/Microsolvation Furanylfentanyl_Nprot_H2O

JOB |

Atomic coordinates [Å]

58
/Microsolvation Furanylfentanyl_Nprot_H2O_1
O	1.679397	-1.680240	1.082115
O	4.187847	-2.321401	1.541034
N	-2.036213	-0.253129	0.155242
N	2.162072	0.088372	-0.262189
C	0.736632	0.397443	-0.467865
C	-0.004784	-0.750970	-1.168445
C	0.069595	0.854503	0.840654
C	-1.505439	-0.512445	-1.224035
C	-1.436068	1.009833	0.700602
C	-3.537499	-0.299609	0.247650
C	-4.275116	0.761386	-0.563711
C	3.093618	1.071991	-0.729720
C	2.524331	-0.988793	0.503383
C	-5.763460	0.590722	-0.374212
C	3.365392	1.171103	-2.089789
C	3.697498	1.939966	0.172638
C	3.939905	-1.351381	0.608907
C	-6.491901	-0.244780	-1.218310
C	-6.419951	1.232173	0.674077
C	4.255706	2.134534	-2.546109
C	4.593378	2.896442	-0.286306
C	5.109381	-1.037426	-0.034612
C	4.874229	2.993922	-1.644462
C	-7.853230	-0.436595	-1.018850
C	-7.781114	1.042262	0.876084
C	6.118796	-1.855089	0.532106
C	-8.499728	0.205760	0.030318
C	5.501121	-2.606335	1.483718
H	0.730491	1.247854	-1.149886
H	0.192057	-1.691674	-0.664220
H	0.366457	-0.847477	-2.188668
H	0.488391	1.816398	1.136932
H	0.288389	0.148317	1.635604
H	-2.025511	-1.382870	-1.618580
H	-1.761523	0.350144	-1.836976
H	-1.702602	1.814754	0.017810
H	-1.901427	1.204815	1.664448
H	-3.779957	-0.207057	1.305263
H	-3.831873	-1.297289	-0.074993
H	-3.977098	1.759476	-0.241606
H	-4.027879	0.668917	-1.621598
H	2.899227	0.480945	-2.780062
H	3.481462	1.847689	1.228062
H	-5.996555	-0.740049	-2.044901
H	-5.868181	1.894347	1.330571
H	4.474355	2.206910	-3.602399
H	5.071087	3.565052	0.416171
H	5.241699	-0.316715	-0.818698
H	5.572662	3.738455	-2.000070
H	-8.409338	-1.081172	-1.685533
H	-8.280961	1.551786	1.688325
H	7.161831	-1.879212	0.269964
H	-9.560039	0.060840	0.183780
H	5.853130	-3.352430	2.173734
H	-1.687771	-1.033138	0.760185
O	-0.883899	-2.152374	1.734563
H	0.086970	-2.105205	1.603974
H	-1.082076	-2.959986	2.213659

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	1.235695
O2	C28	1.345051
O2	C17	1.367945
N3	H55	1.046796
N3	C10	1.504845
N3	C8	1.500457
N3	C9	1.500888
N4	C5	1.472992
N4	C13	1.370261
N4	C12	1.433133
C5	H29	1.090133
C5	C7	1.538202
C5	C6	1.536022
C6	C8	1.520510
C6	H31	1.089949
C6	H30	1.085317
C7	C9	1.520119
C7	H32	1.090143
C7	H33	1.085594
C8	H34	1.088017
C8	H35	1.088731
C9	H37	1.087923
C9	H36	1.088643
C10	H39	1.089091
C10	H38	1.088989
C10	C11	1.525810
C11	H41	1.090322
C11	C14	1.510034
C11	H40	1.090298
C12	C16	1.390073
C12	C15	1.390493
C13	C17	1.465079
C14	C19	1.393323
C14	C18	1.393266
C15	C20	1.388915
C15	H42	1.081714
C16	C21	1.388552
C16	H43	1.081252
C17	C22	1.371262
C18	H44	1.083472
C18	C24	1.389170
C19	C25	1.389114
C19	H45	1.083471
C20	H46	1.081108
C20	C23	1.390714
C21	H47	1.081073
C21	C23	1.390312
C22	C26	1.417272
C22	H48	1.073184
C23	H49	1.081016
C24	H50	1.081296
C24	C27	1.389724
C25	H51	1.081294
C25	C27	1.389770
C26	C28	1.360683
C26	H52	1.075743
C27	H53	1.081116
C28	H54	1.075495
O56	H57	0.980747
O56	H58	0.959710

