/Microsolvation Furanylfentanyl_Oprot_H2O

JOB |

Atomic coordinates [Å]

70
/Microsolvation Furanylfentanyl_Oprot_H2O_5
O	1.716752	-0.600915	2.099505
O	4.278258	-0.717464	2.601200
N	-2.312479	0.032147	0.582966
N	1.935074	0.133067	-0.016164
C	0.462865	0.206185	-0.205128
C	-0.243028	-1.142183	-0.054598
C	-0.190185	1.275074	0.673259
C	-1.736459	-0.972828	-0.316493
C	-1.685585	1.342869	0.381460
C	-3.781179	0.075761	0.540183
C	-4.435185	0.472378	-0.795094
C	2.733368	0.653458	-1.086286
C	2.462586	-0.296981	1.146314
C	-5.934743	0.483146	-0.660246
C	2.954254	-0.122903	-2.217887
C	3.252471	1.939415	-1.000034
C	3.913617	-0.429443	1.310605
C	-6.677857	-0.674363	-0.887868
C	-6.604223	1.636319	-0.252997
C	3.715889	0.386076	-3.261828
C	4.017232	2.442821	-2.044244
C	5.034866	-0.404619	0.525534
C	4.251924	1.666432	-3.173455
C	-8.056268	-0.680779	-0.714339
C	-7.982513	1.634958	-0.078088
C	6.135659	-0.691843	1.374625
C	-8.712522	0.474749	-0.307235
C	5.617678	-0.868730	2.618368
H	0.350076	0.519075	-1.244002
H	-0.089511	-1.534803	0.946764
H	0.171261	-1.859016	-0.765403
H	0.262660	2.246825	0.470180
H	-0.029899	1.037046	1.722344
H	-2.252758	-1.918333	-0.148472
H	-1.896954	-0.696639	-1.368106
H	-1.844512	1.702849	-0.644657
H	-2.163716	2.058072	1.051532
H	-4.110910	0.776986	1.310188
H	-4.147056	-0.910204	0.833516
H	-4.086484	1.459623	-1.101033
H	-4.141604	-0.230842	-1.575490
H	2.545239	-1.122694	-2.267795
H	3.069507	2.529982	-0.113177
H	-6.174251	-1.576442	-1.214171
H	-6.042990	2.547100	-0.081609
H	3.895180	-0.218115	-4.140225
H	4.427882	3.440609	-1.976556
H	5.079549	-0.210613	-0.528835
H	4.847814	2.059624	-3.985262
H	-8.618538	-1.585316	-0.903337
H	-8.487004	2.540768	0.230212
H	7.172482	-0.755700	1.094908
H	-9.785974	0.473144	-0.176820
H	6.051651	-1.093209	3.576127
H	2.028867	-1.395081	3.307604
O	3.847454	-1.132621	5.932183
H	3.812211	-0.239458	6.288313
H	4.079600	-1.706139	6.669296
O	1.994226	-1.971759	4.159915
H	0.967189	-1.978489	4.512455
H	2.639330	-1.639396	4.826631
O	-1.998646	-0.649598	3.250370
H	-2.052563	-0.427183	2.278884
H	-2.743453	-0.218037	3.674797
O	-0.339758	-1.959107	4.878776
H	-0.733181	-2.831672	5.073270
H	-0.935671	-1.479932	4.251793
O	-1.336063	-4.431398	5.563938
H	-1.865669	-4.552472	6.357163
H	-1.575278	-5.147761	4.969428

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	1.247885
O2	C28	1.348044
O2	C17	1.371698
N3	C9	1.466831
N3	C10	1.469970
N3	C8	1.466561
N4	C12	1.432914
N4	C5	1.486086
N4	C13	1.347058
C5	H29	1.090817
C5	C7	1.529889
C5	C6	1.529392
C6	H30	1.086482
C6	C8	1.525649
C6	H31	1.091205
C7	C9	1.525111
C7	H33	1.087625
C7	H32	1.091151
C8	H34	1.090310
C8	H35	1.099058
C9	H37	1.090468
C9	H36	1.098981
C10	H38	1.092404
C10	C11	1.538829
C10	H39	1.091805
C11	H41	1.090746
C11	C14	1.505647
C11	H40	1.090800
C12	C16	1.389458
C12	C15	1.389981
C13	C17	1.466298
C14	C19	1.394225
C14	C18	1.394223
C15	C20	1.388870
C15	H42	1.081372
C16	H43	1.081092
C16	C21	1.388759
C17	C22	1.368997
C18	C24	1.389306
C18	H44	1.083439
C19	C25	1.389345
C19	H45	1.083457
C20	H46	1.081098
C20	C23	1.390847
C21	H47	1.081109
C21	C23	1.390316
C22	C26	1.419577
C22	H48	1.073000
C23	H49	1.081071
C24	H50	1.081691
C24	C27	1.389837
C25	H51	1.081689
C25	C27	1.389786
C26	H52	1.075789
C26	C28	1.358856
C27	H53	1.081346
C28	H54	1.075186
H55	O59	1.029656
O56	H57	0.962191
O56	H58	0.962367
O59	H61	0.985462
O59	H60	1.085880
O62	H63	0.998078
O62	H64	0.959750
O65	H67	0.988852
O65	H66	0.976719
O68	H69	0.961430
O68	H70	0.961167

