/Microsolvation Furanylfentanyl_Nprot_H2O

JOB |

Atomic coordinates [Å]

67
/Microsolvation Furanylfentanyl_Nprot_H2O_4
O	2.174651	-1.626288	1.220089
O	4.741723	-2.162802	1.243180
N	-1.874476	-0.253741	0.630264
N	2.349144	0.244838	-0.033727
C	0.886506	0.412726	-0.054362
C	0.153778	-0.761806	-0.711744
C	0.305166	0.700924	1.335208
C	-1.345006	-0.506392	-0.748902
C	-1.196263	0.926458	1.256375
C	-3.376300	-0.179701	0.687187
C	-4.014545	0.956252	-0.107231
C	3.128130	1.340321	-0.524237
C	2.892478	-0.843334	0.592407
C	-5.513549	0.908024	0.067903
C	3.201803	1.577290	-1.892877
C	3.789969	2.176169	0.368225
C	4.329184	-1.110315	0.472704
C	-6.300815	0.140413	-0.787829
C	-6.125405	1.594774	1.114468
C	3.949371	2.646527	-2.368903
C	4.544336	3.238686	-0.111695
C	5.385960	-0.660715	-0.274222
C	4.625594	3.474598	-1.479346
C	-7.675084	0.059988	-0.601753
C	-7.499482	1.516545	1.303261
C	6.495550	-1.481539	0.055331
C	-8.276689	0.747167	0.445749
C	6.044174	-2.372138	0.979796
H	0.721412	1.295216	-0.674995
H	0.362149	-1.680247	-0.168651
H	0.505452	-0.895659	-1.734899
H	0.766684	1.595744	1.753529
H	0.525568	-0.133529	1.997648
H	-1.881459	-1.365564	-1.146744
H	-1.587838	0.364199	-1.356518
H	-1.437538	1.801226	0.654049
H	-1.629941	1.060659	2.245585
H	-3.636034	-0.096007	1.741392
H	-3.739798	-1.144182	0.337201
H	-3.638123	1.920018	0.236493
H	-3.767829	0.865284	-1.165175
H	2.694297	0.911751	-2.578137
H	3.728077	1.978124	1.429356
H	-5.839704	-0.390031	-1.612332
H	-5.526858	2.204749	1.780485
H	4.013401	2.825948	-3.433157
H	5.066674	3.882546	0.582164
H	5.379876	0.150926	-0.976762
H	5.213383	4.302033	-1.851551
H	-8.275859	-0.533304	-1.277309
H	-7.963188	2.060603	2.114623
H	7.493274	-1.417019	-0.341855
H	-9.346729	0.688889	0.588948
H	6.501502	-3.184314	1.515845
H	2.533344	-3.384278	1.296543
O	-1.526861	-2.461004	2.093994
H	-1.757293	-2.551998	3.021285
O	-0.159083	-4.621100	1.584188
H	-0.987232	-3.270558	1.862745
H	-0.479466	-5.323494	1.014874
O	4.894250	-5.392905	2.326458
H	4.918213	-5.599163	3.265866
H	5.197939	-6.189724	1.880736
O	2.437018	-4.351714	1.226014
H	0.830746	-4.601812	1.494927
H	3.219079	-4.737127	1.648822
H	-1.637276	-1.101184	1.215408

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	1.233806
O2	C17	1.368046
O2	C28	1.345203
N3	C10	1.504725
N3	C8	1.498756
N3	H67	1.056796
N3	C9	1.498285
N4	C12	1.430910
N4	C5	1.472387
N4	C13	1.367982
C5	H29	1.091435
C5	C7	1.533597
C5	C6	1.532503
C6	H31	1.090155
C6	C8	1.520845
C6	H30	1.087153
C7	C9	1.520319
C7	H33	1.087987
C7	H32	1.090273
C8	H34	1.088226
C8	H35	1.089079
C9	H36	1.089142
C9	H37	1.088404
C10	H38	1.088951
C10	H39	1.088506
C10	C11	1.526056
C11	H41	1.090133
C11	H40	1.090268
C11	C14	1.509970
C12	C16	1.390382
C12	C15	1.390956
C13	C17	1.466196
C14	C18	1.393302
C14	C19	1.393302
C15	C20	1.388786
C15	H42	1.081705
C16	H43	1.081227
C16	C21	1.388645
C17	C22	1.369969
C18	C24	1.389139
C18	H44	1.083420
C19	H45	1.083470
C19	C25	1.389190
C20	H46	1.081170
C20	C23	1.390788
C21	H47	1.081126
C21	C23	1.390225
C22	C26	1.418995
C22	H48	1.073481
C23	H49	1.081056
C24	C27	1.389750
C24	H50	1.081343
C25	H51	1.081356
C25	C27	1.389719
C26	H52	1.075813
C26	C28	1.360714
C27	H53	1.081151
C28	H54	1.075234
H55	O64	0.974775
O56	H59	1.000027
O56	H57	0.959816
O58	H60	0.959229
O58	H65	0.994033
O61	H62	0.962083
O61	H63	0.962193
O64	H66	0.968984

