/Microsolvation Furanylfentanyl_Nprot_H2O

JOB |

Atomic coordinates [Å]

70
/Microsolvation Furanylfentanyl_Nprot_H2O_5
O	1.523251	-1.736435	1.763570
O	4.079369	-2.072317	2.271819
N	-2.464082	-0.403332	0.513666
N	1.827413	-0.212261	0.122915
C	0.376843	0.003949	-0.015309
C	-0.366695	-1.235082	-0.525723
C	-0.282748	0.531225	1.261150
C	-1.837412	-0.917402	-0.746707
C	-1.755400	0.818640	1.016289
C	-3.953375	-0.225023	0.408611
C	-4.429696	0.831965	-0.584073
C	2.658857	0.373184	-0.883464
C	2.300150	-1.054906	1.087943
C	-5.938892	0.876750	-0.581183
C	3.239182	-0.430801	-1.857958
C	2.864382	1.748944	-0.895759
C	3.741032	-1.108716	1.360553
C	-6.672210	0.060400	-1.439786
C	-6.619760	1.702200	0.311286
C	4.045600	0.140824	-2.833339
C	3.663538	2.318341	-1.878389
C	4.861447	-0.394165	1.028768
C	4.259500	1.514410	-2.844355
C	-8.061031	0.068318	-1.408018
C	-8.008454	1.712408	0.345718
C	5.934087	-0.947167	1.775529
C	-8.731678	0.893734	-0.513441
C	5.399754	-1.960169	2.509113
H	0.292220	0.779957	-0.778259
H	-0.260249	-2.045512	0.192577
H	0.059438	-1.564944	-1.473613
H	0.199130	1.452426	1.587114
H	-0.169785	-0.184282	2.070034
H	-2.394186	-1.804382	-1.042712
H	-1.967961	-0.155332	-1.513922
H	-1.891165	1.602751	0.272674
H	-2.252852	1.123178	1.935022
H	-4.301285	0.012711	1.412678
H	-4.358037	-1.200545	0.142444
H	-4.035099	1.811452	-0.313846
H	-4.073234	0.599061	-1.587628
H	3.072816	-1.498897	-1.835291
H	2.418165	2.362306	-0.124571
H	-6.155962	-0.577952	-2.146795
H	-6.062394	2.350207	0.977057
H	4.504280	-0.485995	-3.585369
H	3.830109	3.386605	-1.883299
H	4.921650	0.427847	0.341230
H	4.887340	1.958051	-3.604412
H	-8.618505	-0.564241	-2.085093
H	-8.524892	2.363118	1.037961
H	6.963151	-0.633572	1.765939
H	-9.812548	0.904052	-0.490692
H	5.805215	-2.655893	3.221312
H	1.868708	-2.121774	3.450432
O	-0.982113	-1.914756	4.545265
H	-0.765360	-0.977874	4.689976
H	-1.780206	-2.198661	3.183690
O	1.795906	-2.100462	4.426595
H	2.588626	-2.538482	4.776141
H	-0.102384	-2.330465	4.587440
O	0.610385	0.403914	4.611993
H	1.244271	-0.340256	4.647744
H	0.806811	0.960738	5.369514
O	-2.312455	-2.337410	2.344890
H	-3.030493	-2.933257	2.570485
O	4.164280	-3.403937	5.377820
H	4.067966	-4.359201	5.443136
H	4.522872	-3.123760	6.225589
H	-2.351130	-1.159386	1.245828

