/Microsolvation Furanylfentanyl_Oprot_H2O

JOB |

Atomic coordinates [Å]

58
/Microsolvation Furanylfentanyl_Oprot_H2O_1
O	1.701912	-2.021000	0.797764
O	4.276061	-2.631187	0.949800
N	-2.229211	-0.245057	0.038070
N	2.042587	-0.037317	-0.165617
C	0.567320	0.239410	-0.249243
C	-0.164704	-0.719112	-1.186509
C	-0.112282	0.340990	1.114171
C	-1.629029	-0.289253	-1.283045
C	-1.577917	0.723204	0.901153
C	-3.686586	-0.179323	0.041593
C	-4.323329	1.100578	-0.537916
C	2.888753	0.954182	-0.776170
C	2.548021	-1.122656	0.382272
C	-5.824513	1.029450	-0.469296
C	3.367943	0.742799	-2.061402
C	3.174503	2.122584	-0.082441
C	3.963843	-1.360964	0.532289
C	-6.559215	0.464072	-1.510938
C	-6.507885	1.474793	0.661680
C	4.168420	1.711387	-2.653028
C	3.974754	3.086571	-0.681979
C	5.120607	-0.631118	0.408238
C	4.475038	2.879150	-1.963237
C	-7.941041	0.347357	-1.427065
C	-7.889603	1.360442	0.750617
C	6.182835	-1.491652	0.768765
C	-8.610564	0.794731	-0.294269
C	5.615092	-2.687722	1.083341
H	0.538125	1.229079	-0.704252
H	-0.115051	-1.735850	-0.804626
H	0.295460	-0.695697	-2.176113
H	0.384925	1.097389	1.724363
H	-0.067576	-0.610115	1.638089
H	-2.177592	-1.007208	-1.892814
H	-1.683971	0.683155	-1.802177
H	-1.626852	1.748516	0.495438
H	-2.091509	0.736562	1.862564
H	-4.023524	-0.304162	1.072692
H	-4.060394	-1.041320	-0.514657
H	-3.970027	1.971016	0.018143
H	-4.007742	1.230930	-1.574747
H	3.124550	-0.171495	-2.584296
H	2.785548	2.267512	0.915868
H	-6.045262	0.119740	-2.400399
H	-5.953665	1.923719	1.477266
H	4.548674	1.554805	-3.652594
H	4.207432	3.997302	-0.148425
H	5.207396	0.394002	0.103613
H	5.098055	3.631169	-2.426591
H	-8.495444	-0.087664	-2.247792
H	-8.403778	1.717662	1.632788
H	7.231789	-1.254382	0.789518
H	-9.686532	0.708717	-0.228844
H	6.020468	-3.632213	1.400302
H	2.064814	-2.781644	1.335962
O	2.141739	-4.043216	2.366955
H	2.674736	-4.815592	2.157320
H	1.331350	-4.369522	2.771238

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	1.302135
O1	H55	0.999967
O2	C28	1.346861
O2	C17	1.373048
N3	C10	1.458861
N3	C8	1.451729
N3	C9	1.451422
N4	C5	1.503324
N4	C12	1.439389
N4	C13	1.316665
C5	H29	1.089647
C5	C7	1.526786
C5	C6	1.527446
C6	H30	1.087224
C6	H31	1.091611
C6	C8	1.529165
C7	H32	1.091645
C7	H33	1.086779
C7	C9	1.529559
C8	H34	1.090045
C8	H35	1.103673
C9	H36	1.103750
C9	H37	1.090076
C10	H38	1.091914
C10	H39	1.091872
C10	C11	1.542537
C11	H41	1.091607
C11	H40	1.091644
C11	C14	1.504434
C12	C15	1.387850
C12	C16	1.388552
C13	C17	1.443554
C14	C18	1.394438
C14	C19	1.394430
C15	C20	1.388866
C15	H42	1.081014
C16	C21	1.388927
C16	H43	1.081162
C17	C22	1.373378
C18	H44	1.083445
C18	C24	1.389280
C19	H45	1.083455
C19	C25	1.389291
C20	C23	1.390502
C20	H46	1.080853
C21	H47	1.080856
C21	C23	1.391017
C22	C26	1.413799
C22	H48	1.072940
C23	H49	1.080916
C24	H50	1.081757
C24	C27	1.389831
C25	H51	1.081761
C25	C27	1.389820
C26	H52	1.075654
C26	C28	1.360836
C27	H53	1.081382
C28	H54	1.075573
O56	H57	0.961560
O56	H58	0.962627

