/Microsolvation Furanylfentanyl_Oprot_H2O

JOB |

Atomic coordinates [Å]

64
/Microsolvation Furanylfentanyl_Oprot_H2O_3
O	2.237344	-1.844572	0.551818
O	4.804531	-2.319267	0.785292
N	-1.748053	-0.384261	0.199864
N	2.461300	0.258806	-0.209245
C	0.990401	0.460711	-0.237397
C	0.274566	-0.485240	-1.206972
C	0.368376	0.429183	1.161290
C	-1.230905	-0.247434	-1.171688
C	-1.140947	0.625607	1.080118
C	-3.222144	-0.395968	0.262986
C	-3.956859	0.868018	-0.210401
C	3.256626	1.323280	-0.745632
C	2.987502	-0.897540	0.250923
C	-5.445419	0.688370	-0.064022
C	3.767471	1.219126	-2.033537
C	3.483658	2.464856	0.014439
C	4.433879	-1.053221	0.411980
C	-6.197633	0.124221	-1.093242
C	-6.089501	1.034628	1.122837
C	4.529912	2.255830	-2.555709
C	4.242347	3.501432	-0.513651
C	5.551103	-0.261365	0.345413
C	4.770019	3.395338	-1.796104
C	-7.562085	-0.088963	-0.941630
C	-7.453792	0.823411	1.278932
C	6.654571	-1.080311	0.693769
C	-8.193557	0.259164	0.246508
C	6.141644	-2.313839	0.946023
H	0.870658	1.473670	-0.622980
H	0.488648	-1.517220	-0.944573
H	0.642669	-0.316000	-2.219902
H	0.802600	1.220899	1.773107
H	0.586838	-0.517393	1.647915
H	-1.737994	-0.977175	-1.802764
H	-1.462358	0.748057	-1.570477
H	-1.366316	1.636919	0.719430
H	-1.583853	0.528827	2.071585
H	-3.501197	-0.594880	1.300115
H	-3.565664	-1.246642	-0.328841
H	-3.631853	1.729554	0.374137
H	-3.712150	1.072268	-1.253355
H	3.580281	0.324301	-2.610717
H	3.084731	2.528312	1.017478
H	-5.714125	-0.140678	-2.025924
H	-5.521100	1.484292	1.928231
H	4.934665	2.174136	-3.554813
H	4.426902	4.387372	0.077790
H	5.591613	0.778249	0.084163
H	5.364255	4.201154	-2.203802
H	-8.132994	-0.520088	-1.752845
H	-7.940058	1.105570	2.202960
H	7.689141	-0.790278	0.746847
H	-9.256410	0.098889	0.364188
H	6.587274	-3.248765	1.235718
H	1.689687	-2.915115	1.423218
O	1.474694	-6.087656	1.476092
H	1.718353	-6.479949	0.632564
H	1.812247	-6.669876	2.163343
O	-1.205643	-2.829757	1.109196
H	-1.380316	-1.873792	0.767163
H	-1.986687	-3.129456	1.581112
O	1.041253	-3.531005	1.911413
H	1.236005	-4.487347	1.717756
H	0.071876	-3.260726	1.600482

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	1.245048
O2	C28	1.346750
O2	C17	1.370991
N3	C10	1.475488
N3	C8	1.472182
N3	C9	1.470802
N4	C5	1.484959
N4	C12	1.432955
N4	C13	1.351214
C5	H29	1.090458
C5	C7	1.531089
C5	C6	1.532096
C6	H31	1.090949
C6	C8	1.524546
C6	H30	1.086125
C7	C9	1.524214
C7	H33	1.086525
C7	H32	1.090727
C8	H34	1.089917
C8	H35	1.097090
C9	H36	1.097105
C9	H37	1.090201
C10	H38	1.092279
C10	H39	1.091747
C10	C11	1.536737
C11	H41	1.090575
C11	H40	1.090669
C11	C14	1.506490
C12	C15	1.389428
C12	C16	1.390125
C13	C17	1.463620
C14	C18	1.394053
C14	C19	1.394048
C15	C20	1.388789
C15	H42	1.081152
C16	C21	1.388876
C16	H43	1.081322
C17	C22	1.371006
C18	H44	1.083442
C18	C24	1.389303
C19	H45	1.083484
C19	C25	1.389341
C20	C23	1.390370
C20	H46	1.081068
C21	H47	1.081089
C21	C23	1.390820
C22	C26	1.417627
C22	H48	1.072702
C23	H49	1.081052
C24	H50	1.081608
C24	C27	1.389828
C25	H51	1.081617
C25	C27	1.389794
C26	H52	1.075766
C26	C28	1.359528
C27	H53	1.081292
C28	H54	1.075451
H55	O62	1.018882
O56	H58	0.961892
O56	H57	0.961667
O59	H60	1.030226
O59	H61	0.960497
O62	H63	0.994998
O62	H64	1.053290

