/Microsolvation Furanylfentanyl_Oprot_H2O

JOB |

Atomic coordinates [Å]

67
/Microsolvation Furanylfentanyl_Oprot_H2O_4
O	2.219667	-1.837833	0.861257
O	4.797036	-2.287740	0.934481
N	-1.842793	-0.296380	0.512163
N	2.376306	0.174379	-0.127832
C	0.901397	0.365708	-0.106848
C	0.134011	-0.689091	-0.905244
C	0.344637	0.502887	1.311299
C	-1.358531	-0.373776	-0.870394
C	-1.156350	0.768149	1.253169
C	-3.308852	-0.222016	0.610248
C	-3.993502	1.011115	-0.003953
C	3.148754	1.297028	-0.573964
C	2.938047	-0.951844	0.342743
C	-5.484258	0.934167	0.194481
C	3.265905	1.551039	-1.935352
C	3.744460	2.138607	0.357033
C	4.381853	-1.172092	0.252059
C	-6.293537	0.288359	-0.739178
C	-6.077109	1.460207	1.341445
C	4.002021	2.646721	-2.367255
C	4.483034	3.230617	-0.079763
C	5.459038	-0.606415	-0.376366
C	4.614894	3.483432	-1.440518
C	-7.662525	0.170996	-0.533599
C	-7.445681	1.345387	1.551464
C	6.583954	-1.413150	-0.065564
C	-8.242251	0.698579	0.614090
C	6.124019	-2.412243	0.732670
H	0.759434	1.322515	-0.610690
H	0.308939	-1.676489	-0.486962
H	0.479165	-0.695596	-1.940320
H	0.838441	1.330145	1.823429
H	0.536335	-0.408485	1.873075
H	-1.915779	-1.156783	-1.385124
H	-1.548685	0.566525	-1.405972
H	-1.339768	1.749061	0.793627
H	-1.567112	0.802743	2.262554
H	-3.568913	-0.272500	1.669957
H	-3.714327	-1.120958	0.141748
H	-3.607630	1.920123	0.459342
H	-3.767216	1.069407	-1.069393
H	2.797508	0.884447	-2.646443
H	3.640653	1.926623	1.412043
H	-5.850092	-0.117455	-1.640576
H	-5.463901	1.974083	2.072064
H	4.101202	2.843600	-3.425600
H	4.953231	3.883934	0.641883
H	5.458485	0.273881	-0.989918
H	5.190504	4.333698	-1.778709
H	-8.277150	-0.326188	-1.271870
H	-7.890780	1.766351	2.442915
H	7.598690	-1.266203	-0.391069
H	-9.308329	0.612677	0.773352
H	6.597581	-3.246299	1.218711
H	2.530054	-3.193053	1.060611
O	-1.410516	-2.641966	1.883703
H	-2.145783	-2.698712	2.498046
H	-1.528772	-1.797845	1.357654
O	0.093619	-4.785293	1.591720
H	-0.479319	-3.976639	1.676740
H	-0.356643	-5.394737	1.001354
O	4.236432	-5.063923	3.050366
H	4.181130	-4.767852	3.964211
H	4.486296	-5.992797	3.081615
O	2.511988	-4.242768	1.189106
H	1.530670	-4.518725	1.360762
H	3.120821	-4.537638	1.911432

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	1.252958
O2	C17	1.372132
O2	C28	1.348003
N3	C10	1.471217
N3	C8	1.466957
N3	C9	1.467486
N4	C12	1.433893
N4	C5	1.487415
N4	C13	1.343641
C5	H29	1.090637
C5	C7	1.529686
C5	C6	1.529352
C6	H31	1.091126
C6	C8	1.525883
C6	H30	1.086515
C7	C9	1.525354
C7	H33	1.087630
C7	H32	1.091089
C8	H34	1.090217
C8	H35	1.098712
C9	H36	1.098640
C9	H37	1.090312
C10	H38	1.092320
C10	H39	1.091787
C10	C11	1.538376
C11	H41	1.090764
C11	H40	1.090796
C11	C14	1.505872
C12	C16	1.389200
C12	C15	1.389828
C13	C17	1.463321
C14	C18	1.394173
C14	C19	1.394172
C15	C20	1.388858
C15	H42	1.081384
C16	H43	1.081092
C16	C21	1.388801
C17	C22	1.369393
C18	C24	1.389304
C18	H44	1.083442
C19	H45	1.083465
C19	C25	1.389346
C20	H46	1.081061
C20	C23	1.390877
C21	H47	1.081056
C21	C23	1.390308
C22	C26	1.418751
C22	H48	1.073018
C23	H49	1.081042
C24	C27	1.389826
C24	H50	1.081665
C25	H51	1.081669
C25	C27	1.389804
C26	H52	1.075749
C26	C28	1.359009
C27	H53	1.081326
C28	H54	1.075242
H55	O65	1.057705
O56	H58	1.001625
O56	H57	0.959820
O59	H60	0.994690
O59	H61	0.960567
O62	H63	0.962200
O62	H64	0.962401
O65	H66	1.033733
O65	H67	0.989637