Total SCF energy

	Value	Units
Total Energy	-1266.68459379698675	Eh
Nuclear Repulsion	2660.26626392823709	Eh
Electronic Energy	-3926.95086022307805	Eh
One Electron Energy	-6986.09506387915098	Eh
Two Electron Energy	3059.14420365607293	Eh
Potential Energy	-2527.83877393252897	Eh
Kinetic Energy	1261.15418013554199	Eh
Virial Ratio	2.00438520027809

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-16.065332440	21.162337787	5.097005347
y	2.894910946	-4.837184130	-1.942273184
z	-0.544321101	1.393035698	0.848714597
μ [Debye]			14.031140550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1266.6845938	Eh
Dispersion correction	-0.12470032	Eh
Final Single Point Energy	-1266.80932425	Eh
Nuclear Repulsion	2660.26626393	Eh

JOB |

Atomic coordinates [Å]

58
/Microsolvation Furanylfentanyl_Oprot_H2O_1
O	1.701912	-2.021000	0.797764
O	4.276061	-2.631187	0.949800
N	-2.229211	-0.245057	0.038070
N	2.042587	-0.037317	-0.165617
C	0.567320	0.239410	-0.249243
C	-0.164704	-0.719112	-1.186509
C	-0.112282	0.340990	1.114171
C	-1.629029	-0.289253	-1.283045
C	-1.577917	0.723204	0.901153
C	-3.686586	-0.179323	0.041593
C	-4.323329	1.100578	-0.537916
C	2.888753	0.954182	-0.776170
C	2.548021	-1.122656	0.382272
C	-5.824513	1.029450	-0.469296
C	3.367943	0.742799	-2.061402
C	3.174503	2.122584	-0.082441
C	3.963843	-1.360964	0.532289
C	-6.559215	0.464072	-1.510938
C	-6.507885	1.474793	0.661680
C	4.168420	1.711387	-2.653028
C	3.974754	3.086571	-0.681979
C	5.120607	-0.631118	0.408238
C	4.475038	2.879150	-1.963237
C	-7.941041	0.347357	-1.427065
C	-7.889603	1.360442	0.750617
C	6.182835	-1.491652	0.768765
C	-8.610564	0.794731	-0.294269
C	5.615092	-2.687722	1.083341
H	0.538125	1.229079	-0.704252
H	-0.115051	-1.735850	-0.804626
H	0.295460	-0.695697	-2.176113
H	0.384925	1.097389	1.724363
H	-0.067576	-0.610115	1.638089
H	-2.177592	-1.007208	-1.892814
H	-1.683971	0.683155	-1.802177
H	-1.626852	1.748516	0.495438
H	-2.091509	0.736562	1.862564
H	-4.023524	-0.304162	1.072692
H	-4.060394	-1.041320	-0.514657
H	-3.970027	1.971016	0.018143
H	-4.007742	1.230930	-1.574747
H	3.124550	-0.171495	-2.584296
H	2.785548	2.267512	0.915868
H	-6.045262	0.119740	-2.400399
H	-5.953665	1.923719	1.477266
H	4.548674	1.554805	-3.652594
H	4.207432	3.997302	-0.148425
H	5.207396	0.394002	0.103613
H	5.098055	3.631169	-2.426591
H	-8.495444	-0.087664	-2.247792
H	-8.403778	1.717662	1.632788
H	7.231789	-1.254382	0.789518
H	-9.686532	0.708717	-0.228844
H	6.020468	-3.632213	1.400302
H	2.064814	-2.781644	1.335962
O	2.141739	-4.043216	2.366955
H	2.674736	-4.815592	2.157320
H	1.331350	-4.369522	2.771238