Total SCF energy

	Value	Units
Total Energy	-1496.02094074455954	Eh
Nuclear Repulsion	3298.00440338910948	Eh
Electronic Energy	-4794.02534983306214	Eh
One Electron Energy	-8574.30863614160990	Eh
Two Electron Energy	3780.28328630854730	Eh
Potential Energy	-2985.88453035697512	Eh
Kinetic Energy	1489.86358961241558	Eh
Virial Ratio	2.00413282878720

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-16.674824287	16.512171876	-0.162652412
y	-5.853609003	5.612588583	-0.241020420
z	2.259805561	-2.066903270	0.192902291
μ [Debye]			0.886930697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1496.02094074	Eh
Dispersion correction	-0.13847001	Eh
Final Single Point Energy	-1496.18303677	Eh
Nuclear Repulsion	3298.00440339	Eh

JOB |

Atomic coordinates [Å]

67
/Microsolvation Furanylfentanyl_Nprot_H2O_4
O	2.174651	-1.626288	1.220089
O	4.741723	-2.162802	1.243180
N	-1.874476	-0.253741	0.630264
N	2.349144	0.244838	-0.033727
C	0.886506	0.412726	-0.054362
C	0.153778	-0.761806	-0.711744
C	0.305166	0.700924	1.335208
C	-1.345006	-0.506392	-0.748902
C	-1.196263	0.926458	1.256375
C	-3.376300	-0.179701	0.687187
C	-4.014545	0.956252	-0.107231
C	3.128130	1.340321	-0.524237
C	2.892478	-0.843334	0.592407
C	-5.513549	0.908024	0.067903
C	3.201803	1.577290	-1.892877
C	3.789969	2.176169	0.368225
C	4.329184	-1.110315	0.472704
C	-6.300815	0.140413	-0.787829
C	-6.125405	1.594774	1.114468
C	3.949371	2.646527	-2.368903
C	4.544336	3.238686	-0.111695
C	5.385960	-0.660715	-0.274222
C	4.625594	3.474598	-1.479346
C	-7.675084	0.059988	-0.601753
C	-7.499482	1.516545	1.303261
C	6.495550	-1.481539	0.055331
C	-8.276689	0.747167	0.445749
C	6.044174	-2.372138	0.979796
H	0.721412	1.295216	-0.674995
H	0.362149	-1.680247	-0.168651
H	0.505452	-0.895659	-1.734899
H	0.766684	1.595744	1.753529
H	0.525568	-0.133529	1.997648
H	-1.881459	-1.365564	-1.146744
H	-1.587838	0.364199	-1.356518
H	-1.437538	1.801226	0.654049
H	-1.629941	1.060659	2.245585
H	-3.636034	-0.096007	1.741392
H	-3.739798	-1.144182	0.337201
H	-3.638123	1.920018	0.236493
H	-3.767829	0.865284	-1.165175
H	2.694297	0.911751	-2.578137
H	3.728077	1.978124	1.429356
H	-5.839704	-0.390031	-1.612332
H	-5.526858	2.204749	1.780485
H	4.013401	2.825948	-3.433157
H	5.066674	3.882546	0.582164
H	5.379876	0.150926	-0.976762
H	5.213383	4.302033	-1.851551
H	-8.275859	-0.533304	-1.277309
H	-7.963188	2.060603	2.114623
H	7.493274	-1.417019	-0.341855
H	-9.346729	0.688889	0.588948
H	6.501502	-3.184314	1.515845
H	2.533344	-3.384278	1.296543
O	-1.526861	-2.461004	2.093994
H	-1.757293	-2.551998	3.021285
O	-0.159083	-4.621100	1.584188
H	-0.987232	-3.270558	1.862745
H	-0.479466	-5.323494	1.014874
O	4.894250	-5.392905	2.326458
H	4.918213	-5.599163	3.265866
H	5.197939	-6.189724	1.880736
O	2.437018	-4.351714	1.226014
H	0.830746	-4.601812	1.494927
H	3.219079	-4.737127	1.648822
H	-1.637276	-1.101184	1.215408

