/Microsolvation Furanylfentanyl_Nprot_H2O

JOB |

Atomic coordinates [Å]

64
/Microsolvation Furanylfentanyl_Nprot_H2O_3
O	2.351025	-1.973916	0.207827
O	4.974322	-2.345491	0.230695
N	-1.762499	-0.505677	0.090018
N	2.471266	0.243635	-0.221779
C	1.005629	0.384488	-0.180830
C	0.297191	-0.399307	-1.292108
C	0.401535	0.050219	1.186304
C	-1.202026	-0.148229	-1.253232
C	-1.101938	0.284273	1.179040
C	-3.264481	-0.451816	0.143580
C	-3.888712	0.925140	-0.065323
C	3.198762	1.363253	-0.738148
C	3.046735	-0.971744	0.040412
C	-5.392501	0.808376	0.004049
C	3.741200	1.309624	-2.017181
C	3.337142	2.512136	0.033757
C	4.506479	-1.061963	0.159086
C	-6.134084	0.538073	-1.144186
C	-6.055206	0.925559	1.224084
C	4.443187	2.399309	-2.515099
C	4.031385	3.603841	-0.471178
C	5.555157	-0.192260	0.302209
C	4.590053	3.546359	-1.743475
C	-7.513379	0.387608	-1.075419
C	-7.434387	0.775585	1.296252
C	6.721130	-0.982462	0.468778
C	-8.165845	0.504637	0.146053
C	6.306929	-2.276559	0.410883
H	0.831610	1.446098	-0.364665
H	0.503486	-1.461414	-1.180670
H	0.672850	-0.084909	-2.266188
H	0.841921	0.687206	1.953728
H	0.615582	-0.979858	1.457671
H	-1.723902	-0.754764	-1.990712
H	-1.435532	0.899382	-1.438426
H	-1.340541	1.333493	1.010955
H	-1.551812	-0.026977	2.119658
H	-3.547267	-0.853472	1.115457
H	-3.619697	-1.146200	-0.616575
H	-3.540741	1.619749	0.699368
H	-3.598468	1.330755	-1.034701
H	3.629057	0.409781	-2.606017
H	2.922212	2.537867	1.032443
H	-5.633180	0.456091	-2.101392
H	-5.492525	1.146991	2.123082
H	4.873217	2.352969	-3.505942
H	4.145971	4.493620	0.132245
H	5.508609	0.880119	0.292271
H	5.136917	4.393855	-2.132496
H	-8.078337	0.185983	-1.975135
H	-7.937692	0.876682	2.247977
H	7.729766	-0.635372	0.608408
H	-9.239789	0.392359	0.200182
H	6.824537	-3.217093	0.473893
H	1.614950	-3.181485	1.328946
O	1.504452	-6.104185	2.812225
H	1.961632	-6.781983	2.306570
H	1.758777	-6.241323	3.729222
O	-1.291756	-3.098566	0.513818
H	-1.915487	-3.826162	0.555609
O	0.887468	-3.548769	1.859128
H	1.157943	-4.427410	2.177402
H	-0.474980	-3.364955	1.031105
H	-1.538191	-1.524980	0.258853

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	1.231417
O2	C28	1.346499
O2	C17	1.368009
N3	C9	1.498776
N3	H64	1.057260
N3	C10	1.503902
N3	C8	1.498739
N4	C5	1.472959
N4	C12	1.431584
N4	C13	1.370056
C5	H29	1.091372
C5	C6	1.533349
C5	C7	1.531575
C6	H31	1.090320
C6	C8	1.520593
C6	H30	1.087680
C7	C9	1.521600
C7	H33	1.086515
C7	H32	1.090244
C8	H34	1.088171
C8	H35	1.089179
C9	H36	1.089058
C9	H37	1.088129
C10	H39	1.089120
C10	H38	1.088963
C10	C11	1.526209
C11	C14	1.509910
C11	H41	1.090165
C11	H40	1.090100
C12	C15	1.390338
C12	C16	1.391013
C13	C17	1.467336
C14	C18	1.393360
C14	C19	1.393340
C15	C20	1.388568
C15	H42	1.081213
C16	C21	1.388795
C16	H43	1.081759
C17	C22	1.369888
C18	H44	1.083452
C18	C24	1.389181
C19	H45	1.083439
C19	C25	1.389187
C20	C23	1.390215
C20	H46	1.081130
C21	H47	1.081183
C21	C23	1.390739
C22	C26	1.418329
C22	H48	1.073435
C23	H49	1.081040
C24	C27	1.389749
C24	H50	1.081351
C25	C27	1.389749
C25	H51	1.081350
C26	C28	1.360000
C26	H52	1.075786
C27	H53	1.081153
C28	H54	1.075403
H55	O61	0.972225
O56	H58	0.961442
O56	H57	0.961307
O59	H63	1.002832
O59	H60	0.959262
O61	H62	0.972864