Total SCF energy

	Value	Units
Total Energy	-1266.70967785391076	Eh
Nuclear Repulsion	2699.29607449011883	Eh
Electronic Energy	-3966.00575442459103	Eh
One Electron Energy	-7063.53694409162563	Eh
Two Electron Energy	3097.53118966703460	Eh
Potential Energy	-2527.88989330836284	Eh
Kinetic Energy	1261.18021545445231	Eh
Virial Ratio	2.00438435548838

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-19.927768366	19.134559779	-0.793208587
y	4.793493983	-4.525522774	0.267971209
z	-3.171307562	2.836250780	-0.335056782
μ [Debye]			2.292205045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1266.70967785	Eh
Dispersion correction	-0.12961741	Eh
Final Single Point Energy	-1266.83929505	Eh
Nuclear Repulsion	2699.29607449	Eh

JOB |

Atomic coordinates [Å]

58
/Microsolvation Furanylfentanyl_Nprot_H2O_1
O	1.679397	-1.680240	1.082115
O	4.187847	-2.321401	1.541034
N	-2.036213	-0.253129	0.155242
N	2.162072	0.088372	-0.262189
C	0.736632	0.397443	-0.467865
C	-0.004784	-0.750970	-1.168445
C	0.069595	0.854503	0.840654
C	-1.505439	-0.512445	-1.224035
C	-1.436068	1.009833	0.700602
C	-3.537499	-0.299609	0.247650
C	-4.275116	0.761386	-0.563711
C	3.093618	1.071991	-0.729720
C	2.524331	-0.988793	0.503383
C	-5.763460	0.590722	-0.374212
C	3.365392	1.171103	-2.089789
C	3.697498	1.939966	0.172638
C	3.939905	-1.351381	0.608907
C	-6.491901	-0.244780	-1.218310
C	-6.419951	1.232173	0.674077
C	4.255706	2.134534	-2.546109
C	4.593378	2.896442	-0.286306
C	5.109381	-1.037426	-0.034612
C	4.874229	2.993922	-1.644462
C	-7.853230	-0.436595	-1.018850
C	-7.781114	1.042262	0.876084
C	6.118796	-1.855089	0.532106
C	-8.499728	0.205760	0.030318
C	5.501121	-2.606335	1.483718
H	0.730491	1.247854	-1.149886
H	0.192057	-1.691674	-0.664220
H	0.366457	-0.847477	-2.188668
H	0.488391	1.816398	1.136932
H	0.288389	0.148317	1.635604
H	-2.025511	-1.382870	-1.618580
H	-1.761523	0.350144	-1.836976
H	-1.702602	1.814754	0.017810
H	-1.901427	1.204815	1.664448
H	-3.779957	-0.207057	1.305263
H	-3.831873	-1.297289	-0.074993
H	-3.977098	1.759476	-0.241606
H	-4.027879	0.668917	-1.621598
H	2.899227	0.480945	-2.780062
H	3.481462	1.847689	1.228062
H	-5.996555	-0.740049	-2.044901
H	-5.868181	1.894347	1.330571
H	4.474355	2.206910	-3.602399
H	5.071087	3.565052	0.416171
H	5.241699	-0.316715	-0.818698
H	5.572662	3.738455	-2.000070
H	-8.409338	-1.081172	-1.685533
H	-8.280961	1.551786	1.688325
H	7.161831	-1.879212	0.269964
H	-9.560039	0.060840	0.183780
H	5.853130	-3.352430	2.173734
H	-1.687771	-1.033138	0.760185
O	-0.883899	-2.152374	1.734563
H	0.086970	-2.105205	1.603974
H	-1.082076	-2.959986	2.213659