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	1.233806
O2	C17	1.368046
O2	C28	1.345203
N3	C10	1.504725
N3	C8	1.498756
N3	H67	1.056796
N3	C9	1.498285
N4	C12	1.430910
N4	C5	1.472387
N4	C13	1.367982
C5	H29	1.091435
C5	C7	1.533597
C5	C6	1.532503
C6	H31	1.090155
C6	C8	1.520845
C6	H30	1.087153
C7	C9	1.520319
C7	H33	1.087987
C7	H32	1.090273
C8	H34	1.088226
C8	H35	1.089079
C9	H36	1.089142
C9	H37	1.088404
C10	H38	1.088951
C10	H39	1.088506
C10	C11	1.526056
C11	H41	1.090133
C11	H40	1.090268
C11	C14	1.509970
C12	C16	1.390382
C12	C15	1.390956
C13	C17	1.466196
C14	C18	1.393302
C14	C19	1.393302
C15	C20	1.388786
C15	H42	1.081705
C16	H43	1.081227
C16	C21	1.388645
C17	C22	1.369969
C18	C24	1.389139
C18	H44	1.083420
C19	H45	1.083470
C19	C25	1.389190
C20	H46	1.081170
C20	C23	1.390788
C21	H47	1.081126
C21	C23	1.390225
C22	C26	1.418995
C22	H48	1.073481
C23	H49	1.081056
C24	C27	1.389750
C24	H50	1.081343
C25	H51	1.081356
C25	C27	1.389719
C26	H52	1.075813
C26	C28	1.360714
C27	H53	1.081151
C28	H54	1.075234
H55	O64	0.974775
O56	H59	1.000027
O56	H57	0.959816
O58	H60	0.959229
O58	H65	0.994033
O61	H62	0.962083
O61	H63	0.962193
O64	H66	0.968984

Total SCF energy

	Value	Units
Total Energy	-1496.04456676373138	Eh
Nuclear Repulsion	3286.68313869141548	Eh
Electronic Energy	-4782.72770484222292	Eh
One Electron Energy	-8552.10955033864957	Eh
Two Electron Energy	3769.38184549642665	Eh
Potential Energy	-2985.73376192594333	Eh
Kinetic Energy	1489.68919516221194	Eh
Virial Ratio	2.00426623997956

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-16.674824287	16.512159046	-0.162665241
y	-5.853609003	5.612594885	-0.241014118
z	2.259805561	-2.066935754	0.192869807
μ [Debye]			0.886889192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1496.04456676	Eh
Dispersion correction	-0.13847001	Eh
Final Single Point Energy	-1496.18303677	Eh
Nuclear Repulsion	3286.68313869	Eh
Zero point vibrational energy	0.5687491	Eh


Total enthalpy	-1495.57713589	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06204763	Eh
Rotational entropy	0.01789963	Eh
Translational entropy	0.0209937	Eh
Final entropy	0.10094096	Eh
Final Gibbs free energy	-1495.67807685	Eh

JOB |

Atomic coordinates [Å]

67
/Microsolvation Furanylfentanyl_Nprot_H2O_4
O	2.174651	-1.626288	1.220089
O	4.741723	-2.162802	1.243180
N	-1.874476	-0.253741	0.630264
N	2.349144	0.244838	-0.033727
C	0.886506	0.412726	-0.054362
C	0.153778	-0.761806	-0.711744
C	0.305166	0.700924	1.335208
C	-1.345006	-0.506392	-0.748902
C	-1.196263	0.926458	1.256375
C	-3.376300	-0.179701	0.687187
C	-4.014545	0.956252	-0.107231
C	3.128130	1.340321	-0.524237
C	2.892478	-0.843334	0.592407
C	-5.513549	0.908024	0.067903
C	3.201803	1.577290	-1.892877
C	3.789969	2.176169	0.368225
C	4.329184	-1.110315	0.472704
C	-6.300815	0.140413	-0.787829
C	-6.125405	1.594774	1.114468
C	3.949371	2.646527	-2.368903
C	4.544336	3.238686	-0.111695
C	5.385960	-0.660715	-0.274222
C	4.625594	3.474598	-1.479346
C	-7.675084	0.059988	-0.601753
C	-7.499482	1.516545	1.303261
C	6.495550	-1.481539	0.055331
C	-8.276689	0.747167	0.445749
C	6.044174	-2.372138	0.979796
H	0.721412	1.295216	-0.674995
H	0.362149	-1.680247	-0.168651
H	0.505452	-0.895659	-1.734899
H	0.766684	1.595744	1.753529
H	0.525568	-0.133529	1.997648
H	-1.881459	-1.365564	-1.146744
H	-1.587838	0.364199	-1.356518
H	-1.437538	1.801226	0.654049
H	-1.629941	1.060659	2.245585
H	-3.636034	-0.096007	1.741392
H	-3.739798	-1.144182	0.337201
H	-3.638123	1.920018	0.236493
H	-3.767829	0.865284	-1.165175
H	2.694297	0.911751	-2.578137
H	3.728077	1.978124	1.429356
H	-5.839704	-0.390031	-1.612332
H	-5.526858	2.204749	1.780485
H	4.013401	2.825948	-3.433157
H	5.066674	3.882546	0.582164
H	5.379876	0.150926	-0.976762
H	5.213383	4.302033	-1.851551
H	-8.275859	-0.533304	-1.277309
H	-7.963188	2.060603	2.114623
H	7.493274	-1.417019	-0.341855
H	-9.346729	0.688889	0.588948
H	6.501502	-3.184314	1.515845
H	2.533344	-3.384278	1.296543
O	-1.526861	-2.461004	2.093994
H	-1.757293	-2.551998	3.021285
O	-0.159083	-4.621100	1.584188
H	-0.987232	-3.270558	1.862745
H	-0.479466	-5.323494	1.014874
O	4.894250	-5.392905	2.326458
H	4.918213	-5.599163	3.265866
H	5.197939	-6.189724	1.880736
O	2.437018	-4.351714	1.226014
H	0.830746	-4.601812	1.494927
H	3.219079	-4.737127	1.648822
H	-1.637276	-1.101184	1.215408