Total SCF energy

	Value	Units
Total Energy	-1419.58329126794069	Eh
Nuclear Repulsion	3090.25480845627408	Eh
Electronic Energy	-4509.83809664313776	Eh
One Electron Energy	-8054.53845552165512	Eh
Two Electron Energy	3544.70035887851736	Eh
Potential Energy	-2833.35043075998692	Eh
Kinetic Energy	1413.76713949204600	Eh
Virial Ratio	2.00411393900270

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-19.826303702	19.472263302	-0.354040400
y	-3.564148126	2.797770195	-0.766377931
z	3.718492997	-3.248899370	0.469593627
μ [Debye]			2.455432008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1419.58329127	Eh
Dispersion correction	-0.1345947	Eh
Final Single Point Energy	-1419.73539884	Eh
Nuclear Repulsion	3090.25480846	Eh

JOB |

Atomic coordinates [Å]

64
/Microsolvation Furanylfentanyl_Nprot_H2O_3
O	2.351025	-1.973916	0.207827
O	4.974322	-2.345491	0.230695
N	-1.762499	-0.505677	0.090018
N	2.471266	0.243635	-0.221779
C	1.005629	0.384488	-0.180830
C	0.297191	-0.399307	-1.292108
C	0.401535	0.050219	1.186304
C	-1.202026	-0.148229	-1.253232
C	-1.101938	0.284273	1.179040
C	-3.264481	-0.451816	0.143580
C	-3.888712	0.925140	-0.065323
C	3.198762	1.363253	-0.738148
C	3.046735	-0.971744	0.040412
C	-5.392501	0.808376	0.004049
C	3.741200	1.309624	-2.017181
C	3.337142	2.512136	0.033757
C	4.506479	-1.061963	0.159086
C	-6.134084	0.538073	-1.144186
C	-6.055206	0.925559	1.224084
C	4.443187	2.399309	-2.515099
C	4.031385	3.603841	-0.471178
C	5.555157	-0.192260	0.302209
C	4.590053	3.546359	-1.743475
C	-7.513379	0.387608	-1.075419
C	-7.434387	0.775585	1.296252
C	6.721130	-0.982462	0.468778
C	-8.165845	0.504637	0.146053
C	6.306929	-2.276559	0.410883
H	0.831610	1.446098	-0.364665
H	0.503486	-1.461414	-1.180670
H	0.672850	-0.084909	-2.266188
H	0.841921	0.687206	1.953728
H	0.615582	-0.979858	1.457671
H	-1.723902	-0.754764	-1.990712
H	-1.435532	0.899382	-1.438426
H	-1.340541	1.333493	1.010955
H	-1.551812	-0.026977	2.119658
H	-3.547267	-0.853472	1.115457
H	-3.619697	-1.146200	-0.616575
H	-3.540741	1.619749	0.699368
H	-3.598468	1.330755	-1.034701
H	3.629057	0.409781	-2.606017
H	2.922212	2.537867	1.032443
H	-5.633180	0.456091	-2.101392
H	-5.492525	1.146991	2.123082
H	4.873217	2.352969	-3.505942
H	4.145971	4.493620	0.132245
H	5.508609	0.880119	0.292271
H	5.136917	4.393855	-2.132496
H	-8.078337	0.185983	-1.975135
H	-7.937692	0.876682	2.247977
H	7.729766	-0.635372	0.608408
H	-9.239789	0.392359	0.200182
H	6.824537	-3.217093	0.473893
H	1.614950	-3.181485	1.328946
O	1.504452	-6.104185	2.812225
H	1.961632	-6.781983	2.306570
H	1.758777	-6.241323	3.729222
O	-1.291756	-3.098566	0.513818
H	-1.915487	-3.826162	0.555609
O	0.887468	-3.548769	1.859128
H	1.157943	-4.427410	2.177402
H	-0.474980	-3.364955	1.031105
H	-1.538191	-1.524980	0.258853

