/Microsolvation Furanylfentanyl_Nprot_H2O

JOB |

Atomic coordinates [Å]

61
/Microsolvation Furanylfentanyl_Nprot_H2O_2
O	1.923375	-2.004155	0.526019
O	4.507652	-2.528908	0.693586
N	-2.068967	-0.416630	0.113085
N	2.188608	0.103763	-0.236719
C	0.732361	0.327071	-0.251556
C	0.001032	-0.583137	-1.246370
C	0.096475	0.239088	1.140021
C	-1.489223	-0.282287	-1.263303
C	-1.396490	0.520807	1.070489
C	-3.570942	-0.322607	0.141667
C	-4.159655	1.021832	-0.276080
C	2.989966	1.099757	-0.882313
C	2.687612	-1.084735	0.220792
C	-5.666355	0.948987	-0.207315
C	3.527994	0.848896	-2.139386
C	3.204256	2.324082	-0.258411
C	4.134564	-1.249907	0.380377
C	-6.404481	0.526915	-1.311127
C	-6.335482	1.260035	0.974559
C	4.300994	1.818684	-2.764054
C	3.970527	3.295039	-0.890082
C	5.244828	-0.446362	0.375889
C	4.523885	3.041127	-2.140502
C	-7.787300	0.417486	-1.236050
C	-7.718210	1.151521	1.052797
C	6.349007	-1.274029	0.701334
C	-8.446396	0.728239	-0.052635
C	5.841206	-2.523551	0.877490
H	0.619169	1.355254	-0.599010
H	0.168487	-1.624337	-0.980877
H	0.394682	-0.426198	-2.250867
H	0.552840	0.972897	1.804518
H	0.268633	-0.742845	1.572574
H	-2.025014	-0.976175	-1.907807
H	-1.689795	0.732284	-1.604407
H	-1.596930	1.534657	0.727574
H	-1.868409	0.384074	2.041349
H	-3.869864	-0.568591	1.159487
H	-3.936178	-1.114171	-0.511115
H	-3.801724	1.813799	0.381964
H	-3.851654	1.272853	-1.291300
H	3.357227	-0.109028	-2.610866
H	2.791743	2.502178	0.725575
H	-5.898139	0.293543	-2.240134
H	-5.775061	1.600837	1.836908
H	4.727688	1.620013	-3.737305
H	4.144671	4.243857	-0.401940
H	5.278255	0.606303	0.169167
H	5.126377	3.794861	-2.627852
H	-8.349669	0.096704	-2.102136
H	-8.226621	1.403468	1.973282
H	7.380223	-0.980484	0.789071
H	-9.522973	0.647940	0.005610
H	6.288408	-3.470581	1.121958
H	1.259526	-3.117404	1.687730
O	0.553240	-3.507612	2.239121
H	0.871801	-4.355095	2.557975
O	-1.690121	-2.954284	0.940145
H	-2.355126	-3.638909	1.039652
H	-1.866613	-1.395579	0.440768
H	-0.882250	-3.252105	1.433975

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	1.233918
O2	C17	1.368626
O2	C28	1.346186
N3	C10	1.505186
N3	C8	1.499532
N3	H60	1.051981
N3	C9	1.499212
N4	C5	1.473344
N4	C12	1.432121
N4	C13	1.367790
C5	H29	1.091191
C5	C6	1.533941
C5	C7	1.532507
C6	H30	1.087486
C6	C8	1.520414
C6	H31	1.090231
C7	C9	1.520903
C7	H32	1.090092
C7	H33	1.086707
C8	H34	1.088089
C8	H35	1.089007
C9	H36	1.088880
C9	H37	1.088105
C10	H38	1.088954
C10	H39	1.089080
C10	C11	1.525979
C11	H40	1.090114
C11	C14	1.510026
C11	H41	1.090205
C12	C15	1.390193
C12	C16	1.390736
C13	C17	1.465066
C14	C18	1.393333
C14	C19	1.393308
C15	C20	1.388606
C15	H42	1.081237
C16	H43	1.081718
C16	C21	1.388862
C17	C22	1.370544
C18	C24	1.389172
C18	H44	1.083466
C19	H45	1.083450
C19	C25	1.389184
C20	C23	1.390275
C20	H46	1.081090
C21	C23	1.390765
C21	H47	1.081140
C22	C26	1.417801
C22	H48	1.073292
C23	H49	1.081028
C24	C27	1.389765
C24	H50	1.081326
C25	H51	1.081319
C25	C27	1.389749
C26	C28	1.360220
C26	H52	1.075766
C27	H53	1.081138
C28	H54	1.075463
H55	O56	0.977310
O56	H57	0.959884
O58	H61	0.992583
O58	H59	0.959607