Total SCF energy

	Value	Units
Total Energy	-1572.47750081393997	Eh
Nuclear Repulsion	3475.62236023567857	Eh
Electronic Energy	-5048.09986553342333	Eh
One Electron Energy	-9035.64731283697984	Eh
Two Electron Energy	3987.54744730355651	Eh
Potential Energy	-3138.42209495466705	Eh
Kinetic Energy	1565.94459414072685	Eh
Virial Ratio	2.00417186323045

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-18.239996231	20.353849730	2.113853499
y	-4.472497044	3.160262471	-1.312234574
z	8.917495995	-6.008935878	2.908560117
μ [Debye]			9.728832087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1572.47750081	Eh
Dispersion correction	-0.14038025	Eh
Final Single Point Energy	-1572.62119301	Eh
Nuclear Repulsion	3475.62236024	Eh

JOB |

Atomic coordinates [Å]

70
/Microsolvation Furanylfentanyl_Oprot_H2O_5
O	1.716752	-0.600915	2.099505
O	4.278258	-0.717464	2.601200
N	-2.312479	0.032147	0.582966
N	1.935074	0.133067	-0.016164
C	0.462865	0.206185	-0.205128
C	-0.243028	-1.142183	-0.054598
C	-0.190185	1.275074	0.673259
C	-1.736459	-0.972828	-0.316493
C	-1.685585	1.342869	0.381460
C	-3.781179	0.075761	0.540183
C	-4.435185	0.472378	-0.795094
C	2.733368	0.653458	-1.086286
C	2.462586	-0.296981	1.146314
C	-5.934743	0.483146	-0.660246
C	2.954254	-0.122903	-2.217887
C	3.252471	1.939415	-1.000034
C	3.913617	-0.429443	1.310605
C	-6.677857	-0.674363	-0.887868
C	-6.604223	1.636319	-0.252997
C	3.715889	0.386076	-3.261828
C	4.017232	2.442821	-2.044244
C	5.034866	-0.404619	0.525534
C	4.251924	1.666432	-3.173455
C	-8.056268	-0.680779	-0.714339
C	-7.982513	1.634958	-0.078088
C	6.135659	-0.691843	1.374625
C	-8.712522	0.474749	-0.307235
C	5.617678	-0.868730	2.618368
H	0.350076	0.519075	-1.244002
H	-0.089511	-1.534803	0.946764
H	0.171261	-1.859016	-0.765403
H	0.262660	2.246825	0.470180
H	-0.029899	1.037046	1.722344
H	-2.252758	-1.918333	-0.148472
H	-1.896954	-0.696639	-1.368106
H	-1.844512	1.702849	-0.644657
H	-2.163716	2.058072	1.051532
H	-4.110910	0.776986	1.310188
H	-4.147056	-0.910204	0.833516
H	-4.086484	1.459623	-1.101033
H	-4.141604	-0.230842	-1.575490
H	2.545239	-1.122694	-2.267795
H	3.069507	2.529982	-0.113177
H	-6.174251	-1.576442	-1.214171
H	-6.042990	2.547100	-0.081609
H	3.895180	-0.218115	-4.140225
H	4.427882	3.440609	-1.976556
H	5.079549	-0.210613	-0.528835
H	4.847814	2.059624	-3.985262
H	-8.618538	-1.585316	-0.903337
H	-8.487004	2.540768	0.230212
H	7.172482	-0.755700	1.094908
H	-9.785974	0.473144	-0.176820
H	6.051651	-1.093209	3.576127
H	2.028867	-1.395081	3.307604
O	3.847454	-1.132621	5.932183
H	3.812211	-0.239458	6.288313
H	4.079600	-1.706139	6.669296
O	1.994226	-1.971759	4.159915
H	0.967189	-1.978489	4.512455
H	2.639330	-1.639396	4.826631
O	-1.998646	-0.649598	3.250370
H	-2.052563	-0.427183	2.278884
H	-2.743453	-0.218037	3.674797
O	-0.339758	-1.959107	4.878776
H	-0.733181	-2.831672	5.073270
H	-0.935671	-1.479932	4.251793
O	-1.336063	-4.431398	5.563938
H	-1.865669	-4.552472	6.357163
H	-1.575278	-5.147761	4.969428