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	1.231417
O2	C28	1.346499
O2	C17	1.368009
N3	C9	1.498776
N3	H64	1.057260
N3	C10	1.503902
N3	C8	1.498739
N4	C5	1.472959
N4	C12	1.431584
N4	C13	1.370056
C5	H29	1.091372
C5	C6	1.533349
C5	C7	1.531575
C6	H31	1.090320
C6	C8	1.520593
C6	H30	1.087680
C7	C9	1.521600
C7	H33	1.086515
C7	H32	1.090244
C8	H34	1.088171
C8	H35	1.089179
C9	H36	1.089058
C9	H37	1.088129
C10	H39	1.089120
C10	H38	1.088963
C10	C11	1.526209
C11	C14	1.509910
C11	H41	1.090165
C11	H40	1.090100
C12	C15	1.390338
C12	C16	1.391013
C13	C17	1.467336
C14	C18	1.393360
C14	C19	1.393340
C15	C20	1.388568
C15	H42	1.081213
C16	C21	1.388795
C16	H43	1.081759
C17	C22	1.369888
C18	H44	1.083452
C18	C24	1.389181
C19	H45	1.083439
C19	C25	1.389187
C20	C23	1.390215
C20	H46	1.081130
C21	H47	1.081183
C21	C23	1.390739
C22	C26	1.418329
C22	H48	1.073435
C23	H49	1.081040
C24	C27	1.389749
C24	H50	1.081351
C25	C27	1.389749
C25	H51	1.081350
C26	C28	1.360000
C26	H52	1.075786
C27	H53	1.081153
C28	H54	1.075403
H55	O61	0.972225
O56	H58	0.961442
O56	H57	0.961307
O59	H63	1.002832
O59	H60	0.959262
O61	H62	0.972864

Total SCF energy

	Value	Units
Total Energy	-1419.60080414309027	Eh
Nuclear Repulsion	3071.01749646036978	Eh
Electronic Energy	-4490.61829764316462	Eh
One Electron Energy	-8016.49877976006883	Eh
Two Electron Energy	3525.88048211690420	Eh
Potential Energy	-2833.12236782941363	Eh
Kinetic Energy	1413.52156368632313	Eh
Virial Ratio	2.00430077659439

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-19.826303702	19.472262909	-0.354040793
y	-3.564148126	2.797756513	-0.766391613
z	3.718492997	-3.248908432	0.469584565
μ [Debye]			2.455448768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1419.60080414	Eh
Dispersion correction	-0.1345947	Eh
Final Single Point Energy	-1419.73539884	Eh
Nuclear Repulsion	3071.01749646	Eh
Zero point vibrational energy	0.54375659	Eh


Total enthalpy	-1419.15719641	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.05700421	Eh
Rotational entropy	0.01781041	Eh
Translational entropy	0.02093551	Eh
Final entropy	0.09575013	Eh
Final Gibbs free energy	-1419.25294654	Eh

JOB |

Atomic coordinates [Å]

64
/Microsolvation Furanylfentanyl_Nprot_H2O_3
O	2.351025	-1.973916	0.207827
O	4.974322	-2.345491	0.230695
N	-1.762499	-0.505677	0.090018
N	2.471266	0.243635	-0.221779
C	1.005629	0.384488	-0.180830
C	0.297191	-0.399307	-1.292108
C	0.401535	0.050219	1.186304
C	-1.202026	-0.148229	-1.253232
C	-1.101938	0.284273	1.179040
C	-3.264481	-0.451816	0.143580
C	-3.888712	0.925140	-0.065323
C	3.198762	1.363253	-0.738148
C	3.046735	-0.971744	0.040412
C	-5.392501	0.808376	0.004049
C	3.741200	1.309624	-2.017181
C	3.337142	2.512136	0.033757
C	4.506479	-1.061963	0.159086
C	-6.134084	0.538073	-1.144186
C	-6.055206	0.925559	1.224084
C	4.443187	2.399309	-2.515099
C	4.031385	3.603841	-0.471178
C	5.555157	-0.192260	0.302209
C	4.590053	3.546359	-1.743475
C	-7.513379	0.387608	-1.075419
C	-7.434387	0.775585	1.296252
C	6.721130	-0.982462	0.468778
C	-8.165845	0.504637	0.146053
C	6.306929	-2.276559	0.410883
H	0.831610	1.446098	-0.364665
H	0.503486	-1.461414	-1.180670
H	0.672850	-0.084909	-2.266188
H	0.841921	0.687206	1.953728
H	0.615582	-0.979858	1.457671
H	-1.723902	-0.754764	-1.990712
H	-1.435532	0.899382	-1.438426
H	-1.340541	1.333493	1.010955
H	-1.551812	-0.026977	2.119658
H	-3.547267	-0.853472	1.115457
H	-3.619697	-1.146200	-0.616575
H	-3.540741	1.619749	0.699368
H	-3.598468	1.330755	-1.034701
H	3.629057	0.409781	-2.606017
H	2.922212	2.537867	1.032443
H	-5.633180	0.456091	-2.101392
H	-5.492525	1.146991	2.123082
H	4.873217	2.352969	-3.505942
H	4.145971	4.493620	0.132245
H	5.508609	0.880119	0.292271
H	5.136917	4.393855	-2.132496
H	-8.078337	0.185983	-1.975135
H	-7.937692	0.876682	2.247977
H	7.729766	-0.635372	0.608408
H	-9.239789	0.392359	0.200182
H	6.824537	-3.217093	0.473893
H	1.614950	-3.181485	1.328946
O	1.504452	-6.104185	2.812225
H	1.961632	-6.781983	2.306570
H	1.758777	-6.241323	3.729222
O	-1.291756	-3.098566	0.513818
H	-1.915487	-3.826162	0.555609
O	0.887468	-3.548769	1.859128
H	1.157943	-4.427410	2.177402
H	-0.474980	-3.364955	1.031105
H	-1.538191	-1.524980	0.258853

