/Microsolvation Furanylfentanyl_Oprot_H2O

JOB |

Atomic coordinates [Å]

61
/Microsolvation Furanylfentanyl_Oprot_H2O_2
O	1.612649	-1.928118	0.226842
O	4.083362	-2.653136	0.791614
N	-2.065958	-0.224812	-0.043382
N	2.140122	0.115565	-0.462877
C	0.685627	0.478388	-0.531143
C	-0.103756	-0.397164	-1.512149
C	0.072690	0.531741	0.873193
C	-1.595834	-0.089279	-1.425177
C	-1.428680	0.786814	0.801459
C	-3.531660	-0.251700	0.076656
C	-4.295267	1.006683	-0.370335
C	3.081195	1.091901	-0.936241
C	2.532979	-1.043057	0.046931
C	-5.775952	0.818498	-0.170130
C	3.719401	0.886657	-2.152141
C	3.319836	2.235967	-0.184748
C	3.894575	-1.352839	0.395625
C	-6.562638	0.252032	-1.172025
C	-6.377923	1.156773	1.041011
C	4.626613	1.832325	-2.611604
C	4.225502	3.178997	-0.652916
C	5.083834	-0.671830	0.496064
C	4.882044	2.975284	-1.862112
C	-7.919004	0.029010	-0.970225
C	-7.733935	0.935765	1.247415
C	6.037891	-1.596390	0.976591
C	-8.508077	0.369423	0.241672
C	5.376890	-2.777707	1.135662
H	0.696358	1.492268	-0.929102
H	0.046742	-1.447593	-1.290200
H	0.251000	-0.212936	-2.527435
H	0.552467	1.325339	1.447816
H	0.239432	-0.404546	1.398045
H	-2.145659	-0.790596	-2.052178
H	-1.796996	0.919899	-1.810934
H	-1.621278	1.800574	0.423546
H	-1.854799	0.727877	1.802826
H	-3.770100	-0.452166	1.123439
H	-3.891158	-1.106240	-0.499825
H	-3.954100	1.870984	0.201505
H	-4.089250	1.212071	-1.421767
H	3.511745	-0.007071	-2.723979
H	2.815635	2.376920	0.761139
H	-6.112425	-0.007681	-2.122661
H	-5.782744	1.607269	1.826364
H	5.129253	1.678120	-3.555986
H	4.421060	4.069033	-0.071601
H	5.255764	0.360633	0.257410
H	5.588043	3.710142	-2.222611
H	-8.516775	-0.404320	-1.760677
H	-8.187071	1.211411	2.190092
H	7.078800	-1.412641	1.176108
H	-9.564600	0.201085	0.398638
H	5.686234	-3.752694	1.468540
H	1.671416	-2.659643	0.958998
O	1.069114	-3.491357	2.017407
H	1.182671	-4.445536	2.006821
H	0.115346	-3.296069	1.843812
O	-1.392056	-2.664247	1.263464
H	-2.228420	-2.991362	1.603195
H	-1.597616	-1.838023	0.753926

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	H55	1.036646
O1	C13	1.289460
O2	C17	1.372305
O2	C28	1.344285
N3	C10	1.470855
N3	C8	1.465859
N3	C9	1.463990
N4	C5	1.500619
N4	C12	1.436288
N4	C13	1.325385
C5	H29	1.089238
C5	C7	1.533199
C5	C6	1.533652
C6	C8	1.525993
C6	H30	1.084118
C6	H31	1.091145
C7	C9	1.524572
C7	H32	1.090952
C7	H33	1.086235
C8	H34	1.089625
C8	H35	1.098961
C9	H37	1.089856
C9	H36	1.098918
C10	H39	1.091699
C10	H38	1.092152
C10	C11	1.538319
C11	H41	1.090934
C11	C14	1.505963
C11	H40	1.091060
C12	C15	1.388469
C12	C16	1.389453
C13	C17	1.439269
C14	C18	1.394113
C14	C19	1.394153
C15	C20	1.388678
C15	H42	1.081143
C16	C21	1.388783
C16	H43	1.081105
C17	C22	1.374117
C18	H44	1.083444
C18	C24	1.389313
C19	H45	1.083496
C19	C25	1.389322
C20	C23	1.390445
C20	H46	1.080872
C21	H47	1.080895
C21	C23	1.390935
C22	C26	1.412778
C22	H48	1.073543
C23	H49	1.080930
C24	H50	1.081628
C24	C27	1.389814
C25	H51	1.081644
C25	C27	1.389805
C26	C28	1.362988
C26	H52	1.075668
C27	H53	1.081303
C28	H54	1.075686
O56	H58	0.988912
O56	H57	0.960971
O59	H60	0.960170
O59	H61	0.992235

