3.063059	3.617174	1.988549
H	-1.759825	4.430151	0.498368
H	-0.955326	2.620924	-3.293603
H	1.841182	-1.294605	-5.024960
H	-0.664755	4.506047	-1.724679
H	-0.208322	0.143939	-3.923268
H	-0.120424	-0.727557	0.059960

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	1.195440
O2	C28	1.346546
O2	C17	1.370482
N3	C8	1.468827
N3	C9	1.472597
N3	C10	1.467249
N4	H55	1.045054
N4	C5	1.534874
N4	C13	1.526798
N4	C12	1.476274
C5	C7	1.523061
C5	H29	1.084268
C5	C6	1.526396
C6	H30	1.088441
C6	H31	1.089222
C6	C8	1.542761
C7	H33	1.087035
C7	H32	1.089693
C7	C9	1.540486
C8	H34	1.084807
C8	H35	1.098864
C9	H36	1.097425
C9	H37	1.091628
C10	C11	1.527235
C10	H39	1.091451
C10	H38	1.099685
C11	H40	1.093329
C11	C14	1.507714
C11	H41	1.089695
C12	C16	1.387393
C12	C15	1.383997
C13	C17	1.430634
C14	C18	1.393358
C14	C19	1.395735
C15	C20	1.389053
C15	H42	1.079817
C16	H43	1.079808
C16	C21	1.387640
C17	C22	1.370691
C18	C24	1.390857
C18	H44	1.082780
C19	C25	1.388196
C19	H45	1.082897
C20	C23	1.388861
C20	H46	1.079656
C21	H47	1.080639
C21	C23	1.391184
C22	H48	1.076280
C22	C26	1.412510
C23	H49	1.080932
C24	H50	1.081585
C24	C27	1.388248
C25	C27	1.391414
C25	H51	1.082103
C26	H52	1.075807
C26	C28	1.364920
C27	H53	1.081281
C28	H54	1.074773

Total SCF energy

	Value	Units
Total Energy	-1190.22124917972633	Eh
Nuclear Repulsion	2805.14656404543757	Eh
Electronic Energy	-3995.36781344279507	Eh
One Electron Energy	-7168.79777012438444	Eh
Two Electron Energy	3173.42995668158937	Eh
Potential Energy	-2375.24609278934440	Eh
Kinetic Energy	1185.02484360961830	Eh
Virial Ratio	2.00438506044673

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-14.672252615	14.764846939	0.092594324
y	-1.817685062	1.142895242	-0.674789820
z	6.736745644	-6.883747106	-0.147001462
μ [Debye]			1.771114268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.22124918	Eh
Dispersion correction	-0.13829769	Eh
Final Single Point Energy	-1190.35954687	Eh
Nuclear Repulsion	2805.14656405	Eh
Zero point vibrational energy	0.46933255	Eh


Total enthalpy	-1189.86551354	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03682447	Eh
Rotational entropy	0.01671037	Eh
Translational entropy	0.02074506	Eh
Final entropy	0.07427991	Eh
Final Gibbs free energy	-1189.93979345	Eh

JOB |

Atomic coordinates [Å]