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	1.231417
O2	C28	1.346499
O2	C17	1.368009
N3	C9	1.498776
N3	H64	1.057260
N3	C10	1.503902
N3	C8	1.498739
N4	C5	1.472959
N4	C12	1.431584
N4	C13	1.370056
C5	H29	1.091372
C5	C6	1.533349
C5	C7	1.531575
C6	H31	1.090320
C6	C8	1.520593
C6	H30	1.087680
C7	C9	1.521600
C7	H33	1.086515
C7	H32	1.090244
C8	H34	1.088171
C8	H35	1.089179
C9	H36	1.089058
C9	H37	1.088129
C10	H39	1.089120
C10	H38	1.088963
C10	C11	1.526209
C11	C14	1.509910
C11	H41	1.090165
C11	H40	1.090100
C12	C15	1.390338
C12	C16	1.391013
C13	C17	1.467336
C14	C18	1.393360
C14	C19	1.393340
C15	C20	1.388568
C15	H42	1.081213
C16	C21	1.388795
C16	H43	1.081759
C17	C22	1.369888
C18	H44	1.083452
C18	C24	1.389181
C19	H45	1.083439
C19	C25	1.389187
C20	C23	1.390215
C20	H46	1.081130
C21	H47	1.081183
C21	C23	1.390739
C22	C26	1.418329
C22	H48	1.073435
C23	H49	1.081040
C24	C27	1.389749
C24	H50	1.081351
C25	C27	1.389749
C25	H51	1.081350
C26	C28	1.360000
C26	H52	1.075786
C27	H53	1.081153
C28	H54	1.075403
H55	O61	0.972225
O56	H58	0.961442
O56	H57	0.961307
O59	H63	1.002832
O59	H60	0.959262
O61	H62	0.972864

Total SCF energy

	Value	Units
Total Energy	-1411.63528685875781	Eh
Nuclear Repulsion	3071.01749646036978	Eh
Electronic Energy	-4482.65278331912759	Eh
One Electron Energy	-8012.91924492176440	Eh
Two Electron Energy	3530.26646160263681	Eh
Potential Energy	-2821.89438705487782	Eh
Kinetic Energy	1410.25910019612002	Eh
Virial Ratio	2.00097583959036
CCSD Energy	-1417.27713684	Eh
CCSD(T) Energy	-1417.52695399
T1 diagnostic	0.010580633

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-19.826303702	19.588662645	-0.237641057
y	-3.564148126	2.908684207	-0.655463919
z	3.718492997	-3.266611148	0.451881849
μ [Debye]			2.111840177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1411.63528686	Eh
Final Single Point Energy	-1417.52695399	Eh
Nuclear Repulsion	3071.01749646	Eh
CCSD Energy	-1417.27713684	Eh
CCSD(T) Energy	-1417.52695399

Report data

This HTML file

Title:	/Microsolvation Furanylfentanyl_Nprot_H2O_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451678
Program:	Orca 6.0.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C24H33N2O5
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