/Bare_ion/O-prot/TDDFT_VGFC cis_Isofentanyl

JOB |

Atomic coordinates [Å]

54
/Bare_ion/O-prot/TDDFT_VGFC cis_Isofentanyl_Oprot
O	-2.609129	-1.276540	1.400164
N	1.846998	-0.623164	-1.182619
N	-1.984994	0.549459	0.293766
C	-0.586897	-0.013965	0.194934
C	-0.504673	-1.212222	-0.766067
C	0.414996	1.074406	-0.166842
C	0.953396	-1.686658	-0.764920
C	1.814748	0.469532	-0.228428
C	-1.008544	-0.924129	-2.177478
C	3.202906	-1.086966	-1.494323
C	-2.273811	1.896827	-0.168626
C	-2.929055	-0.111004	0.890827
C	3.965757	-1.684119	-0.328508
C	-4.333888	0.407568	1.024359
C	-2.158113	2.939115	0.740257
C	-2.650149	2.124234	-1.482453
C	4.746829	-0.878877	0.497818
C	3.879699	-3.045303	-0.043746
C	-5.317867	-0.595773	1.619269
C	-2.426545	4.235568	0.324382
C	-2.918383	3.425467	-1.889929
C	5.413189	-1.415265	1.592233
C	4.544121	-3.588100	1.048685
C	-2.806496	4.478129	-0.990556
C	5.309337	-2.772027	1.872464
H	-0.353886	-0.376701	1.200035
H	-1.097806	-2.028715	-0.347638
H	0.397456	1.872174	0.578586
H	0.171476	1.517932	-1.133309
H	1.211277	-2.069483	0.237777
H	1.049011	-2.523289	-1.461224
H	2.121695	0.144886	0.781031
H	2.520340	1.240038	-0.547147
H	-0.493154	-0.077700	-2.631670
H	-2.085474	-0.738673	-2.189249
H	-0.829494	-1.794100	-2.812142
H	3.753516	-0.232717	-1.896948
H	3.117220	-1.824634	-2.296451
H	-4.287509	1.316147	1.630884
H	-4.655483	0.735229	0.033354
H	-1.852665	2.737649	1.761643
H	-2.726765	1.302796	-2.182307
H	4.848227	0.179036	0.273960
H	3.298821	-3.692900	-0.693957
H	-6.309059	-0.145105	1.659875
H	-5.061035	-0.869456	2.647868
H	-5.403079	-1.499948	1.009799
H	-2.334971	5.055451	1.026907
H	-3.212192	3.614112	-2.915719
H	6.023718	-0.775910	2.220382
H	4.474463	-4.651341	1.250660
H	-3.013716	5.491048	-1.315235
H	5.834931	-3.194626	2.721402
H	-3.377661	-1.691166	1.817716

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	H54	0.967939
O1	C12	1.311583
N2	C8	1.451036
N2	C10	1.466546
N2	C7	1.450523
N3	C11	1.453486
N3	C12	1.297669
N3	C4	1.510592
C4	C5	1.538214
C4	C6	1.522900
C4	H26	1.093663
C5	C7	1.533315
C5	C9	1.526095
C5	H27	1.092497
C6	H28	1.091973
C6	C8	1.526097
C6	H29	1.090906
C7	H31	1.092672
C7	H30	1.103838
C8	H33	1.092301
C8	H32	1.103911
C9	H36	1.091653
C9	H35	1.092845
C9	H34	1.090119
C10	C13	1.515803
C10	H38	1.093117
C10	H37	1.093170
C11	C15	1.387739
C11	C16	1.385455
C12	C14	1.503431
C13	C17	1.393306
C13	C18	1.393312
C14	C19	1.526049
C14	H39	1.093407
C14	H40	1.092189
C15	H41	1.084950
C15	C20	1.387731
C16	H42	1.081862
C16	C21	1.389674
C17	H43	1.086082
C17	C22	1.389062
C18	C23	1.389061
C18	H44	1.086083
C19	H47	1.093731
C19	H45	1.089593
C19	H46	1.094934
C20	H48	1.083575
C20	C24	1.390058
C21	C24	1.389060
C21	H49	1.083585
C22	C25	1.389287
C22	H50	1.084478
C23	C25	1.389296
C23	H51	1.084494
C24	H52	1.083680
C25	H53	1.084221