Total SCF energy

	Value	Units
Total Energy	-1496.02529975186280	Eh
Nuclear Repulsion	3269.26814599117961	Eh
Electronic Energy	-4765.29344535386736	Eh
One Electron Energy	-8516.90853148153656	Eh
Two Electron Energy	3751.61508612766920	Eh
Potential Energy	-2985.69614088669277	Eh
Kinetic Energy	1489.67084113482997	Eh
Virial Ratio	2.00426567966665

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-17.009780709	19.868805761	2.859025051
y	-5.242615287	2.956508156	-2.286107131
z	4.035954149	-2.945589065	1.090365084
μ [Debye]			9.708605696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1496.02529975	Eh
Dispersion correction	-0.13841477	Eh
Final Single Point Energy	-1496.17477553	Eh
Nuclear Repulsion	3269.26814599	Eh

JOB |

Atomic coordinates [Å]

67
/Microsolvation Furanylfentanyl_Oprot_H2O_4
O	2.219667	-1.837833	0.861257
O	4.797036	-2.287740	0.934481
N	-1.842793	-0.296380	0.512163
N	2.376306	0.174379	-0.127832
C	0.901397	0.365708	-0.106848
C	0.134011	-0.689091	-0.905244
C	0.344637	0.502887	1.311299
C	-1.358531	-0.373776	-0.870394
C	-1.156350	0.768149	1.253169
C	-3.308852	-0.222016	0.610248
C	-3.993502	1.011115	-0.003953
C	3.148754	1.297028	-0.573964
C	2.938047	-0.951844	0.342743
C	-5.484258	0.934167	0.194481
C	3.265905	1.551039	-1.935352
C	3.744460	2.138607	0.357033
C	4.381853	-1.172092	0.252059
C	-6.293537	0.288359	-0.739178
C	-6.077109	1.460207	1.341445
C	4.002021	2.646721	-2.367255
C	4.483034	3.230617	-0.079763
C	5.459038	-0.606415	-0.376366
C	4.614894	3.483432	-1.440518
C	-7.662525	0.170996	-0.533599
C	-7.445681	1.345387	1.551464
C	6.583954	-1.413150	-0.065564
C	-8.242251	0.698579	0.614090
C	6.124019	-2.412243	0.732670
H	0.759434	1.322515	-0.610690
H	0.308939	-1.676489	-0.486962
H	0.479165	-0.695596	-1.940320
H	0.838441	1.330145	1.823429
H	0.536335	-0.408485	1.873075
H	-1.915779	-1.156783	-1.385124
H	-1.548685	0.566525	-1.405972
H	-1.339768	1.749061	0.793627
H	-1.567112	0.802743	2.262554
H	-3.568913	-0.272500	1.669957
H	-3.714327	-1.120958	0.141748
H	-3.607630	1.920123	0.459342
H	-3.767216	1.069407	-1.069393
H	2.797508	0.884447	-2.646443
H	3.640653	1.926623	1.412043
H	-5.850092	-0.117455	-1.640576
H	-5.463901	1.974083	2.072064
H	4.101202	2.843600	-3.425600
H	4.953231	3.883934	0.641883
H	5.458485	0.273881	-0.989918
H	5.190504	4.333698	-1.778709
H	-8.277150	-0.326188	-1.271870
H	-7.890780	1.766351	2.442915
H	7.598690	-1.266203	-0.391069
H	-9.308329	0.612677	0.773352
H	6.597581	-3.246299	1.218711
H	2.530054	-3.193053	1.060611
O	-1.410516	-2.641966	1.883703
H	-2.145783	-2.698712	2.498046
H	-1.528772	-1.797845	1.357654
O	0.093619	-4.785293	1.591720
H	-0.479319	-3.976639	1.676740
H	-0.356643	-5.394737	1.001354
O	4.236432	-5.063923	3.050366
H	4.181130	-4.767852	3.964211
H	4.486296	-5.992797	3.081615
O	2.511988	-4.242768	1.189106
H	1.530670	-4.518725	1.360762
H	3.120821	-4.537638	1.911432