Total SCF energy

	Value	Units
Total Energy	-1343.13563169729446	Eh
Nuclear Repulsion	2908.18189087173823	Eh
Electronic Energy	-4251.31752729602704	Eh
One Electron Energy	-7585.32269111690675	Eh
Two Electron Energy	3334.00516382087926	Eh
Potential Energy	-2680.46456873711668	Eh
Kinetic Energy	1337.32893703982245	Eh
Virial Ratio	2.00434200928182

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-18.818713977	22.129249363	3.310535386
y	2.703900351	-3.444022608	-0.740122257
z	0.665263069	-0.452650760	0.212612309
μ [Debye]			8.639357710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1343.1356317	Eh
Dispersion correction	-0.13232298	Eh
Final Single Point Energy	-1343.26834126	Eh
Nuclear Repulsion	2908.18189087	Eh

JOB |

Atomic coordinates [Å]

61
/Microsolvation Furanylfentanyl_Oprot_H2O_2
O	1.612649	-1.928118	0.226842
O	4.083362	-2.653136	0.791614
N	-2.065958	-0.224812	-0.043382
N	2.140122	0.115565	-0.462877
C	0.685627	0.478388	-0.531143
C	-0.103756	-0.397164	-1.512149
C	0.072690	0.531741	0.873193
C	-1.595834	-0.089279	-1.425177
C	-1.428680	0.786814	0.801459
C	-3.531660	-0.251700	0.076656
C	-4.295267	1.006683	-0.370335
C	3.081195	1.091901	-0.936241
C	2.532979	-1.043057	0.046931
C	-5.775952	0.818498	-0.170130
C	3.719401	0.886657	-2.152141
C	3.319836	2.235967	-0.184748
C	3.894575	-1.352839	0.395625
C	-6.562638	0.252032	-1.172025
C	-6.377923	1.156773	1.041011
C	4.626613	1.832325	-2.611604
C	4.225502	3.178997	-0.652916
C	5.083834	-0.671830	0.496064
C	4.882044	2.975284	-1.862112
C	-7.919004	0.029010	-0.970225
C	-7.733935	0.935765	1.247415
C	6.037891	-1.596390	0.976591
C	-8.508077	0.369423	0.241672
C	5.376890	-2.777707	1.135662
H	0.696358	1.492268	-0.929102
H	0.046742	-1.447593	-1.290200
H	0.251000	-0.212936	-2.527435
H	0.552467	1.325339	1.447816
H	0.239432	-0.404546	1.398045
H	-2.145659	-0.790596	-2.052178
H	-1.796996	0.919899	-1.810934
H	-1.621278	1.800574	0.423546
H	-1.854799	0.727877	1.802826
H	-3.770100	-0.452166	1.123439
H	-3.891158	-1.106240	-0.499825
H	-3.954100	1.870984	0.201505
H	-4.089250	1.212071	-1.421767
H	3.511745	-0.007071	-2.723979
H	2.815635	2.376920	0.761139
H	-6.112425	-0.007681	-2.122661
H	-5.782744	1.607269	1.826364
H	5.129253	1.678120	-3.555986
H	4.421060	4.069033	-0.071601
H	5.255764	0.360633	0.257410
H	5.588043	3.710142	-2.222611
H	-8.516775	-0.404320	-1.760677
H	-8.187071	1.211411	2.190092
H	7.078800	-1.412641	1.176108
H	-9.564600	0.201085	0.398638
H	5.686234	-3.752694	1.468540
H	1.671416	-2.659643	0.958998
O	1.069114	-3.491357	2.017407
H	1.182671	-4.445536	2.006821
H	0.115346	-3.296069	1.843812
O	-1.392056	-2.664247	1.263464
H	-2.228420	-2.991362	1.603195
H	-1.597616	-1.838023	0.753926