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	1.235695
O2	C28	1.345051
O2	C17	1.367945
N3	H55	1.046796
N3	C10	1.504845
N3	C8	1.500457
N3	C9	1.500888
N4	C5	1.472992
N4	C13	1.370261
N4	C12	1.433133
C5	H29	1.090133
C5	C7	1.538202
C5	C6	1.536022
C6	C8	1.520510
C6	H31	1.089949
C6	H30	1.085317
C7	C9	1.520119
C7	H32	1.090143
C7	H33	1.085594
C8	H34	1.088017
C8	H35	1.088731
C9	H37	1.087923
C9	H36	1.088643
C10	H39	1.089091
C10	H38	1.088989
C10	C11	1.525810
C11	H41	1.090322
C11	C14	1.510034
C11	H40	1.090298
C12	C16	1.390073
C12	C15	1.390493
C13	C17	1.465079
C14	C19	1.393323
C14	C18	1.393266
C15	C20	1.388915
C15	H42	1.081714
C16	C21	1.388552
C16	H43	1.081252
C17	C22	1.371262
C18	H44	1.083472
C18	C24	1.389170
C19	C25	1.389114
C19	H45	1.083471
C20	H46	1.081108
C20	C23	1.390714
C21	H47	1.081073
C21	C23	1.390312
C22	C26	1.417272
C22	H48	1.073184
C23	H49	1.081016
C24	H50	1.081296
C24	C27	1.389724
C25	H51	1.081294
C25	C27	1.389770
C26	C28	1.360683
C26	H52	1.075743
C27	H53	1.081116
C28	H54	1.075495
O56	H57	0.980747
O56	H58	0.959710

Total SCF energy

	Value	Units
Total Energy	-1266.70967763521503	Eh
Nuclear Repulsion	2699.30157086690224	Eh
Electronic Energy	-3966.01125057093896	Eh
One Electron Energy	-7063.54736168498584	Eh
Two Electron Energy	3097.53611111404689	Eh
Potential Energy	-2527.89021246912853	Eh
Kinetic Energy	1261.18053483391350	Eh
Virial Ratio	2.00438410096619

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-19.927768366	19.134574310	-0.793194056
y	4.793493983	-4.525519381	0.267974601
z	-3.171307562	2.836254621	-0.335052940
μ [Debye]			2.292171494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1266.70967764	Eh
Dispersion correction	-0.12961741	Eh
Final Single Point Energy	-1266.83929504	Eh
Nuclear Repulsion	2699.30157087	Eh
Zero point vibrational energy	0.49574896	Eh


Total enthalpy	-1266.31578471	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0432458	Eh
Rotational entropy	0.01745972	Eh
Translational entropy	0.02081143	Eh
Final entropy	0.08151695	Eh
Final Gibbs free energy	-1266.39730166	Eh

JOB |

Atomic coordinates [Å]

58
/Microsolvation Furanylfentanyl_Nprot_H2O_1
O	1.679397	-1.680240	1.082115
O	4.187847	-2.321401	1.541034
N	-2.036213	-0.253129	0.155242
N	2.162072	0.088372	-0.262189
C	0.736632	0.397443	-0.467865
C	-0.004784	-0.750970	-1.168445
C	0.069595	0.854503	0.840654
C	-1.505439	-0.512445	-1.224035
C	-1.436068	1.009833	0.700602
C	-3.537499	-0.299609	0.247650
C	-4.275116	0.761386	-0.563711
C	3.093618	1.071991	-0.729720
C	2.524331	-0.988793	0.503383
C	-5.763460	0.590722	-0.374212
C	3.365392	1.171103	-2.089789
C	3.697498	1.939966	0.172638
C	3.939905	-1.351381	0.608907
C	-6.491901	-0.244780	-1.218310
C	-6.419951	1.232173	0.674077
C	4.255706	2.134534	-2.546109
C	4.593378	2.896442	-0.286306
C	5.109381	-1.037426	-0.034612
C	4.874229	2.993922	-1.644462
C	-7.853230	-0.436595	-1.018850
C	-7.781114	1.042262	0.876084
C	6.118796	-1.855089	0.532106
C	-8.499728	0.205760	0.030318
C	5.501121	-2.606335	1.483718
H	0.730491	1.247854	-1.149886
H	0.192057	-1.691674	-0.664220
H	0.366457	-0.847477	-2.188668
H	0.488391	1.816398	1.136932
H	0.288389	0.148317	1.635604
H	-2.025511	-1.382870	-1.618580
H	-1.761523	0.350144	-1.836976
H	-1.702602	1.814754	0.017810
H	-1.901427	1.204815	1.664448
H	-3.779957	-0.207057	1.305263
H	-3.831873	-1.297289	-0.074993
H	-3.977098	1.759476	-0.241606
H	-4.027879	0.668917	-1.621598
H	2.899227	0.480945	-2.780062
H	3.481462	1.847689	1.228062
H	-5.996555	-0.740049	-2.044901
H	-5.868181	1.894347	1.330571
H	4.474355	2.206910	-3.602399
H	5.071087	3.565052	0.416171
H	5.241699	-0.316715	-0.818698
H	5.572662	3.738455	-2.000070
H	-8.409338	-1.081172	-1.685533
H	-8.280961	1.551786	1.688325
H	7.161831	-1.879212	0.269964
H	-9.560039	0.060840	0.183780
H	5.853130	-3.352430	2.173734
H	-1.687771	-1.033138	0.760185
O	-0.883899	-2.152374	1.734563
H	0.086970	-2.105205	1.603974
H	-1.082076	-2.959986	2.213659