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	1.302135
O1	H55	0.999967
O2	C28	1.346861
O2	C17	1.373048
N3	C10	1.458861
N3	C8	1.451729
N3	C9	1.451422
N4	C5	1.503324
N4	C12	1.439389
N4	C13	1.316665
C5	H29	1.089647
C5	C7	1.526786
C5	C6	1.527446
C6	H30	1.087224
C6	H31	1.091611
C6	C8	1.529165
C7	H32	1.091645
C7	H33	1.086779
C7	C9	1.529559
C8	H34	1.090045
C8	H35	1.103673
C9	H36	1.103750
C9	H37	1.090076
C10	H38	1.091914
C10	H39	1.091872
C10	C11	1.542537
C11	H41	1.091607
C11	H40	1.091644
C11	C14	1.504434
C12	C15	1.387850
C12	C16	1.388552
C13	C17	1.443554
C14	C18	1.394438
C14	C19	1.394430
C15	C20	1.388866
C15	H42	1.081014
C16	C21	1.388927
C16	H43	1.081162
C17	C22	1.373378
C18	H44	1.083445
C18	C24	1.389280
C19	H45	1.083455
C19	C25	1.389291
C20	C23	1.390502
C20	H46	1.080853
C21	H47	1.080856
C21	C23	1.391017
C22	C26	1.413799
C22	H48	1.072940
C23	H49	1.080916
C24	H50	1.081757
C24	C27	1.389831
C25	H51	1.081761
C25	C27	1.389820
C26	H52	1.075654
C26	C28	1.360836
C27	H53	1.081382
C28	H54	1.075573
O56	H57	0.961560
O56	H58	0.962627

Total SCF energy

	Value	Units
Total Energy	-1266.68462392433958	Eh
Nuclear Repulsion	2660.11042078266973	Eh
Electronic Energy	-3926.79504734035936	Eh
One Electron Energy	-6985.78130882132882	Eh
Two Electron Energy	3058.98626148096946	Eh
Potential Energy	-2527.83800663243028	Eh
Kinetic Energy	1261.15338270809070	Eh
Virial Ratio	2.00438585923972

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-16.065332440	21.162339625	5.097007185
y	2.894910946	-4.837178587	-1.942267641
z	-0.544321101	1.393033195	0.848712094
μ [Debye]			14.031138930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1266.68462392	Eh
Dispersion correction	-0.12470032	Eh
Final Single Point Energy	-1266.80932425	Eh
Nuclear Repulsion	2660.11042078	Eh
Zero point vibrational energy	0.49174553	Eh


Total enthalpy	-1266.288872	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04547673	Eh
Rotational entropy	0.01755724	Eh
Translational entropy	0.02081143	Eh
Final entropy	0.0838454	Eh
Final Gibbs free energy	-1266.3727174	Eh

JOB |

Atomic coordinates [Å]

58
/Microsolvation Furanylfentanyl_Oprot_H2O_1
O	1.701912	-2.021000	0.797764
O	4.276061	-2.631187	0.949800
N	-2.229211	-0.245057	0.038070
N	2.042587	-0.037317	-0.165617
C	0.567320	0.239410	-0.249243
C	-0.164704	-0.719112	-1.186509
C	-0.112282	0.340990	1.114171
C	-1.629029	-0.289253	-1.283045
C	-1.577917	0.723204	0.901153
C	-3.686586	-0.179323	0.041593
C	-4.323329	1.100578	-0.537916
C	2.888753	0.954182	-0.776170
C	2.548021	-1.122656	0.382272
C	-5.824513	1.029450	-0.469296
C	3.367943	0.742799	-2.061402
C	3.174503	2.122584	-0.082441
C	3.963843	-1.360964	0.532289
C	-6.559215	0.464072	-1.510938
C	-6.507885	1.474793	0.661680
C	4.168420	1.711387	-2.653028
C	3.974754	3.086571	-0.681979
C	5.120607	-0.631118	0.408238
C	4.475038	2.879150	-1.963237
C	-7.941041	0.347357	-1.427065
C	-7.889603	1.360442	0.750617
C	6.182835	-1.491652	0.768765
C	-8.610564	0.794731	-0.294269
C	5.615092	-2.687722	1.083341
H	0.538125	1.229079	-0.704252
H	-0.115051	-1.735850	-0.804626
H	0.295460	-0.695697	-2.176113
H	0.384925	1.097389	1.724363
H	-0.067576	-0.610115	1.638089
H	-2.177592	-1.007208	-1.892814
H	-1.683971	0.683155	-1.802177
H	-1.626852	1.748516	0.495438
H	-2.091509	0.736562	1.862564
H	-4.023524	-0.304162	1.072692
H	-4.060394	-1.041320	-0.514657
H	-3.970027	1.971016	0.018143
H	-4.007742	1.230930	-1.574747
H	3.124550	-0.171495	-2.584296
H	2.785548	2.267512	0.915868
H	-6.045262	0.119740	-2.400399
H	-5.953665	1.923719	1.477266
H	4.548674	1.554805	-3.652594
H	4.207432	3.997302	-0.148425
H	5.207396	0.394002	0.103613
H	5.098055	3.631169	-2.426591
H	-8.495444	-0.087664	-2.247792
H	-8.403778	1.717662	1.632788
H	7.231789	-1.254382	0.789518
H	-9.686532	0.708717	-0.228844
H	6.020468	-3.632213	1.400302
H	2.064814	-2.781644	1.335962
O	2.141739	-4.043216	2.366955
H	2.674736	-4.815592	2.157320
H	1.331350	-4.369522	2.771238

