/Bare_ion/Amide-N-prot/TDDFT_VGFC cis_Isofentanyl

JOB |

Atomic coordinates [Å]

54
/Bare_ion/Amide-N-prot/TDDFT_VGFC cis_Isofentanyl_AmideNprot
O	0.231398	2.120083	0.275938
N	0.943355	-1.515952	0.090683
N	-1.053588	0.222971	0.474661
C	-1.086112	-0.807049	1.592820
C	-1.218635	-2.240918	1.050938
C	0.259750	-0.719264	2.318257
C	-0.130556	-2.504222	-0.007317
C	1.376506	-1.378521	1.482272
C	-2.592078	-2.708359	0.582178
C	2.042487	-1.827350	-0.828088
C	-2.207621	0.285168	-0.428571
C	-0.657236	1.642401	0.892260
C	3.074817	-0.733250	-0.890463
C	-1.459061	2.280824	1.982044
C	-1.957361	0.233234	-1.788219
C	-3.493182	0.418448	0.067909
C	2.737930	0.523254	-1.383359
C	4.373418	-0.956855	-0.451356
C	-0.823684	3.570849	2.477598
C	-3.023078	0.297247	-2.672356
C	-4.550313	0.483603	-0.824274
C	3.676761	1.539316	-1.427907
C	5.320063	0.056998	-0.500009
C	-4.317144	0.420373	-2.190984
C	4.972055	1.306920	-0.985543
H	-1.918016	-0.564939	2.251811
H	-0.976790	-2.840601	1.932969
H	0.154855	-1.223192	3.278065
H	0.519728	0.315004	2.550105
H	0.254764	-3.526300	0.108743
H	-0.560957	-2.438993	-1.010244
H	1.646459	-2.359133	1.897262
H	2.272036	-0.761825	1.506012
H	-3.362242	-2.493303	1.323718
H	-2.571812	-3.789006	0.438424
H	-2.890874	-2.259390	-0.363240
H	1.599787	-1.981479	-1.815127
H	2.519274	-2.774662	-0.541520
H	-2.454180	2.469852	1.568857
H	-1.600883	1.564551	2.793707
H	-0.941656	0.141938	-2.154410
H	-3.683979	0.448407	1.132588
H	1.730557	0.713124	-1.735467
H	4.650600	-1.933410	-0.070779
H	0.166134	3.386795	2.893216
H	-1.444737	4.012356	3.254235
H	-0.718520	4.290660	1.668714
H	-2.838641	0.252259	-3.737093
H	-5.560153	0.579615	-0.448978
H	3.400644	2.512260	-1.813180
H	6.329472	-0.131804	-0.158447
H	-5.147895	0.468962	-2.882034
H	5.708778	2.098642	-1.024842
H	-0.208756	-0.122314	-0.055508

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	C12	1.182245
N2	C7	1.462726
N2	C8	1.463908
N2	C10	1.466015
N3	C4	1.520618
N3	C11	1.466795
N3	C12	1.531752
N3	H54	1.055482
C4	C5	1.538564
C4	H26	1.088554
C4	C6	1.531440
C5	H27	1.093658
C5	C9	1.524658
C5	C7	1.540503
C6	H29	1.091353
C6	C8	1.542931
C6	H28	1.089118
C7	H31	1.093326
C7	H30	1.098447
C8	H33	1.087590
C8	H32	1.098495
C9	H34	1.090543
C9	H36	1.088424
C9	H35	1.090355
C10	C13	1.505540
C10	H37	1.092696
C10	H38	1.098566
C11	C15	1.383463
C11	C16	1.384530
C12	C14	1.496040
C13	C18	1.388949
C13	C17	1.391130
C14	H39	1.093946
C14	H40	1.091768
C14	C19	1.521000
C15	C20	1.386199
C15	H41	1.083553
C16	H42	1.082055
C16	C21	1.384833
C17	C22	1.384113
C17	H43	1.083896
C18	H44	1.084126
C18	C23	1.387949
C19	H46	1.088026
C19	H47	1.087879
C19	H45	1.089199
C20	C24	1.386177
C20	H48	1.081529
C21	C24	1.387898
C21	H49	1.081592
C22	C25	1.388337
C22	H50	1.082264
C23	H51	1.082228
C23	C25	1.385337
C24	H52	1.081692
C25	H53	1.082187

Total SCF energy

	Value	Units
Total Energy	-1040.38674194	Eh
Nuclear Repulsion	2329.19743223	Eh
Electronic Energy	-3369.58417417	Eh
One Electron Energy	-6015.96802868	Eh
Two Electron Energy	2646.38385451	Eh
Potential Energy	-2075.89348293	Eh
Kinetic Energy	1035.50674099	Eh
Virial Ratio	2.00471267

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.55775	3.34109	-2.21666
y	-5.55410	5.16407	-0.39003
z	10.12782	-8.91976	1.20806
μ [Debye]			6.49284

