/Bare_ion/piperidine-N-prot/TDDFT_VGFC Carfentanil

JOB |

Atomic coordinates [Å]

60
/Bare_ion/piperidine-N-prot/TDDFT_VGFC Carfentanil_Nprot
O	3.058873	-1.884355	-0.617622
O	2.472410	-2.049962	1.531628
O	-0.995561	0.569343	-1.120692
N	-1.934100	-1.795717	-0.351243
N	1.147429	0.289110	-0.472234
C	0.881266	-1.114715	-0.057670
C	-0.106848	-1.158782	1.133765
C	0.420481	-2.034229	-1.224728
C	-1.254817	-2.127068	0.930602
C	-1.077553	-2.166067	-1.515735
C	-3.316541	-2.330566	-0.486677
C	2.232433	-1.724095	0.404088
C	2.409435	0.897167	-0.127679
C	-4.293803	-1.686309	0.493305
C	0.124423	1.048035	-0.951730
C	0.347378	2.513208	-1.229703
C	-4.200249	-0.179454	0.497632
C	2.664540	1.258724	1.186137
C	3.371030	1.099861	-1.108639
C	-0.087757	3.347710	-0.022637
C	4.378115	-2.348587	-0.293812
C	3.884806	1.829321	1.519769
C	4.581534	1.681369	-0.775120
C	-4.585648	0.557533	-0.619199
C	-3.693368	0.495933	1.602865
C	4.840165	2.045081	0.540417
C	-4.466313	1.936979	-0.630418
C	-3.575363	1.878569	1.595588
C	-3.961051	2.600754	0.477971
H	0.437624	-1.439664	2.033028
H	-0.522158	-0.164955	1.297274
H	0.930008	-1.726797	-2.134641
H	0.799030	-3.031496	-0.999692
H	-0.936329	-3.169347	0.881317
H	-1.975707	-2.030498	1.737570
H	-1.387003	-1.521793	-2.333253
H	-1.311601	-3.199093	-1.773096
H	-3.617625	-2.122556	-1.513470
H	-3.268986	-3.412581	-0.359164
H	-4.140769	-2.074434	1.500703
H	-5.293350	-2.008472	0.196423
H	-0.281710	2.749472	-2.086699
H	1.379195	2.732313	-1.489680
H	1.914732	1.089169	1.948733
H	3.163667	0.796412	-2.126777
H	-1.116383	3.114687	0.251709
H	0.553445	3.164202	0.840028
H	-0.028244	4.408347	-0.260366
H	4.904402	-2.415522	-1.239964
H	4.328238	-3.320816	0.191337
H	4.864916	-1.633569	0.367320
H	4.083311	2.108370	2.545931
H	5.327299	1.846720	-1.541462
H	-4.999405	0.052138	-1.485084
H	-3.413469	-0.058768	2.492132
H	5.788756	2.496215	0.800094
H	-4.778338	2.496594	-1.502387
H	-3.194543	2.390746	2.469910
H	-3.879605	3.679959	0.473353
H	-1.962845	-0.762051	-0.405724

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	C21	1.435536
O1	C12	1.323850
O2	C12	1.197967
O3	C15	1.229658
N4	C9	1.488068
N4	H60	1.035500
N4	C10	1.492271
N4	C11	1.488472
N5	C13	1.442605
N5	C6	1.487760
N5	C15	1.361038
C6	C12	1.552487
C6	C8	1.555588
C6	C7	1.548492
C7	C9	1.515482
C7	H31	1.089454
C7	H30	1.088126
C8	H32	1.087232
C8	H33	1.090175
C8	C10	1.531722
C9	H35	1.086373
C9	H34	1.090967
C10	H36	1.085902
C10	H37	1.090026
C11	H38	1.090057
C11	H39	1.090540
C11	C14	1.526589
C13	C19	1.388536
C13	C18	1.386331
C14	C17	1.509763
C14	H41	1.091340
C14	H40	1.090372
C15	C16	1.507883
C16	C20	1.530603
C16	H43	1.086389
C16	H42	1.089043
C17	C25	1.390905
C17	C24	1.392478
C18	C22	1.387783
C18	H44	1.082827
C19	C23	1.383729
C19	H45	1.082444
C20	H48	1.088581
C20	H47	1.090416
C20	H46	1.089788
C21	H51	1.088725
C21	H50	1.087698
C21	H49	1.084740
C22	C26	1.385061
C22	H52	1.081795
C23	C26	1.389177
C23	H53	1.082029
C24	C27	1.384644
C24	H54	1.084609
C25	H55	1.084819
C25	C28	1.387682
C26	H56	1.082025
C27	H57	1.082062
C27	C29	1.387232
C28	C29	1.385415
C28	H58	1.082492
C29	H59	1.082284