Total SCF energy

	Value	Units
Total Energy	-1419.57742479233480	Eh
Nuclear Repulsion	3066.85791737195359	Eh
Electronic Energy	-4486.43534281085067	Eh
One Electron Energy	-8008.08589280163869	Eh
Two Electron Energy	3521.65054999078802	Eh
Potential Energy	-2833.10659327567191	Eh
Kinetic Energy	1413.52916848333689	Eh
Virial Ratio	2.00427883374737

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-19.145338379	20.975688493	1.830350113
y	-3.307079688	0.789089263	-2.517990425
z	1.404618654	-0.786611776	0.618006878
μ [Debye]			8.066911572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1419.57742479	Eh
Dispersion correction	-0.13521649	Eh
Final Single Point Energy	-1419.72179852	Eh
Nuclear Repulsion	3066.85791737	Eh

JOB |

Atomic coordinates [Å]

64
/Microsolvation Furanylfentanyl_Oprot_H2O_3
O	2.237344	-1.844572	0.551818
O	4.804531	-2.319267	0.785292
N	-1.748053	-0.384261	0.199864
N	2.461300	0.258806	-0.209245
C	0.990401	0.460711	-0.237397
C	0.274566	-0.485240	-1.206972
C	0.368376	0.429183	1.161290
C	-1.230905	-0.247434	-1.171688
C	-1.140947	0.625607	1.080118
C	-3.222144	-0.395968	0.262986
C	-3.956859	0.868018	-0.210401
C	3.256626	1.323280	-0.745632
C	2.987502	-0.897540	0.250923
C	-5.445419	0.688370	-0.064022
C	3.767471	1.219126	-2.033537
C	3.483658	2.464856	0.014439
C	4.433879	-1.053221	0.411980
C	-6.197633	0.124221	-1.093242
C	-6.089501	1.034628	1.122837
C	4.529912	2.255830	-2.555709
C	4.242347	3.501432	-0.513651
C	5.551103	-0.261365	0.345413
C	4.770019	3.395338	-1.796104
C	-7.562085	-0.088963	-0.941630
C	-7.453792	0.823411	1.278932
C	6.654571	-1.080311	0.693769
C	-8.193557	0.259164	0.246508
C	6.141644	-2.313839	0.946023
H	0.870658	1.473670	-0.622980
H	0.488648	-1.517220	-0.944573
H	0.642669	-0.316000	-2.219902
H	0.802600	1.220899	1.773107
H	0.586838	-0.517393	1.647915
H	-1.737994	-0.977175	-1.802764
H	-1.462358	0.748057	-1.570477
H	-1.366316	1.636919	0.719430
H	-1.583853	0.528827	2.071585
H	-3.501197	-0.594880	1.300115
H	-3.565664	-1.246642	-0.328841
H	-3.631853	1.729554	0.374137
H	-3.712150	1.072268	-1.253355
H	3.580281	0.324301	-2.610717
H	3.084731	2.528312	1.017478
H	-5.714125	-0.140678	-2.025924
H	-5.521100	1.484292	1.928231
H	4.934665	2.174136	-3.554813
H	4.426902	4.387372	0.077790
H	5.591613	0.778249	0.084163
H	5.364255	4.201154	-2.203802
H	-8.132994	-0.520088	-1.752845
H	-7.940058	1.105570	2.202960
H	7.689141	-0.790278	0.746847
H	-9.256410	0.098889	0.364188
H	6.587274	-3.248765	1.235718
H	1.689687	-2.915115	1.423218
O	1.474694	-6.087656	1.476092
H	1.718353	-6.479949	0.632564
H	1.812247	-6.669876	2.163343
O	-1.205643	-2.829757	1.109196
H	-1.380316	-1.873792	0.767163
H	-1.986687	-3.129456	1.581112
O	1.041253	-3.531005	1.911413
H	1.236005	-4.487347	1.717756
H	0.071876	-3.260726	1.600482