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	H55	1.036646
O1	C13	1.289460
O2	C17	1.372305
O2	C28	1.344285
N3	C10	1.470855
N3	C8	1.465859
N3	C9	1.463990
N4	C5	1.500619
N4	C12	1.436288
N4	C13	1.325385
C5	H29	1.089238
C5	C7	1.533199
C5	C6	1.533652
C6	C8	1.525993
C6	H30	1.084118
C6	H31	1.091145
C7	C9	1.524572
C7	H32	1.090952
C7	H33	1.086235
C8	H34	1.089625
C8	H35	1.098961
C9	H37	1.089856
C9	H36	1.098918
C10	H39	1.091699
C10	H38	1.092152
C10	C11	1.538319
C11	H41	1.090934
C11	C14	1.505963
C11	H40	1.091060
C12	C15	1.388469
C12	C16	1.389453
C13	C17	1.439269
C14	C18	1.394113
C14	C19	1.394153
C15	C20	1.388678
C15	H42	1.081143
C16	C21	1.388783
C16	H43	1.081105
C17	C22	1.374117
C18	H44	1.083444
C18	C24	1.389313
C19	H45	1.083496
C19	C25	1.389322
C20	C23	1.390445
C20	H46	1.080872
C21	H47	1.080895
C21	C23	1.390935
C22	C26	1.412778
C22	H48	1.073543
C23	H49	1.080930
C24	H50	1.081628
C24	C27	1.389814
C25	H51	1.081644
C25	C27	1.389805
C26	C28	1.362988
C26	H52	1.075668
C27	H53	1.081303
C28	H54	1.075686
O56	H58	0.988912
O56	H57	0.960971
O59	H60	0.960170
O59	H61	0.992235

Total SCF energy

	Value	Units
Total Energy	-1343.13601828419405	Eh
Nuclear Repulsion	2910.84484743038502	Eh
Electronic Energy	-4253.98086188158413	Eh
One Electron Energy	-7590.70183704248848	Eh
Two Electron Energy	3336.72097516090435	Eh
Potential Energy	-2680.46832808340469	Eh
Kinetic Energy	1337.33230979921063	Eh
Virial Ratio	2.00433976539896

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-18.818713977	22.129231511	3.310517535
y	2.703900351	-3.444036739	-0.740136388
z	0.665263069	-0.452636701	0.212626368
μ [Debye]			8.639323572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1343.13601828	Eh
Dispersion correction	-0.13232298	Eh
Final Single Point Energy	-1343.26834126	Eh
Nuclear Repulsion	2910.84484743	Eh
Zero point vibrational energy	0.5175483	Eh


Total enthalpy	-1342.72043668	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0480811	Eh
Rotational entropy	0.01758329	Eh
Translational entropy	0.02087483	Eh
Final entropy	0.08653921	Eh
Final Gibbs free energy	-1342.80697589	Eh

JOB |

Atomic coordinates [Å]

61
/Microsolvation Furanylfentanyl_Oprot_H2O_2
O	1.612649	-1.928118	0.226842
O	4.083362	-2.653136	0.791614
N	-2.065958	-0.224812	-0.043382
N	2.140122	0.115565	-0.462877
C	0.685627	0.478388	-0.531143
C	-0.103756	-0.397164	-1.512149
C	0.072690	0.531741	0.873193
C	-1.595834	-0.089279	-1.425177
C	-1.428680	0.786814	0.801459
C	-3.531660	-0.251700	0.076656
C	-4.295267	1.006683	-0.370335
C	3.081195	1.091901	-0.936241
C	2.532979	-1.043057	0.046931
C	-5.775952	0.818498	-0.170130
C	3.719401	0.886657	-2.152141
C	3.319836	2.235967	-0.184748
C	3.894575	-1.352839	0.395625
C	-6.562638	0.252032	-1.172025
C	-6.377923	1.156773	1.041011
C	4.626613	1.832325	-2.611604
C	4.225502	3.178997	-0.652916
C	5.083834	-0.671830	0.496064
C	4.882044	2.975284	-1.862112
C	-7.919004	0.029010	-0.970225
C	-7.733935	0.935765	1.247415
C	6.037891	-1.596390	0.976591
C	-8.508077	0.369423	0.241672
C	5.376890	-2.777707	1.135662
H	0.696358	1.492268	-0.929102
H	0.046742	-1.447593	-1.290200
H	0.251000	-0.212936	-2.527435
H	0.552467	1.325339	1.447816
H	0.239432	-0.404546	1.398045
H	-2.145659	-0.790596	-2.052178
H	-1.796996	0.919899	-1.810934
H	-1.621278	1.800574	0.423546
H	-1.854799	0.727877	1.802826
H	-3.770100	-0.452166	1.123439
H	-3.891158	-1.106240	-0.499825
H	-3.954100	1.870984	0.201505
H	-4.089250	1.212071	-1.421767
H	3.511745	-0.007071	-2.723979
H	2.815635	2.376920	0.761139
H	-6.112425	-0.007681	-2.122661
H	-5.782744	1.607269	1.826364
H	5.129253	1.678120	-3.555986
H	4.421060	4.069033	-0.071601
H	5.255764	0.360633	0.257410
H	5.588043	3.710142	-2.222611
H	-8.516775	-0.404320	-1.760677
H	-8.187071	1.211411	2.190092
H	7.078800	-1.412641	1.176108
H	-9.564600	0.201085	0.398638
H	5.686234	-3.752694	1.468540
H	1.671416	-2.659643	0.958998
O	1.069114	-3.491357	2.017407
H	1.182671	-4.445536	2.006821
H	0.115346	-3.296069	1.843812
O	-1.392056	-2.664247	1.263464
H	-2.228420	-2.991362	1.603195
H	-1.597616	-1.838023	0.753926