Total SCF energy

	Value	Units
Total Energy	-1343.15769973055967	Eh
Nuclear Repulsion	2898.77827844835656	Eh
Electronic Energy	-4241.93598305560499	Eh
One Electron Energy	-7566.91419241797394	Eh
Two Electron Energy	3324.97820936236894	Eh
Potential Energy	-2680.51201269354442	Eh
Kinetic Energy	1337.35431296298475	Eh
Virial Ratio	2.00433945343528

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-20.788091169	20.077598871	-0.710492298
y	1.788337626	-1.832176749	-0.043839123
z	0.784246350	-0.777118981	0.007127369
μ [Debye]			1.809453087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1343.15769973	Eh
Dispersion correction	-0.13242508	Eh
Final Single Point Energy	-1343.29066116	Eh
Nuclear Repulsion	2898.77827845	Eh

JOB |

Atomic coordinates [Å]

61
/Microsolvation Furanylfentanyl_Nprot_H2O_2
O	1.923375	-2.004155	0.526019
O	4.507652	-2.528908	0.693586
N	-2.068967	-0.416630	0.113085
N	2.188608	0.103763	-0.236719
C	0.732361	0.327071	-0.251556
C	0.001032	-0.583137	-1.246370
C	0.096475	0.239088	1.140021
C	-1.489223	-0.282287	-1.263303
C	-1.396490	0.520807	1.070489
C	-3.570942	-0.322607	0.141667
C	-4.159655	1.021832	-0.276080
C	2.989966	1.099757	-0.882313
C	2.687612	-1.084735	0.220792
C	-5.666355	0.948987	-0.207315
C	3.527994	0.848896	-2.139386
C	3.204256	2.324082	-0.258411
C	4.134564	-1.249907	0.380377
C	-6.404481	0.526915	-1.311127
C	-6.335482	1.260035	0.974559
C	4.300994	1.818684	-2.764054
C	3.970527	3.295039	-0.890082
C	5.244828	-0.446362	0.375889
C	4.523885	3.041127	-2.140502
C	-7.787300	0.417486	-1.236050
C	-7.718210	1.151521	1.052797
C	6.349007	-1.274029	0.701334
C	-8.446396	0.728239	-0.052635
C	5.841206	-2.523551	0.877490
H	0.619169	1.355254	-0.599010
H	0.168487	-1.624337	-0.980877
H	0.394682	-0.426198	-2.250867
H	0.552840	0.972897	1.804518
H	0.268633	-0.742845	1.572574
H	-2.025014	-0.976175	-1.907807
H	-1.689795	0.732284	-1.604407
H	-1.596930	1.534657	0.727574
H	-1.868409	0.384074	2.041349
H	-3.869864	-0.568591	1.159487
H	-3.936178	-1.114171	-0.511115
H	-3.801724	1.813799	0.381964
H	-3.851654	1.272853	-1.291300
H	3.357227	-0.109028	-2.610866
H	2.791743	2.502178	0.725575
H	-5.898139	0.293543	-2.240134
H	-5.775061	1.600837	1.836908
H	4.727688	1.620013	-3.737305
H	4.144671	4.243857	-0.401940
H	5.278255	0.606303	0.169167
H	5.126377	3.794861	-2.627852
H	-8.349669	0.096704	-2.102136
H	-8.226621	1.403468	1.973282
H	7.380223	-0.980484	0.789071
H	-9.522973	0.647940	0.005610
H	6.288408	-3.470581	1.121958
H	1.259526	-3.117404	1.687730
O	0.553240	-3.507612	2.239121
H	0.871801	-4.355095	2.557975
O	-1.690121	-2.954284	0.940145
H	-2.355126	-3.638909	1.039652
H	-1.866613	-1.395579	0.440768
H	-0.882250	-3.252105	1.433975