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	1.245048
O2	C28	1.346750
O2	C17	1.370991
N3	C10	1.475488
N3	C8	1.472182
N3	C9	1.470802
N4	C5	1.484959
N4	C12	1.432955
N4	C13	1.351214
C5	H29	1.090458
C5	C7	1.531089
C5	C6	1.532096
C6	H31	1.090949
C6	C8	1.524546
C6	H30	1.086125
C7	C9	1.524214
C7	H33	1.086525
C7	H32	1.090727
C8	H34	1.089917
C8	H35	1.097090
C9	H36	1.097105
C9	H37	1.090201
C10	H38	1.092279
C10	H39	1.091747
C10	C11	1.536737
C11	H41	1.090575
C11	H40	1.090669
C11	C14	1.506490
C12	C15	1.389428
C12	C16	1.390125
C13	C17	1.463620
C14	C18	1.394053
C14	C19	1.394048
C15	C20	1.388789
C15	H42	1.081152
C16	C21	1.388876
C16	H43	1.081322
C17	C22	1.371006
C18	H44	1.083442
C18	C24	1.389303
C19	H45	1.083484
C19	C25	1.389341
C20	C23	1.390370
C20	H46	1.081068
C21	H47	1.081089
C21	C23	1.390820
C22	C26	1.417627
C22	H48	1.072702
C23	H49	1.081052
C24	H50	1.081608
C24	C27	1.389828
C25	H51	1.081617
C25	C27	1.389794
C26	H52	1.075766
C26	C28	1.359528
C27	H53	1.081292
C28	H54	1.075451
H55	O62	1.018882
O56	H58	0.961892
O56	H57	0.961667
O59	H60	1.030226
O59	H61	0.960497
O62	H63	0.994998
O62	H64	1.053290

Total SCF energy

	Value	Units
Total Energy	-1419.58658203483333	Eh
Nuclear Repulsion	3088.45613472113246	Eh
Electronic Energy	-4508.04271356351273	Eh
One Electron Energy	-8051.76518754830431	Eh
Two Electron Energy	3543.72247398479112	Eh
Potential Energy	-2833.08207580687576	Eh
Kinetic Energy	1413.49549377204266	Eh
Virial Ratio	2.00430923783601

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-19.145338379	20.975703708	1.830365329
y	-3.307079688	0.789053098	-2.518026590
z	1.404618654	-0.786605835	0.618012819
μ [Debye]			8.067009749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1419.58658203	Eh
Dispersion correction	-0.13521649	Eh
Final Single Point Energy	-1419.72179852	Eh
Nuclear Repulsion	3088.45613472	Eh
Zero point vibrational energy	0.54097584	Eh


Total enthalpy	-1419.14743615	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.05469938	Eh
Rotational entropy	0.01777939	Eh
Translational entropy	0.02093551	Eh
Final entropy	0.09341428	Eh
Final Gibbs free energy	-1419.24085043	Eh

JOB |

Atomic coordinates [Å]