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	1.234717
O2	C28	1.346218
O2	C17	1.368724
N3	H70	1.058507
N3	C10	1.503604
N3	C8	1.498507
N3	C9	1.499358
N4	C5	1.473094
N4	C12	1.430679
N4	C13	1.365580
C5	H29	1.091532
C5	C7	1.530499
C5	C6	1.532504
C6	H31	1.090364
C6	C8	1.520777
C6	H30	1.088156
C7	C9	1.520286
C7	H33	1.085820
C7	H32	1.089528
C8	H35	1.089226
C8	H34	1.088278
C9	H36	1.089140
C9	H37	1.088243
C10	H39	1.089146
C10	H38	1.088903
C10	C11	1.526279
C11	C14	1.509863
C11	H40	1.090011
C11	H41	1.090152
C12	C16	1.391081
C12	C15	1.390254
C13	C17	1.467431
C14	C18	1.393335
C14	C19	1.393359
C15	H42	1.081213
C15	C20	1.388680
C16	H43	1.081690
C16	C21	1.388677
C17	C22	1.369669
C18	C24	1.389207
C18	H44	1.083451
C19	H45	1.083430
C19	C25	1.389158
C20	C23	1.390185
C20	H46	1.081128
C21	H47	1.081184
C21	C23	1.390887
C22	H48	1.073330
C22	C26	1.419162
C23	H49	1.081058
C24	C27	1.389729
C24	H50	1.081360
C25	H51	1.081357
C25	C27	1.389761
C26	H52	1.075828
C26	C28	1.360085
C27	H53	1.081159
C28	H54	1.075015
H55	O59	0.979106
O56	H57	0.972456
O56	H61	0.973918
H58	O65	1.003058
O59	H60	0.970798
O62	H64	0.960455
O62	H63	0.978202
O65	H66	0.959951
O67	H69	0.962185
O67	H68	0.962326

Total SCF energy

	Value	Units
Total Energy	-1572.45943983492180	Eh
Nuclear Repulsion	3479.87813530215226	Eh
Electronic Energy	-5052.33758000974012	Eh
One Electron Energy	-9043.12298992459728	Eh
Two Electron Energy	3990.78540991485715	Eh
Potential Energy	-3138.50637932796963	Eh
Kinetic Energy	1566.04693949304806	Eh
Virial Ratio	2.00409470506928

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-15.862659142	16.147561855	0.284902713
y	-0.109692747	0.034425336	-0.075267411
z	8.057483152	-7.731446796	0.326036356
μ [Debye]			1.117045596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1572.45943983	Eh
Dispersion correction	-0.14433429	Eh
Final Single Point Energy	-1572.63375666	Eh
Nuclear Repulsion	3479.8781353	Eh

JOB |

Atomic coordinates [Å]

70
/Microsolvation Furanylfentanyl_Nprot_H2O_5
O	1.523251	-1.736435	1.763570
O	4.079369	-2.072317	2.271819
N	-2.464082	-0.403332	0.513666
N	1.827413	-0.212261	0.122915
C	0.376843	0.003949	-0.015309
C	-0.366695	-1.235082	-0.525723
C	-0.282748	0.531225	1.261150
C	-1.837412	-0.917402	-0.746707
C	-1.755400	0.818640	1.016289
C	-3.953375	-0.225023	0.408611
C	-4.429696	0.831965	-0.584073
C	2.658857	0.373184	-0.883464
C	2.300150	-1.054906	1.087943
C	-5.938892	0.876750	-0.581183
C	3.239182	-0.430801	-1.857958
C	2.864382	1.748944	-0.895759
C	3.741032	-1.108716	1.360553
C	-6.672210	0.060400	-1.439786
C	-6.619760	1.702200	0.311286
C	4.045600	0.140824	-2.833339
C	3.663538	2.318341	-1.878389
C	4.861447	-0.394165	1.028768
C	4.259500	1.514410	-2.844355
C	-8.061031	0.068318	-1.408018
C	-8.008454	1.712408	0.345718
C	5.934087	-0.947167	1.775529
C	-8.731678	0.893734	-0.513441
C	5.399754	-1.960169	2.509113
H	0.292220	0.779957	-0.778259
H	-0.260249	-2.045512	0.192577
H	0.059438	-1.564944	-1.473613
H	0.199130	1.452426	1.587114
H	-0.169785	-0.184282	2.070034
H	-2.394186	-1.804382	-1.042712
H	-1.967961	-0.155332	-1.513922
H	-1.891165	1.602751	0.272674
H	-2.252852	1.123178	1.935022
H	-4.301285	0.012711	1.412678
H	-4.358037	-1.200545	0.142444
H	-4.035099	1.811452	-0.313846
H	-4.073234	0.599061	-1.587628
H	3.072816	-1.498897	-1.835291
H	2.418165	2.362306	-0.124571
H	-6.155962	-0.577952	-2.146795
H	-6.062394	2.350207	0.977057
H	4.504280	-0.485995	-3.585369
H	3.830109	3.386605	-1.883299
H	4.921650	0.427847	0.341230
H	4.887340	1.958051	-3.604412
H	-8.618505	-0.564241	-2.085093
H	-8.524892	2.363118	1.037961
H	6.963151	-0.633572	1.765939
H	-9.812548	0.904052	-0.490692
H	5.805215	-2.655893	3.221312
H	1.868708	-2.121774	3.450432
O	-0.982113	-1.914756	4.545265
H	-0.765360	-0.977874	4.689976
H	-1.780206	-2.198661	3.183690
O	1.795906	-2.100462	4.426595
H	2.588626	-2.538482	4.776141
H	-0.102384	-2.330465	4.587440
O	0.610385	0.403914	4.611993
H	1.244271	-0.340256	4.647744
H	0.806811	0.960738	5.369514
O	-2.312455	-2.337410	2.344890
H	-3.030493	-2.933257	2.570485
O	4.164280	-3.403937	5.377820
H	4.067966	-4.359201	5.443136
H	4.522872	-3.123760	6.225589
H	-2.351130	-1.159386	1.245828