55
/Bare_ion/Amide-N-prot/DFT_OptFreq Furanylfentanyl_AmideNprot
O	2.562358	-2.408636	0.098677
O	0.497373	-0.583708	-2.131163
N	-1.936761	-1.349139	0.367114
N	0.776623	-0.950407	0.547589
C	0.300616	-1.841536	1.703074
C	-0.742424	-1.069286	2.506555
C	-0.338153	-3.097549	1.125043
C	-2.114465	-1.086781	1.801353
C	-1.485969	-2.736142	0.163273
C	-3.135244	-1.108447	-0.444381
C	-3.735024	0.292686	-0.346726
C	1.420313	0.312865	0.958918
C	1.735647	-1.690905	-0.381415
C	-2.820522	1.435423	-0.708720
C	0.861225	1.501482	0.522963
C	2.561811	0.276477	1.746648
C	1.533956	-1.403489	-1.768292
C	-2.639596	2.503220	0.167934
C	-2.194783	1.490292	-1.955121
C	1.460861	2.695746	0.901959
C	3.149034	1.478007	2.116836
C	2.222020	-1.808717	-2.882362
C	2.599543	2.685178	1.697085
C	-1.869257	3.604150	-0.191250
C	-1.417378	2.582350	-2.315867
C	1.577837	-1.206220	-3.985634
C	-1.254438	3.647190	-1.435186
C	0.544194	-0.477206	-3.472674
H	1.181623	-2.074241	2.290706
H	-0.406704	-0.047918	2.676270
H	-0.817898	-1.538270	3.486740
H	-0.718629	-3.663295	1.975102
H	0.393149	-3.735901	0.635809
H	-2.594578	-0.122311	1.928219
H	-2.776691	-1.839241	2.251645
H	-2.317183	-3.439365	0.300758
H	-1.163921	-2.830153	-0.875524
H	-3.918481	-1.833006	-0.178184
H	-2.858873	-1.317979	-1.479263
H	-4.596446	0.300941	-1.019966
H	-4.146787	0.459713	0.648256
H	-0.023606	1.501884	-0.095970
H	2.995949	-0.663364	2.053582
H	-3.128423	2.487088	1.133957
H	-2.345076	0.682600	-2.660607
H	1.031141	3.629497	0.571646
H	4.038813	1.468814	2.730015
H	3.082645	-2.454997	-2.887329
H	3.063059	3.617174	1.988549
H	-1.759825	4.430151	0.498368
H	-0.955326	2.620924	-3.293603
H	1.841182	-1.294605	-5.024960
H	-0.664755	4.506047	-1.724679
H	-0.208322	0.143939	-3.923268
H	-0.120424	-0.727557	0.059960

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	1.195440
O2	C28	1.346546
O2	C17	1.370482
N3	C8	1.468827
N3	C9	1.472597
N3	C10	1.467249
N4	H55	1.045054
N4	C5	1.534874
N4	C13	1.526798
N4	C12	1.476274
C5	C7	1.523061
C5	H29	1.084268
C5	C6	1.526396
C6	H30	1.088441
C6	H31	1.089222
C6	C8	1.542761
C7	H33	1.087035
C7	H32	1.089693
C7	C9	1.540486
C8	H34	1.084807
C8	H35	1.098864
C9	H36	1.097425
C9	H37	1.091628
C10	C11	1.527235
C10	H39	1.091451
C10	H38	1.099685
C11	H40	1.093329
C11	C14	1.507714
C11	H41	1.089695
C12	C16	1.387393
C12	C15	1.383997
C13	C17	1.430634
C14	C18	1.393358
C14	C19	1.395735
C15	C20	1.389053
C15	H42	1.079817
C16	H43	1.079808
C16	C21	1.387640
C17	C22	1.370691
C18	C24	1.390857
C18	H44	1.082780
C19	C25	1.388196
C19	H45	1.082897
C20	C23	1.388861
C20	H46	1.079656
C21	H47	1.080639
C21	C23	1.391184
C22	H48	1.076280
C22	C26	1.412510
C23	H49	1.080932
C24	H50	1.081585
C24	C27	1.388248
C25	C27	1.391414
C25	H51	1.082103
C26	H52	1.075807
C26	C28	1.364920
C27	H53	1.081281
C28	H54	1.074773

Total SCF energy

	Value	Units
Total Energy	-1183.36420135132721	Eh
Nuclear Repulsion	2805.14656404543757	Eh
Electronic Energy	-3988.51076539676478	Eh
One Electron Energy	-7165.18386848493628	Eh
Two Electron Energy	3176.67310308817150	Eh
Potential Energy	-2365.61025262674502	Eh
Kinetic Energy	1182.24605127541804	Eh
Virial Ratio	2.00094578457226
CCSD Energy	-1188.21204256	Eh
CCSD(T) Energy	-1188.43996688
T1 diagnostic	0.011117029

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-14.672252615	14.742646082	0.070393467
y	-1.817685062	1.113058677	-0.704626386
z	6.736745644	-6.866276695	-0.129531051
μ [Debye]			1.829797775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1183.36420135	Eh
Final Single Point Energy	-1188.43996688	Eh
Nuclear Repulsion	2805.14656405	Eh
CCSD Energy	-1188.21204256	Eh
CCSD(T) Energy	-1188.43996688

Report data

This HTML file

Title:	/Bare_ion/Amide-N-prot/DFT_OptFreq Furanylfentanyl_AmideNprot
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451594
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