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	1.233918
O2	C17	1.368626
O2	C28	1.346186
N3	C10	1.505186
N3	C8	1.499532
N3	H60	1.051981
N3	C9	1.499212
N4	C5	1.473344
N4	C12	1.432121
N4	C13	1.367790
C5	H29	1.091191
C5	C6	1.533941
C5	C7	1.532507
C6	H30	1.087486
C6	C8	1.520414
C6	H31	1.090231
C7	C9	1.520903
C7	H32	1.090092
C7	H33	1.086707
C8	H34	1.088089
C8	H35	1.089007
C9	H36	1.088880
C9	H37	1.088105
C10	H38	1.088954
C10	H39	1.089080
C10	C11	1.525979
C11	H40	1.090114
C11	C14	1.510026
C11	H41	1.090205
C12	C15	1.390193
C12	C16	1.390736
C13	C17	1.465066
C14	C18	1.393333
C14	C19	1.393308
C15	C20	1.388606
C15	H42	1.081237
C16	H43	1.081718
C16	C21	1.388862
C17	C22	1.370544
C18	C24	1.389172
C18	H44	1.083466
C19	H45	1.083450
C19	C25	1.389184
C20	C23	1.390275
C20	H46	1.081090
C21	C23	1.390765
C21	H47	1.081140
C22	C26	1.417801
C22	H48	1.073292
C23	H49	1.081028
C24	C27	1.389765
C24	H50	1.081326
C25	H51	1.081319
C25	C27	1.389749
C26	C28	1.360220
C26	H52	1.075766
C27	H53	1.081138
C28	H54	1.075463
H55	O56	0.977310
O56	H57	0.959884
O58	H61	0.992583
O58	H59	0.959607

Total SCF energy

	Value	Units
Total Energy	-1343.15823607889661	Eh
Nuclear Repulsion	2897.53491256572897	Eh
Electronic Energy	-4240.69315252993329	Eh
One Electron Energy	-7564.47203228702983	Eh
Two Electron Energy	3323.77887975709609	Eh
Potential Energy	-2680.51352916949600	Eh
Kinetic Energy	1337.35529309059939	Eh
Virial Ratio	2.00433911842147

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-20.788091169	20.077605186	-0.710485982
y	1.788337626	-1.832180382	-0.043842756
z	0.784246350	-0.777129232	0.007117118
μ [Debye]			1.809437374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1343.15823608	Eh
Dispersion correction	-0.13242508	Eh
Final Single Point Energy	-1343.29066116	Eh
Nuclear Repulsion	2897.53491257	Eh
Zero point vibrational energy	0.51985812	Eh


Total enthalpy	-1342.73987757	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04989851	Eh
Rotational entropy	0.017597	Eh
Translational entropy	0.02087483	Eh
Final entropy	0.08837033	Eh
Final Gibbs free energy	-1342.82824791	Eh

JOB |

Atomic coordinates [Å]

61
/Microsolvation Furanylfentanyl_Nprot_H2O_2
O	1.923375	-2.004155	0.526019
O	4.507652	-2.528908	0.693586
N	-2.068967	-0.416630	0.113085
N	2.188608	0.103763	-0.236719
C	0.732361	0.327071	-0.251556
C	0.001032	-0.583137	-1.246370
C	0.096475	0.239088	1.140021
C	-1.489223	-0.282287	-1.263303
C	-1.396490	0.520807	1.070489
C	-3.570942	-0.322607	0.141667
C	-4.159655	1.021832	-0.276080
C	2.989966	1.099757	-0.882313
C	2.687612	-1.084735	0.220792
C	-5.666355	0.948987	-0.207315
C	3.527994	0.848896	-2.139386
C	3.204256	2.324082	-0.258411
C	4.134564	-1.249907	0.380377
C	-6.404481	0.526915	-1.311127
C	-6.335482	1.260035	0.974559
C	4.300994	1.818684	-2.764054
C	3.970527	3.295039	-0.890082
C	5.244828	-0.446362	0.375889
C	4.523885	3.041127	-2.140502
C	-7.787300	0.417486	-1.236050
C	-7.718210	1.151521	1.052797
C	6.349007	-1.274029	0.701334
C	-8.446396	0.728239	-0.052635
C	5.841206	-2.523551	0.877490
H	0.619169	1.355254	-0.599010
H	0.168487	-1.624337	-0.980877
H	0.394682	-0.426198	-2.250867
H	0.552840	0.972897	1.804518
H	0.268633	-0.742845	1.572574
H	-2.025014	-0.976175	-1.907807
H	-1.689795	0.732284	-1.604407
H	-1.596930	1.534657	0.727574
H	-1.868409	0.384074	2.041349
H	-3.869864	-0.568591	1.159487
H	-3.936178	-1.114171	-0.511115
H	-3.801724	1.813799	0.381964
H	-3.851654	1.272853	-1.291300
H	3.357227	-0.109028	-2.610866
H	2.791743	2.502178	0.725575
H	-5.898139	0.293543	-2.240134
H	-5.775061	1.600837	1.836908
H	4.727688	1.620013	-3.737305
H	4.144671	4.243857	-0.401940
H	5.278255	0.606303	0.169167
H	5.126377	3.794861	-2.627852
H	-8.349669	0.096704	-2.102136
H	-8.226621	1.403468	1.973282
H	7.380223	-0.980484	0.789071
H	-9.522973	0.647940	0.005610
H	6.288408	-3.470581	1.121958
H	1.259526	-3.117404	1.687730
O	0.553240	-3.507612	2.239121
H	0.871801	-4.355095	2.557975
O	-1.690121	-2.954284	0.940145
H	-2.355126	-3.638909	1.039652
H	-1.866613	-1.395579	0.440768
H	-0.882250	-3.252105	1.433975