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	1.234717
O2	C28	1.346218
O2	C17	1.368724
N3	H70	1.058507
N3	C10	1.503604
N3	C8	1.498507
N3	C9	1.499358
N4	C5	1.473094
N4	C12	1.430679
N4	C13	1.365580
C5	H29	1.091532
C5	C7	1.530499
C5	C6	1.532504
C6	H31	1.090364
C6	C8	1.520777
C6	H30	1.088156
C7	C9	1.520286
C7	H33	1.085820
C7	H32	1.089528
C8	H35	1.089226
C8	H34	1.088278
C9	H36	1.089140
C9	H37	1.088243
C10	H39	1.089146
C10	H38	1.088903
C10	C11	1.526279
C11	C14	1.509863
C11	H40	1.090011
C11	H41	1.090152
C12	C16	1.391081
C12	C15	1.390254
C13	C17	1.467431
C14	C18	1.393335
C14	C19	1.393359
C15	H42	1.081213
C15	C20	1.388680
C16	H43	1.081690
C16	C21	1.388677
C17	C22	1.369669
C18	C24	1.389207
C18	H44	1.083451
C19	H45	1.083430
C19	C25	1.389158
C20	C23	1.390185
C20	H46	1.081128
C21	H47	1.081184
C21	C23	1.390887
C22	H48	1.073330
C22	C26	1.419162
C23	H49	1.081058
C24	C27	1.389729
C24	H50	1.081360
C25	H51	1.081357
C25	C27	1.389761
C26	H52	1.075828
C26	C28	1.360085
C27	H53	1.081159
C28	H54	1.075015
H55	O59	0.979106
O56	H57	0.972456
O56	H61	0.973918
H58	O65	1.003058
O59	H60	0.970798
O62	H64	0.960455
O62	H63	0.978202
O65	H66	0.959951
O67	H69	0.962185
O67	H68	0.962326

Total SCF energy

	Value	Units
Total Energy	-1572.48942237535516	Eh
Nuclear Repulsion	3540.06098197122765	Eh
Electronic Energy	-5112.55040132800423	Eh
One Electron Energy	-9162.88546387168935	Eh
Two Electron Energy	4050.33506254368558	Eh
Potential Energy	-3138.34514732635580	Eh
Kinetic Energy	1565.85572495100064	Eh
Virial Ratio	2.00423646784225

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1572.48942238	Eh
Nuclear Repulsion	3540.06098197	Eh

Report data

This HTML file

Title:	/Microsolvation Furanylfentanyl_Nprot_H2O_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451680
Program:	Orca 6.0.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C24H37N2O7
Calculation type:	Geometry optimization
Method:	DFT ( B3LYP )
Calculation type:	Geometry optimization
Method:
Calculation type:	Single point
Method:	DFT ( B3LYP )
Calculation type:	Geometry optimization
Method:	( Grid 0.1 )

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

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

Final results