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	1.247885
O2	C28	1.348044
O2	C17	1.371698
N3	C9	1.466831
N3	C10	1.469970
N3	C8	1.466561
N4	C12	1.432914
N4	C5	1.486086
N4	C13	1.347058
C5	H29	1.090817
C5	C7	1.529889
C5	C6	1.529392
C6	H30	1.086482
C6	C8	1.525649
C6	H31	1.091205
C7	C9	1.525111
C7	H33	1.087625
C7	H32	1.091151
C8	H34	1.090310
C8	H35	1.099058
C9	H37	1.090468
C9	H36	1.098981
C10	H38	1.092404
C10	C11	1.538829
C10	H39	1.091805
C11	H41	1.090746
C11	C14	1.505647
C11	H40	1.090800
C12	C16	1.389458
C12	C15	1.389981
C13	C17	1.466298
C14	C19	1.394225
C14	C18	1.394223
C15	C20	1.388870
C15	H42	1.081372
C16	H43	1.081092
C16	C21	1.388759
C17	C22	1.368997
C18	C24	1.389306
C18	H44	1.083439
C19	C25	1.389345
C19	H45	1.083457
C20	H46	1.081098
C20	C23	1.390847
C21	H47	1.081109
C21	C23	1.390316
C22	C26	1.419577
C22	H48	1.073000
C23	H49	1.081071
C24	H50	1.081691
C24	C27	1.389837
C25	H51	1.081689
C25	C27	1.389786
C26	H52	1.075789
C26	C28	1.358856
C27	H53	1.081346
C28	H54	1.075186
H55	O59	1.029656
O56	H57	0.962191
O56	H58	0.962367
O59	H61	0.985462
O59	H60	1.085880
O62	H63	0.998078
O62	H64	0.959750
O65	H67	0.988852
O65	H66	0.976719
O68	H69	0.961430
O68	H70	0.961167

Total SCF energy

	Value	Units
Total Energy	-1572.48081275931872	Eh
Nuclear Repulsion	3478.10645164987000	Eh
Electronic Energy	-5050.58726247545383	Eh
One Electron Energy	-9040.55522682871015	Eh
Two Electron Energy	3989.96796435325678	Eh
Potential Energy	-3138.31798729588900	Eh
Kinetic Energy	1565.83717453657027	Eh
Virial Ratio	2.00424286658331

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-18.239996231	20.353885559	2.113889328
y	-4.472497044	3.160277532	-1.312219512
z	8.917495995	-6.008966125	2.908529870
μ [Debye]			9.728810837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1572.48081276	Eh
Dispersion correction	-0.14038025	Eh
Final Single Point Energy	-1572.62119301	Eh
Nuclear Repulsion	3478.10645165	Eh
Zero point vibrational energy	0.58955717	Eh


Total enthalpy	-1571.99167184	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06801624	Eh
Rotational entropy	0.01805267	Eh
Translational entropy	0.02104959	Eh
Final entropy	0.10711849	Eh
Final Gibbs free energy	-1572.09879033	Eh

JOB |

Atomic coordinates [Å]