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	1.252958
O2	C17	1.372132
O2	C28	1.348003
N3	C10	1.471217
N3	C8	1.466957
N3	C9	1.467486
N4	C12	1.433893
N4	C5	1.487415
N4	C13	1.343641
C5	H29	1.090637
C5	C7	1.529686
C5	C6	1.529352
C6	H31	1.091126
C6	C8	1.525883
C6	H30	1.086515
C7	C9	1.525354
C7	H33	1.087630
C7	H32	1.091089
C8	H34	1.090217
C8	H35	1.098712
C9	H36	1.098640
C9	H37	1.090312
C10	H38	1.092320
C10	H39	1.091787
C10	C11	1.538376
C11	H41	1.090764
C11	H40	1.090796
C11	C14	1.505872
C12	C16	1.389200
C12	C15	1.389828
C13	C17	1.463321
C14	C18	1.394173
C14	C19	1.394172
C15	C20	1.388858
C15	H42	1.081384
C16	H43	1.081092
C16	C21	1.388801
C17	C22	1.369393
C18	C24	1.389304
C18	H44	1.083442
C19	H45	1.083465
C19	C25	1.389346
C20	H46	1.081061
C20	C23	1.390877
C21	H47	1.081056
C21	C23	1.390308
C22	C26	1.418751
C22	H48	1.073018
C23	H49	1.081042
C24	C27	1.389826
C24	H50	1.081665
C25	H51	1.081669
C25	C27	1.389804
C26	H52	1.075749
C26	C28	1.359009
C27	H53	1.081326
C28	H54	1.075242
H55	O65	1.057705
O56	H58	1.001625
O56	H57	0.959820
O59	H60	0.994690
O59	H61	0.960567
O62	H63	0.962200
O62	H64	0.962401
O65	H66	1.033733
O65	H67	0.989637

Total SCF energy

	Value	Units
Total Energy	-1496.03636076511680	Eh
Nuclear Repulsion	3296.07601855202802	Eh
Electronic Energy	-4792.11238404895812	Eh
One Electron Energy	-8571.38167673126009	Eh
Two Electron Energy	3779.26929268230151	Eh
Potential Energy	-2985.70408815864266	Eh
Kinetic Energy	1489.66772739352587	Eh
Virial Ratio	2.00427520396292

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-17.009780709	19.868797217	2.859016508
y	-5.242615287	2.956500234	-2.286115053
z	4.035954149	-2.945592933	1.090361216
μ [Debye]			9.708598686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1496.03636077	Eh
Dispersion correction	-0.13841477	Eh
Final Single Point Energy	-1496.17477553	Eh
Nuclear Repulsion	3296.07601855	Eh
Zero point vibrational energy	0.56610866	Eh


Total enthalpy	-1495.57255493	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.05984532	Eh
Rotational entropy	0.01789286	Eh
Translational entropy	0.0209937	Eh
Final entropy	0.09873187	Eh
Final Gibbs free energy	-1495.67128681	Eh

JOB |

Atomic coordinates [Å]

67
/Microsolvation Furanylfentanyl_Oprot_H2O_4
O	2.219667	-1.837833	0.861257
O	4.797036	-2.287740	0.934481
N	-1.842793	-0.296380	0.512163
N	2.376306	0.174379	-0.127832
C	0.901397	0.365708	-0.106848
C	0.134011	-0.689091	-0.905244
C	0.344637	0.502887	1.311299
C	-1.358531	-0.373776	-0.870394
C	-1.156350	0.768149	1.253169
C	-3.308852	-0.222016	0.610248
C	-3.993502	1.011115	-0.003953
C	3.148754	1.297028	-0.573964
C	2.938047	-0.951844	0.342743
C	-5.484258	0.934167	0.194481
C	3.265905	1.551039	-1.935352
C	3.744460	2.138607	0.357033
C	4.381853	-1.172092	0.252059
C	-6.293537	0.288359	-0.739178
C	-6.077109	1.460207	1.341445
C	4.002021	2.646721	-2.367255
C	4.483034	3.230617	-0.079763
C	5.459038	-0.606415	-0.376366
C	4.614894	3.483432	-1.440518
C	-7.662525	0.170996	-0.533599
C	-7.445681	1.345387	1.551464
C	6.583954	-1.413150	-0.065564
C	-8.242251	0.698579	0.614090
C	6.124019	-2.412243	0.732670
H	0.759434	1.322515	-0.610690
H	0.308939	-1.676489	-0.486962
H	0.479165	-0.695596	-1.940320
H	0.838441	1.330145	1.823429
H	0.536335	-0.408485	1.873075
H	-1.915779	-1.156783	-1.385124
H	-1.548685	0.566525	-1.405972
H	-1.339768	1.749061	0.793627
H	-1.567112	0.802743	2.262554
H	-3.568913	-0.272500	1.669957
H	-3.714327	-1.120958	0.141748
H	-3.607630	1.920123	0.459342
H	-3.767216	1.069407	-1.069393
H	2.797508	0.884447	-2.646443
H	3.640653	1.926623	1.412043
H	-5.850092	-0.117455	-1.640576
H	-5.463901	1.974083	2.072064
H	4.101202	2.843600	-3.425600
H	4.953231	3.883934	0.641883
H	5.458485	0.273881	-0.989918
H	5.190504	4.333698	-1.778709
H	-8.277150	-0.326188	-1.271870
H	-7.890780	1.766351	2.442915
H	7.598690	-1.266203	-0.391069
H	-9.308329	0.612677	0.773352
H	6.597581	-3.246299	1.218711
H	2.530054	-3.193053	1.060611
O	-1.410516	-2.641966	1.883703
H	-2.145783	-2.698712	2.498046
H	-1.528772	-1.797845	1.357654
O	0.093619	-4.785293	1.591720
H	-0.479319	-3.976639	1.676740
H	-0.356643	-5.394737	1.001354
O	4.236432	-5.063923	3.050366
H	4.181130	-4.767852	3.964211
H	4.486296	-5.992797	3.081615
O	2.511988	-4.242768	1.189106
H	1.530670	-4.518725	1.360762
H	3.120821	-4.537638	1.911432