Total SCF energy

	Value	Units
Total Energy	-1040.40255482	Eh
Nuclear Repulsion	2220.10170698	Eh
Electronic Energy	-3260.50426179	Eh
One Electron Energy	-5799.42215657	Eh
Two Electron Energy	2538.91789478	Eh
Potential Energy	-2075.73667379	Eh
Kinetic Energy	1035.33411898	Eh
Virial Ratio	2.00489546

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.79975	3.27322	-4.52653
y	-2.81503	3.65764	0.84261
z	-1.45817	2.52936	1.07120
μ [Debye]			12.01573

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	-38.234631	0.00	0	0.0000
1	singlet	-38.038081	5.35	43138	231.819	4.78E-03	-1.72E-01	-7.59E-03	8.18E-02	1.91E-01
2	singlet	-38.033026	5.49	44247	226.006	9.62E-06	-5.36E-03	-6.15E-03	2.25E-03	8.36E-03
3	singlet	-38.032327	5.50	44401	225.225	2.13E-03	1.51E-02	6.83E-02	1.04E-01	1.25E-01
4	singlet	-38.015030	5.98	48197	207.485	1.22E-02	4.74E-02	-2.26E-01	1.73E-01	2.89E-01
5	singlet	-38.009347	6.13	49444	202.251	3.52E-02	3.89E-01	-2.16E-01	1.89E-01	4.84E-01
6	singlet	-38.007227	6.19	49909	200.366	3.42E-04	-3.21E-02	2.61E-02	2.34E-02	4.75E-02
7	singlet	-38.003573	6.29	50711	197.197	6.37E-03	-1.77E-01	9.98E-02	5.57E-03	2.03E-01
8	singlet	-38.001048	6.36	51265	195.065	1.64E-02	-1.51E-01	-2.86E-01	2.03E-02	3.24E-01
9	singlet	-37.999943	6.39	51508	194.147	4.00E-02	-4.22E-01	2.49E-01	-1.22E-01	5.05E-01
10	singlet	-37.996477	6.48	52269	191.321	3.31E-03	-1.38E-01	-3.91E-02	-1.13E-02	1.44E-01
11	singlet	-37.991594	6.61	53340	187.478	2.37E-04	-1.20E-02	-1.83E-02	3.13E-02	3.83E-02
12	singlet	-37.990285	6.65	53628	186.473	2.21E-03	1.08E-01	-4.12E-02	7.47E-03	1.16E-01
13	singlet	-37.983700	6.83	55073	181.580	1.30E-03	-5.11E-02	-5.26E-02	-4.91E-02	8.83E-02
14	singlet	-37.982898	6.85	55249	181.001	2.65E-01	9.68E-01	6.48E-01	-4.70E-01	1.25
15	singlet	-37.977364	7.00	56464	177.107	7.53E-01	-1.29	1.21	-1.10	2.09

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 5.35Osc. strength : 4.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-11.1593	91a	-2.7152	12.74
90a	-10.8932	91a	-2.7152	85.12

2 singlet∆E (eV): 5.49Osc. strength : 9.62E-06

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-11.2237	95a	-0.3181	43.89
88a	-11.2237	97a	-0.1405	2.58
89a	-11.1593	96a	-0.2255	36.33
90a	-10.8932	96a	-0.2255	14

3 singlet∆E (eV): 5.50Osc. strength : 2.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-12.8987	91a	-2.7152	2.23
86a	-12.8987	92a	-2.0490	2.05
86a	-12.8987	93a	-1.8786	40.23
87a	-12.8779	91a	-2.7152	4.85
87a	-12.8779	92a	-2.0490	45.99
87a	-12.8779	93a	-1.8786	1.21
87a	-12.8779	94a	-0.9443	1.69

4 singlet∆E (eV): 5.98Osc. strength : 1.22E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
70a	-16.2692	91a	-2.7152	2.6
86a	-12.8987	91a	-2.7152	86.38
86a	-12.8987	92a	-2.0490	2.73
87a	-12.8779	93a	-1.8786	4.09

5 singlet∆E (eV): 6.13Osc. strength : 3.52E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-11.2237	96a	-0.2255	34
89a	-11.1593	95a	-0.3181	28.24
89a	-11.1593	97a	-0.1405	1.96
90a	-10.8932	95a	-0.3181	30.43