70
/Microsolvation Furanylfentanyl_Oprot_H2O_5
O	1.716752	-0.600915	2.099505
O	4.278258	-0.717464	2.601200
N	-2.312479	0.032147	0.582966
N	1.935074	0.133067	-0.016164
C	0.462865	0.206185	-0.205128
C	-0.243028	-1.142183	-0.054598
C	-0.190185	1.275074	0.673259
C	-1.736459	-0.972828	-0.316493
C	-1.685585	1.342869	0.381460
C	-3.781179	0.075761	0.540183
C	-4.435185	0.472378	-0.795094
C	2.733368	0.653458	-1.086286
C	2.462586	-0.296981	1.146314
C	-5.934743	0.483146	-0.660246
C	2.954254	-0.122903	-2.217887
C	3.252471	1.939415	-1.000034
C	3.913617	-0.429443	1.310605
C	-6.677857	-0.674363	-0.887868
C	-6.604223	1.636319	-0.252997
C	3.715889	0.386076	-3.261828
C	4.017232	2.442821	-2.044244
C	5.034866	-0.404619	0.525534
C	4.251924	1.666432	-3.173455
C	-8.056268	-0.680779	-0.714339
C	-7.982513	1.634958	-0.078088
C	6.135659	-0.691843	1.374625
C	-8.712522	0.474749	-0.307235
C	5.617678	-0.868730	2.618368
H	0.350076	0.519075	-1.244002
H	-0.089511	-1.534803	0.946764
H	0.171261	-1.859016	-0.765403
H	0.262660	2.246825	0.470180
H	-0.029899	1.037046	1.722344
H	-2.252758	-1.918333	-0.148472
H	-1.896954	-0.696639	-1.368106
H	-1.844512	1.702849	-0.644657
H	-2.163716	2.058072	1.051532
H	-4.110910	0.776986	1.310188
H	-4.147056	-0.910204	0.833516
H	-4.086484	1.459623	-1.101033
H	-4.141604	-0.230842	-1.575490
H	2.545239	-1.122694	-2.267795
H	3.069507	2.529982	-0.113177
H	-6.174251	-1.576442	-1.214171
H	-6.042990	2.547100	-0.081609
H	3.895180	-0.218115	-4.140225
H	4.427882	3.440609	-1.976556
H	5.079549	-0.210613	-0.528835
H	4.847814	2.059624	-3.985262
H	-8.618538	-1.585316	-0.903337
H	-8.487004	2.540768	0.230212
H	7.172482	-0.755700	1.094908
H	-9.785974	0.473144	-0.176820
H	6.051651	-1.093209	3.576127
H	2.028867	-1.395081	3.307604
O	3.847454	-1.132621	5.932183
H	3.812211	-0.239458	6.288313
H	4.079600	-1.706139	6.669296
O	1.994226	-1.971759	4.159915
H	0.967189	-1.978489	4.512455
H	2.639330	-1.639396	4.826631
O	-1.998646	-0.649598	3.250370
H	-2.052563	-0.427183	2.278884
H	-2.743453	-0.218037	3.674797
O	-0.339758	-1.959107	4.878776
H	-0.733181	-2.831672	5.073270
H	-0.935671	-1.479932	4.251793
O	-1.336063	-4.431398	5.563938
H	-1.865669	-4.552472	6.357163
H	-1.575278	-5.147761	4.969428

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	1.247885
O2	C28	1.348044
O2	C17	1.371698
N3	C9	1.466831
N3	C10	1.469970
N3	C8	1.466561
N4	C12	1.432914
N4	C5	1.486086
N4	C13	1.347058
C5	H29	1.090817
C5	C7	1.529889
C5	C6	1.529392
C6	H30	1.086482
C6	C8	1.525649
C6	H31	1.091205
C7	C9	1.525111
C7	H33	1.087625
C7	H32	1.091151
C8	H34	1.090310
C8	H35	1.099058
C9	H37	1.090468
C9	H36	1.098981
C10	H38	1.092404
C10	C11	1.538829
C10	H39	1.091805
C11	H41	1.090746
C11	C14	1.505647
C11	H40	1.090800
C12	C16	1.389458
C12	C15	1.389981
C13	C17	1.466298
C14	C19	1.394225
C14	C18	1.394223
C15	C20	1.388870
C15	H42	1.081372
C16	H43	1.081092
C16	C21	1.388759
C17	C22	1.368997
C18	C24	1.389306
C18	H44	1.083439
C19	C25	1.389345
C19	H45	1.083457
C20	H46	1.081098
C20	C23	1.390847
C21	H47	1.081109
C21	C23	1.390316
C22	C26	1.419577
C22	H48	1.073000
C23	H49	1.081071
C24	H50	1.081691
C24	C27	1.389837
C25	H51	1.081689
C25	C27	1.389786
C26	H52	1.075789
C26	C28	1.358856
C27	H53	1.081346
C28	H54	1.075186
H55	O59	1.029656
O56	H57	0.962191
O56	H58	0.962367
O59	H61	0.985462
O59	H60	1.085880
O62	H63	0.998078
O62	H64	0.959750
O65	H67	0.988852
O65	H66	0.976719
O68	H69	0.961430
O68	H70	0.961167

Total SCF energy

	Value	Units
Total Energy	-1563.76191884503896	Eh
Nuclear Repulsion	3478.10645164987000	Eh
Electronic Energy	-5041.86837049490896	Eh
One Electron Energy	-9037.07138193490209	Eh
Two Electron Energy	3995.20301143999313	Eh
Potential Energy	-3125.98533035056698	Eh
Kinetic Energy	1562.22341150552802	Eh
Virial Ratio	2.00098481902664
CCSD Energy	-1569.95420716	Eh
CCSD(T) Energy	-1570.22120304
T1 diagnostic	0.010474136

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-18.239996231	20.560578822	2.320582591
y	-4.472497044	3.139563283	-1.332933762
z	8.917495995	-5.998816355	2.918679640
μ [Debye]			10.065169235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1563.76191885	Eh
Final Single Point Energy	-1570.22120304	Eh
Nuclear Repulsion	3478.10645165	Eh
CCSD Energy	-1569.95420716	Eh
CCSD(T) Energy	-1570.22120304

Report data

This HTML file

Title:	/Microsolvation Furanylfentanyl_Oprot_H2O_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451686
Program:	Orca 6.0.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C24H37N2O7
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