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	1.233918
O2	C17	1.368626
O2	C28	1.346186
N3	C10	1.505186
N3	C8	1.499532
N3	H60	1.051981
N3	C9	1.499212
N4	C5	1.473344
N4	C12	1.432121
N4	C13	1.367790
C5	H29	1.091191
C5	C6	1.533941
C5	C7	1.532507
C6	H30	1.087486
C6	C8	1.520414
C6	H31	1.090231
C7	C9	1.520903
C7	H32	1.090092
C7	H33	1.086707
C8	H34	1.088089
C8	H35	1.089007
C9	H36	1.088880
C9	H37	1.088105
C10	H38	1.088954
C10	H39	1.089080
C10	C11	1.525979
C11	H40	1.090114
C11	C14	1.510026
C11	H41	1.090205
C12	C15	1.390193
C12	C16	1.390736
C13	C17	1.465066
C14	C18	1.393333
C14	C19	1.393308
C15	C20	1.388606
C15	H42	1.081237
C16	H43	1.081718
C16	C21	1.388862
C17	C22	1.370544
C18	C24	1.389172
C18	H44	1.083466
C19	H45	1.083450
C19	C25	1.389184
C20	C23	1.390275
C20	H46	1.081090
C21	C23	1.390765
C21	H47	1.081140
C22	C26	1.417801
C22	H48	1.073292
C23	H49	1.081028
C24	C27	1.389765
C24	H50	1.081326
C25	H51	1.081319
C25	C27	1.389749
C26	C28	1.360220
C26	H52	1.075766
C27	H53	1.081138
C28	H54	1.075463
H55	O56	0.977310
O56	H57	0.959884
O58	H61	0.992583
O58	H59	0.959607

Total SCF energy

	Value	Units
Total Energy	-1335.56433861983942	Eh
Nuclear Repulsion	2897.53491256572897	Eh
Electronic Energy	-4233.09925118556839	Eh
One Electron Energy	-7560.90005555764219	Eh
Two Electron Energy	3327.80080437207380	Eh
Potential Energy	-2669.82913822458386	Eh
Kinetic Energy	1334.26479960474444	Eh
Virial Ratio	2.00097397384348
CCSD Energy	-1340.93483206	Eh
CCSD(T) Energy	-1341.17666658
T1 diagnostic	0.010712566

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-20.788091169	20.188069269	-0.600021900
y	1.788337626	-1.757104245	0.031233381
z	0.784246350	-0.799104081	-0.014857731
μ [Debye]			1.527666182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1335.56433862	Eh
Final Single Point Energy	-1341.17666658	Eh
Nuclear Repulsion	2897.53491257	Eh
CCSD Energy	-1340.93483206	Eh
CCSD(T) Energy	-1341.17666658

Report data

This HTML file

Title:	/Microsolvation Furanylfentanyl_Nprot_H2O_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451677
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