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	1.233806
O2	C17	1.368046
O2	C28	1.345203
N3	C10	1.504725
N3	C8	1.498756
N3	H67	1.056796
N3	C9	1.498285
N4	C12	1.430910
N4	C5	1.472387
N4	C13	1.367982
C5	H29	1.091435
C5	C7	1.533597
C5	C6	1.532503
C6	H31	1.090155
C6	C8	1.520845
C6	H30	1.087153
C7	C9	1.520319
C7	H33	1.087987
C7	H32	1.090273
C8	H34	1.088226
C8	H35	1.089079
C9	H36	1.089142
C9	H37	1.088404
C10	H38	1.088951
C10	H39	1.088506
C10	C11	1.526056
C11	H41	1.090133
C11	H40	1.090268
C11	C14	1.509970
C12	C16	1.390382
C12	C15	1.390956
C13	C17	1.466196
C14	C18	1.393302
C14	C19	1.393302
C15	C20	1.388786
C15	H42	1.081705
C16	H43	1.081227
C16	C21	1.388645
C17	C22	1.369969
C18	C24	1.389139
C18	H44	1.083420
C19	H45	1.083470
C19	C25	1.389190
C20	H46	1.081170
C20	C23	1.390788
C21	H47	1.081126
C21	C23	1.390225
C22	C26	1.418995
C22	H48	1.073481
C23	H49	1.081056
C24	C27	1.389750
C24	H50	1.081343
C25	H51	1.081356
C25	C27	1.389719
C26	H52	1.075813
C26	C28	1.360714
C27	H53	1.081151
C28	H54	1.075234
H55	O64	0.974775
O56	H59	1.000027
O56	H57	0.959816
O58	H60	0.959229
O58	H65	0.994033
O61	H62	0.962083
O61	H63	0.962193
O64	H66	0.968984

Total SCF energy

	Value	Units
Total Energy	-1487.70676894339977	Eh
Nuclear Repulsion	3286.68313869141548	Eh
Electronic Energy	-4774.38990763481524	Eh
One Electron Energy	-8548.54737118833873	Eh
Two Electron Energy	3774.15746355352348	Eh
Potential Energy	-2973.96645694744529	Eh
Kinetic Energy	1486.25968800404576	Eh
Virial Ratio	2.00097363936534
CCSD Energy	-1493.62150499	Eh
CCSD(T) Energy	-1493.87925304
T1 diagnostic	0.010511116

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-16.674824287	16.610121463	-0.064702825
y	-5.853609003	5.693127399	-0.160481604
z	2.259805561	-2.134603233	0.125202328
μ [Debye]			0.542877260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1487.70676894	Eh
Final Single Point Energy	-1493.87925304	Eh
Nuclear Repulsion	3286.68313869	Eh
CCSD Energy	-1493.62150499	Eh
CCSD(T) Energy	-1493.87925304

Report data

This HTML file

Title:	/Microsolvation Furanylfentanyl_Nprot_H2O_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451679
Program:	Orca 6.0.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C24H35N2O6
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