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	H55	1.036646
O1	C13	1.289460
O2	C17	1.372305
O2	C28	1.344285
N3	C10	1.470855
N3	C8	1.465859
N3	C9	1.463990
N4	C5	1.500619
N4	C12	1.436288
N4	C13	1.325385
C5	H29	1.089238
C5	C7	1.533199
C5	C6	1.533652
C6	C8	1.525993
C6	H30	1.084118
C6	H31	1.091145
C7	C9	1.524572
C7	H32	1.090952
C7	H33	1.086235
C8	H34	1.089625
C8	H35	1.098961
C9	H37	1.089856
C9	H36	1.098918
C10	H39	1.091699
C10	H38	1.092152
C10	C11	1.538319
C11	H41	1.090934
C11	C14	1.505963
C11	H40	1.091060
C12	C15	1.388469
C12	C16	1.389453
C13	C17	1.439269
C14	C18	1.394113
C14	C19	1.394153
C15	C20	1.388678
C15	H42	1.081143
C16	C21	1.388783
C16	H43	1.081105
C17	C22	1.374117
C18	H44	1.083444
C18	C24	1.389313
C19	H45	1.083496
C19	C25	1.389322
C20	C23	1.390445
C20	H46	1.080872
C21	H47	1.080895
C21	C23	1.390935
C22	C26	1.412778
C22	H48	1.073543
C23	H49	1.080930
C24	H50	1.081628
C24	C27	1.389814
C25	H51	1.081644
C25	C27	1.389805
C26	C28	1.362988
C26	H52	1.075668
C27	H53	1.081303
C28	H54	1.075686
O56	H58	0.988912
O56	H57	0.960971
O59	H60	0.960170
O59	H61	0.992235

Total SCF energy

	Value	Units
Total Energy	-1335.53519738766317	Eh
Nuclear Repulsion	2910.84484743038502	Eh
Electronic Energy	-4246.38004481804819	Eh
One Electron Energy	-7587.16989736380128	Eh
Two Electron Energy	3340.78985254575309	Eh
Potential Energy	-2669.77881208776307	Eh
Kinetic Energy	1334.24361470010012	Eh
Virial Ratio	2.00096802613356
CCSD Energy	-1340.90975456	Eh
CCSD(T) Energy	-1341.15243942
T1 diagnostic	0.011033482

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-18.818713977	22.372161597	3.553447620
y	2.703900351	-3.459279062	-0.755378711
z	0.665263069	-0.423513257	0.241749812
μ [Debye]			9.254389454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1335.53519739	Eh
Final Single Point Energy	-1341.15243943	Eh
Nuclear Repulsion	2910.84484743	Eh
CCSD Energy	-1340.90975456	Eh
CCSD(T) Energy	-1341.15243942

Report data

This HTML file

Title:	/Microsolvation Furanylfentanyl_Oprot_H2O_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451683
Program:	Orca 6.0.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C24H31N2O4
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