6 singlet∆E (eV): 6.19Osc. strength : 3.42E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-12.8987	91a	-2.7152	3.05
86a	-12.8987	92a	-2.0490	41.01
86a	-12.8987	93a	-1.8786	2.84
87a	-12.8779	91a	-2.7152	13.8
87a	-12.8779	92a	-2.0490	4.95
87a	-12.8779	93a	-1.8786	29.52
90a	-10.8932	92a	-2.0490	1.4

7 singlet∆E (eV): 6.29Osc. strength : 6.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-11.2237	96a	-0.2255	1.46
89a	-11.1593	92a	-2.0490	9.77
89a	-11.1593	95a	-0.3181	5.37
90a	-10.8932	92a	-2.0490	67.16
90a	-10.8932	93a	-1.8786	2.01
90a	-10.8932	95a	-0.3181	5.75

8 singlet∆E (eV): 6.36Osc. strength : 1.64E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-12.8987	91a	-2.7152	2.27
86a	-12.8987	92a	-2.0490	8.99
87a	-12.8779	91a	-2.7152	76.22
87a	-12.8779	93a	-1.8786	5.43
89a	-11.1593	91a	-2.7152	1.69

9 singlet∆E (eV): 6.39Osc. strength : 4.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-13.9430	95a	-0.3181	1.09
88a	-11.2237	96a	-0.2255	3.42
89a	-11.1593	92a	-2.0490	1.92
89a	-11.1593	95a	-0.3181	23.13
90a	-10.8932	92a	-2.0490	14.2
90a	-10.8932	94a	-0.9443	1.52
90a	-10.8932	95a	-0.3181	43.68

10 singlet∆E (eV): 6.48Osc. strength : 3.31E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-12.8779	91a	-2.7152	1.34
89a	-11.1593	91a	-2.7152	83.22
90a	-10.8932	91a	-2.7152	12.6

11 singlet∆E (eV): 6.61Osc. strength : 2.37E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-11.1593	93a	-1.8786	11.38
90a	-10.8932	92a	-2.0490	1.14
90a	-10.8932	93a	-1.8786	82.58
90a	-10.8932	95a	-0.3181	1.63

12 singlet∆E (eV): 6.65Osc. strength : 2.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-11.2237	91a	-2.7152	98.21

13 singlet∆E (eV): 6.83Osc. strength : 1.30E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-13.9430	96a	-0.2255	4.85
89a	-11.1593	96a	-0.2255	22.61
90a	-10.8932	96a	-0.2255	67.82
90a	-10.8932	97a	-0.1405	1.2

14 singlet∆E (eV): 6.85Osc. strength : 2.65E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
77a	-15.2027	91a	-2.7152	1.2
78a	-14.9501	91a	-2.7152	1.95
81a	-14.5646	91a	-2.7152	10.12
82a	-14.1254	91a	-2.7152	3.38
83a	-13.9430	91a	-2.7152	3.94
84a	-13.8970	91a	-2.7152	63.11
85a	-13.6721	91a	-2.7152	1.27
87a	-12.8779	91a	-2.7152	1.36
87a	-12.8779	93a	-1.8786	4.91

15 singlet∆E (eV): 7.00Osc. strength : 7.53E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-12.8987	92a	-2.0490	3.4
87a	-12.8779	93a	-1.8786	4.89
88a	-11.2237	96a	-0.2255	34.53
89a	-11.1593	95a	-0.3181	22.51
89a	-11.1593	97a	-0.1405	3.02
90a	-10.8932	94a	-0.9443	6.49
90a	-10.8932	97a	-0.1405	3.12
90a	-10.8932	98a	0.3520	7.15
90a	-10.8932	99a	0.5756	3.77

Final results


Total Energy	-1040.40255482	Eh
Dispersion correction	-0.02955794	Eh
Final Single Point Energy	-1040.23556356	Eh
Nuclear Repulsion	2220.10170698	Eh

Report data

This HTML file

Title:	/Bare_ion/O-prot/TDDFT_VGFC cis_Isofentanyl_Oprot
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451669
Program:	Orca 5.0.4 - RELEASE
Author:	Ieritano, Christian
Formula:	C22H29N2O
Calculation type:	Single point
Method:	TDDFT ( wB97X-D3 no TDA )

GENERAL INFO