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	1.252958
O2	C17	1.372132
O2	C28	1.348003
N3	C10	1.471217
N3	C8	1.466957
N3	C9	1.467486
N4	C12	1.433893
N4	C5	1.487415
N4	C13	1.343641
C5	H29	1.090637
C5	C7	1.529686
C5	C6	1.529352
C6	H31	1.091126
C6	C8	1.525883
C6	H30	1.086515
C7	C9	1.525354
C7	H33	1.087630
C7	H32	1.091089
C8	H34	1.090217
C8	H35	1.098712
C9	H36	1.098640
C9	H37	1.090312
C10	H38	1.092320
C10	H39	1.091787
C10	C11	1.538376
C11	H41	1.090764
C11	H40	1.090796
C11	C14	1.505872
C12	C16	1.389200
C12	C15	1.389828
C13	C17	1.463321
C14	C18	1.394173
C14	C19	1.394172
C15	C20	1.388858
C15	H42	1.081384
C16	H43	1.081092
C16	C21	1.388801
C17	C22	1.369393
C18	C24	1.389304
C18	H44	1.083442
C19	H45	1.083465
C19	C25	1.389346
C20	H46	1.081061
C20	C23	1.390877
C21	H47	1.081056
C21	C23	1.390308
C22	C26	1.418751
C22	H48	1.073018
C23	H49	1.081042
C24	C27	1.389826
C24	H50	1.081665
C25	H51	1.081669
C25	C27	1.389804
C26	H52	1.075749
C26	C28	1.359009
C27	H53	1.081326
C28	H54	1.075242
H55	O65	1.057705
O56	H58	1.001625
O56	H57	0.959820
O59	H60	0.994690
O59	H61	0.960567
O62	H63	0.962200
O62	H64	0.962401
O65	H66	1.033733
O65	H67	0.989637

Total SCF energy

	Value	Units
Total Energy	-1487.68759675560659	Eh
Nuclear Repulsion	3296.07601855202802	Eh
Electronic Energy	-4783.76361530763461	Eh
One Electron Energy	-8567.89998721224401	Eh
Two Electron Energy	3784.13637190460940	Eh
Potential Energy	-2973.91308384396734	Eh
Kinetic Energy	1486.22548708836075	Eh
Virial Ratio	2.00098377378127
CCSD Energy	-1493.60988801	Eh
CCSD(T) Energy	-1493.8690717
T1 diagnostic	0.010602590

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-17.009780709	20.088764227	3.078983517
y	-5.242615287	2.914291965	-2.328323322
z	4.035954149	-2.980479005	1.055475144
μ [Debye]			10.172038298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1487.68759676	Eh
Final Single Point Energy	-1493.8690717	Eh
Nuclear Repulsion	3296.07601855	Eh
CCSD Energy	-1493.60988801	Eh
CCSD(T) Energy	-1493.8690717

Report data

This HTML file

Title:	/Microsolvation Furanylfentanyl_Oprot_H2O_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451685
Program:	Orca 6.0.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C24H35N2O6
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