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	1.235695
O2	C28	1.345051
O2	C17	1.367945
N3	H55	1.046796
N3	C10	1.504845
N3	C8	1.500457
N3	C9	1.500888
N4	C5	1.472992
N4	C13	1.370261
N4	C12	1.433133
C5	H29	1.090133
C5	C7	1.538202
C5	C6	1.536022
C6	C8	1.520510
C6	H31	1.089949
C6	H30	1.085317
C7	C9	1.520119
C7	H32	1.090143
C7	H33	1.085594
C8	H34	1.088017
C8	H35	1.088731
C9	H37	1.087923
C9	H36	1.088643
C10	H39	1.089091
C10	H38	1.088989
C10	C11	1.525810
C11	H41	1.090322
C11	C14	1.510034
C11	H40	1.090298
C12	C16	1.390073
C12	C15	1.390493
C13	C17	1.465079
C14	C19	1.393323
C14	C18	1.393266
C15	C20	1.388915
C15	H42	1.081714
C16	C21	1.388552
C16	H43	1.081252
C17	C22	1.371262
C18	H44	1.083472
C18	C24	1.389170
C19	C25	1.389114
C19	H45	1.083471
C20	H46	1.081108
C20	C23	1.390714
C21	H47	1.081073
C21	C23	1.390312
C22	C26	1.417272
C22	H48	1.073184
C23	H49	1.081016
C24	H50	1.081296
C24	C27	1.389724
C25	H51	1.081294
C25	C27	1.389770
C26	C28	1.360683
C26	H52	1.075743
C27	H53	1.081116
C28	H54	1.075495
O56	H57	0.980747
O56	H58	0.959710

Total SCF energy

	Value	Units
Total Energy	-1259.48787874814934	Eh
Nuclear Repulsion	2699.30157086690224	Eh
Electronic Energy	-3958.78944961505158	Eh
One Electron Energy	-7059.96252663642190	Eh
Two Electron Energy	3101.17307702137032	Eh
Potential Energy	-2517.74538966996079	Eh
Kinetic Energy	1258.25751092181144	Eh
Virial Ratio	2.00097783467665
CCSD Energy	-1264.58720315	Eh
CCSD(T) Energy	-1264.82107583
T1 diagnostic	0.010836034

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-19.927768366	19.240520241	-0.687248125
y	4.793493983	-4.482136141	0.311357841
z	-3.171307562	2.769236008	-0.402071554
μ [Debye]			2.173074111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1259.48787875	Eh
Final Single Point Energy	-1264.82107583	Eh
Nuclear Repulsion	2699.30157087	Eh
CCSD Energy	-1264.58720315	Eh
CCSD(T) Energy	-1264.82107583

Report data

This HTML file

Title:	/Microsolvation Furanylfentanyl_Nprot_H2O_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451676
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