64
/Microsolvation Furanylfentanyl_Oprot_H2O_3
O	2.237344	-1.844572	0.551818
O	4.804531	-2.319267	0.785292
N	-1.748053	-0.384261	0.199864
N	2.461300	0.258806	-0.209245
C	0.990401	0.460711	-0.237397
C	0.274566	-0.485240	-1.206972
C	0.368376	0.429183	1.161290
C	-1.230905	-0.247434	-1.171688
C	-1.140947	0.625607	1.080118
C	-3.222144	-0.395968	0.262986
C	-3.956859	0.868018	-0.210401
C	3.256626	1.323280	-0.745632
C	2.987502	-0.897540	0.250923
C	-5.445419	0.688370	-0.064022
C	3.767471	1.219126	-2.033537
C	3.483658	2.464856	0.014439
C	4.433879	-1.053221	0.411980
C	-6.197633	0.124221	-1.093242
C	-6.089501	1.034628	1.122837
C	4.529912	2.255830	-2.555709
C	4.242347	3.501432	-0.513651
C	5.551103	-0.261365	0.345413
C	4.770019	3.395338	-1.796104
C	-7.562085	-0.088963	-0.941630
C	-7.453792	0.823411	1.278932
C	6.654571	-1.080311	0.693769
C	-8.193557	0.259164	0.246508
C	6.141644	-2.313839	0.946023
H	0.870658	1.473670	-0.622980
H	0.488648	-1.517220	-0.944573
H	0.642669	-0.316000	-2.219902
H	0.802600	1.220899	1.773107
H	0.586838	-0.517393	1.647915
H	-1.737994	-0.977175	-1.802764
H	-1.462358	0.748057	-1.570477
H	-1.366316	1.636919	0.719430
H	-1.583853	0.528827	2.071585
H	-3.501197	-0.594880	1.300115
H	-3.565664	-1.246642	-0.328841
H	-3.631853	1.729554	0.374137
H	-3.712150	1.072268	-1.253355
H	3.580281	0.324301	-2.610717
H	3.084731	2.528312	1.017478
H	-5.714125	-0.140678	-2.025924
H	-5.521100	1.484292	1.928231
H	4.934665	2.174136	-3.554813
H	4.426902	4.387372	0.077790
H	5.591613	0.778249	0.084163
H	5.364255	4.201154	-2.203802
H	-8.132994	-0.520088	-1.752845
H	-7.940058	1.105570	2.202960
H	7.689141	-0.790278	0.746847
H	-9.256410	0.098889	0.364188
H	6.587274	-3.248765	1.235718
H	1.689687	-2.915115	1.423218
O	1.474694	-6.087656	1.476092
H	1.718353	-6.479949	0.632564
H	1.812247	-6.669876	2.163343
O	-1.205643	-2.829757	1.109196
H	-1.380316	-1.873792	0.767163
H	-1.986687	-3.129456	1.581112
O	1.041253	-3.531005	1.911413
H	1.236005	-4.487347	1.717756
H	0.071876	-3.260726	1.600482

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	1.245048
O2	C28	1.346750
O2	C17	1.370991
N3	C10	1.475488
N3	C8	1.472182
N3	C9	1.470802
N4	C5	1.484959
N4	C12	1.432955
N4	C13	1.351214
C5	H29	1.090458
C5	C7	1.531089
C5	C6	1.532096
C6	H31	1.090949
C6	C8	1.524546
C6	H30	1.086125
C7	C9	1.524214
C7	H33	1.086525
C7	H32	1.090727
C8	H34	1.089917
C8	H35	1.097090
C9	H36	1.097105
C9	H37	1.090201
C10	H38	1.092279
C10	H39	1.091747
C10	C11	1.536737
C11	H41	1.090575
C11	H40	1.090669
C11	C14	1.506490
C12	C15	1.389428
C12	C16	1.390125
C13	C17	1.463620
C14	C18	1.394053
C14	C19	1.394048
C15	C20	1.388789
C15	H42	1.081152
C16	C21	1.388876
C16	H43	1.081322
C17	C22	1.371006
C18	H44	1.083442
C18	C24	1.389303
C19	H45	1.083484
C19	C25	1.389341
C20	C23	1.390370
C20	H46	1.081068
C21	H47	1.081089
C21	C23	1.390820
C22	C26	1.417627
C22	H48	1.072702
C23	H49	1.081052
C24	H50	1.081608
C24	C27	1.389828
C25	H51	1.081617
C25	C27	1.389794
C26	H52	1.075766
C26	C28	1.359528
C27	H53	1.081292
C28	H54	1.075451
H55	O62	1.018882
O56	H58	0.961892
O56	H57	0.961667
O59	H60	1.030226
O59	H61	0.960497
O62	H63	0.994998
O62	H64	1.053290

Total SCF energy

	Value	Units
Total Energy	-1411.60922083647301	Eh
Nuclear Repulsion	3088.45613472113246	Eh
Electronic Energy	-4500.06535555760547	Eh
One Electron Energy	-8048.26077048396473	Eh
Two Electron Energy	3548.19541492635926	Eh
Potential Energy	-2821.82736219222170	Eh
Kinetic Energy	1410.21814135574846	Eh
Virial Ratio	2.00098642858146
CCSD Energy	-1417.25926484	Eh
CCSD(T) Energy	-1417.5106748
T1 diagnostic	0.010680953

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-19.145338379	21.182827989	2.037489610
y	-3.307079688	0.778937287	-2.528142400
z	1.404618654	-0.745784274	0.658834380
μ [Debye]			8.421345663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1411.60922084	Eh
Final Single Point Energy	-1417.5106748	Eh
Nuclear Repulsion	3088.45613472	Eh
CCSD Energy	-1417.25926484	Eh
CCSD(T) Energy	-1417.5106748

Report data

This HTML file

Title:	/Microsolvation Furanylfentanyl_Oprot_H2O_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451684
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