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-38.234050	0.00	0	0.0000
1	singlet	-38.050743	4.99	40231	248.567	1.33E-02	-2.79E-01	-1.36E-02	-1.75E-01	3.30E-01
2	singlet	-38.033012	5.47	44123	226.643	1.55E-03	-2.96E-02	5.64E-03	1.03E-01	1.07E-01
3	singlet	-38.032148	5.49	44312	225.674	1.07E-03	-8.51E-02	-2.59E-02	-6.38E-03	8.92E-02
4	singlet	-38.022561	5.75	46416	215.443	2.53E-03	-1.20E-01	2.90E-02	-5.10E-02	1.34E-01
5	singlet	-38.011229	6.06	48903	204.487	4.04E-02	4.24E-01	2.73E-02	3.02E-01	5.21E-01
6	singlet	-38.010042	6.10	49164	203.404	5.37E-03	-1.17E-02	1.82E-01	-5.00E-02	1.89E-01
7	singlet	-38.007696	6.16	49679	201.295	9.78E-03	1.84E-01	1.63E-01	-6.61E-02	2.54E-01
8	singlet	-38.005055	6.23	50259	198.973	3.85E-03	1.50E-01	-3.95E-02	-3.22E-02	1.58E-01
9	singlet	-37.986667	6.73	54294	184.184	1.62E-01	-6.02E-01	8.79E-02	7.84E-01	9.93E-01
10	singlet	-37.984731	6.78	54719	182.754	4.51E-01	-1.40	-2.86E-02	-8.53E-01	1.64

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.99Osc. strength : 1.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
79a	-15.3292	91a	-2.8266	2.7
80a	-15.2213	91a	-2.8266	1.03
82a	-14.8545	91a	-2.8266	1.87
83a	-14.4288	91a	-2.8266	31.86
83a	-14.4288	93a	-1.6577	9.44
84a	-14.1945	91a	-2.8266	1.23
85a	-14.1282	91a	-2.8266	4.53
85a	-14.1282	93a	-1.6577	1.37
87a	-12.9905	91a	-2.8266	19.02
87a	-12.9905	93a	-1.6577	1.48

2 singlet∆E (eV): 5.47Osc. strength : 1.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-13.0883	91a	-2.8266	36.82
86a	-13.0883	92a	-2.0484	3
86a	-13.0883	93a	-1.6577	16.05
87a	-12.9905	91a	-2.8266	1.04
87a	-12.9905	92a	-2.0484	34.06
87a	-12.9905	93a	-1.6577	2.29
88a	-12.2974	92a	-2.0484	4.11

3 singlet∆E (eV): 5.49Osc. strength : 1.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-11.6757	94a	-0.8695	44.33
89a	-11.6757	95a	-0.6541	1.24
89a	-11.6757	96a	-0.5486	1.67
89a	-11.6757	98a	0.0680	1.2
90a	-11.5811	94a	-0.8695	2.14
90a	-11.5811	95a	-0.6541	45.61

4 singlet∆E (eV): 5.75Osc. strength : 2.53E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-14.4288	91a	-2.8266	5.13
83a	-14.4288	93a	-1.6577	1
87a	-12.9905	91a	-2.8266	1.96
87a	-12.9905	93a	-1.6577	1.1
88a	-12.2974	91a	-2.8266	54.53
89a	-11.6757	91a	-2.8266	12.42
90a	-11.5811	91a	-2.8266	16.14

5 singlet∆E (eV): 6.06Osc. strength : 4.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-14.4288	91a	-2.8266	6.84
85a	-14.1282	91a	-2.8266	1.5
86a	-13.0883	91a	-2.8266	1.51
86a	-13.0883	92a	-2.0484	20.88
86a	-13.0883	93a	-1.6577	1.06
87a	-12.9905	91a	-2.8266	45.97
87a	-12.9905	92a	-2.0484	2.35
87a	-12.9905	93a	-1.6577	10.62
88a	-12.2974	93a	-1.6577	3.74

6 singlet∆E (eV): 6.10Osc. strength : 5.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-14.4288	91a	-2.8266	1.13
88a	-12.2974	91a	-2.8266	11.83
89a	-11.6757	95a	-0.6541	11.79
90a	-11.5811	91a	-2.8266	43.93
90a	-11.5811	93a	-1.6577	3.06
90a	-11.5811	94a	-0.8695	20.86

7 singlet∆E (eV): 6.16Osc. strength : 9.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-12.2974	91a	-2.8266	4.33
89a	-11.6757	94a	-0.8695	1.12
89a	-11.6757	95a	-0.6541	21.57
90a	-11.5811	91a	-2.8266	28.7
90a	-11.5811	94a	-0.8695	36.09
90a	-11.5811	96a	-0.5486	1.39

8 singlet∆E (eV): 6.23Osc. strength : 3.85E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-12.9905	91a	-2.8266	1.45
88a	-12.2974	91a	-2.8266	6.81
89a	-11.6757	91a	-2.8266	79.46
89a	-11.6757	93a	-1.6577	4.61
90a	-11.5811	91a	-2.8266	4.92

9 singlet∆E (eV): 6.73Osc. strength : 1.62E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-13.0883	91a	-2.8266	52.35
86a	-13.0883	92a	-2.0484	1.13
87a	-12.9905	92a	-2.0484	27.46
88a	-12.2974	92a	-2.0484	14.02

10 singlet∆E (eV): 6.78Osc. strength : 4.51E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-14.4288	91a	-2.8266	5.59
83a	-14.4288	93a	-1.6577	1.45
85a	-14.1282	91a	-2.8266	1.2
86a	-13.0883	92a	-2.0484	48.91
87a	-12.9905	91a	-2.8266	24.18
87a	-12.9905	92a	-2.0484	2.02
87a	-12.9905	93a	-1.6577	6.13

Final results


Total Energy	-1040.38674194	Eh
Dispersion correction	-0.03368551	Eh
Final Single Point Energy	-1040.23712126	Eh
Nuclear Repulsion	2329.19743223	Eh

Report data

This HTML file

Title:	/Bare_ion/Amide-N-prot/TDDFT_VGFC cis_Isofentanyl_AmideNprot
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451609
Program:	Orca 5.0.4 - RELEASE
Author:	Ieritano, Christian
Formula:	C22H29N2O
Calculation type:	Single point
Method:	TDDFT ( wB97X-D3 no TDA )

GENERAL INFO