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	1.302135
O1	H55	0.999967
O2	C28	1.346861
O2	C17	1.373048
N3	C10	1.458861
N3	C8	1.451729
N3	C9	1.451422
N4	C5	1.503324
N4	C12	1.439389
N4	C13	1.316665
C5	H29	1.089647
C5	C7	1.526786
C5	C6	1.527446
C6	H30	1.087224
C6	H31	1.091611
C6	C8	1.529165
C7	H32	1.091645
C7	H33	1.086779
C7	C9	1.529559
C8	H34	1.090045
C8	H35	1.103673
C9	H36	1.103750
C9	H37	1.090076
C10	H38	1.091914
C10	H39	1.091872
C10	C11	1.542537
C11	H41	1.091607
C11	H40	1.091644
C11	C14	1.504434
C12	C15	1.387850
C12	C16	1.388552
C13	C17	1.443554
C14	C18	1.394438
C14	C19	1.394430
C15	C20	1.388866
C15	H42	1.081014
C16	C21	1.388927
C16	H43	1.081162
C17	C22	1.373378
C18	H44	1.083445
C18	C24	1.389280
C19	H45	1.083455
C19	C25	1.389291
C20	C23	1.390502
C20	H46	1.080853
C21	H47	1.080856
C21	C23	1.391017
C22	C26	1.413799
C22	H48	1.072940
C23	H49	1.080916
C24	H50	1.081757
C24	C27	1.389831
C25	H51	1.081761
C25	C27	1.389820
C26	H52	1.075654
C26	C28	1.360836
C27	H53	1.081382
C28	H54	1.075573
O56	H57	0.961560
O56	H58	0.962627

Total SCF energy

	Value	Units
Total Energy	-1259.46384623699078	Eh
Nuclear Repulsion	2660.11042078266973	Eh
Electronic Energy	-3919.57426701966051	Eh
One Electron Energy	-6982.26108979103265	Eh
Two Electron Energy	3062.68682277137214	Eh
Potential Energy	-2517.70450501117739	Eh
Kinetic Energy	1258.24065877418639	Eh
Virial Ratio	2.00097214110375
CCSD Energy	-1264.55742832	Eh
CCSD(T) Energy	-1264.79090936
T1 diagnostic	0.011092883

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-16.065332440	21.412361551	5.347029111
y	2.894910946	-4.823014035	-1.928103089
z	-0.544321101	1.387083500	0.842762399
μ [Debye]			14.605621247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1259.46384624	Eh
Final Single Point Energy	-1264.79090936	Eh
Nuclear Repulsion	2660.11042078	Eh
CCSD Energy	-1264.55742832	Eh
CCSD(T) Energy	-1264.79090936

Report data

This HTML file

Title:	/Microsolvation Furanylfentanyl_Oprot_H2O_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451682
Program:	Orca 6.0.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C24H29N2O3
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