Total SCF energy

	Value	Units
Total Energy	-1268.32686653	Eh
Nuclear Repulsion	3037.06506828	Eh
Electronic Energy	-4305.39193481	Eh
One Electron Energy	-7738.59302219	Eh
Two Electron Energy	3433.20108738	Eh
Potential Energy	-2530.90836662	Eh
Kinetic Energy	1262.58150009	Eh
Virial Ratio	2.00455049

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.09876	6.42494	-0.67382
y	-0.96534	-0.50080	-1.46614
z	-1.15647	0.41629	-0.74018
μ [Debye]			4.51229

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	-46.610814	0.00	0	0.0000
1	singlet	-46.409574	5.48	44167	226.416	1.39E-03	6.99E-02	-3.08E-02	-6.75E-02	1.01E-01
2	singlet	-46.409394	5.48	44207	226.213	1.72E-04	5.96E-03	-3.42E-02	8.89E-03	3.59E-02
3	singlet	-46.395134	5.87	47336	211.257	2.91E-03	4.97E-02	5.84E-02	1.19E-01	1.42E-01
4	singlet	-46.393066	5.93	47790	209.251	4.14E-03	1.40E-01	9.40E-02	-5.08E-03	1.68E-01
5	singlet	-46.387378	6.08	49038	203.924	2.75E-02	3.97E-01	1.62E-01	-2.55E-02	4.30E-01
6	singlet	-46.385587	6.13	49432	202.302	7.74E-03	3.24E-02	-2.19E-01	4.96E-02	2.27E-01
7	singlet	-46.363148	6.74	54356	183.973	2.71E-01	-1.13	-3.74E-01	-4.63E-01	1.28
8	singlet	-46.360586	6.81	54919	182.090	9.61E-02	-3.22E-01	-1.82E-01	6.62E-01	7.59E-01
9	singlet	-46.354372	6.98	56282	177.677	4.05E-01	1.07	1.03	-3.90E-01	1.53
10	singlet	-46.353778	6.99	56413	177.267	4.61E-01	-1.03	1.22	-3.57E-01	1.64
11	singlet	-46.353207	7.01	56538	176.874	4.89E-01	8.47E-01	6.10E-01	1.32	1.68
12	singlet	-46.350300	7.09	57176	174.901	2.41E-01	-8.89E-02	-1.04	-5.32E-01	1.17
13	singlet	-46.343325	7.28	58707	170.339	5.28E-02	-2.92E-01	-3.18E-01	3.30E-01	5.44E-01
14	singlet	-46.338384	7.41	59791	167.250	5.48E-02	-5.13E-01	-7.42E-02	1.81E-01	5.49E-01
15	singlet	-46.329172	7.66	61813	161.780	4.40E-02	-1.17E-01	8.24E-02	4.62E-01	4.84E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 5.48Osc. strength : 1.39E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-12.1613	106a	-1.4075	44.99
102a	-12.1613	111a	-0.5749	2.75
104a	-11.9957	107a	-1.2633	21.98
104a	-11.9957	108a	-1.2016	10.85
104a	-11.9957	110a	-0.6229	2.25
105a	-11.9540	107a	-1.2633	5.58
105a	-11.9540	108a	-1.2016	2.04

2 singlet∆E (eV): 5.48Osc. strength : 1.72E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-12.0963	107a	-1.2633	10.61
103a	-12.0963	108a	-1.2016	24.54
103a	-12.0963	109a	-1.1274	9.1
104a	-11.9957	109a	-1.1274	8.3
105a	-11.9540	107a	-1.2633	4.6
105a	-11.9540	108a	-1.2016	8.53
105a	-11.9540	109a	-1.1274	29.39

3 singlet∆E (eV): 5.87Osc. strength : 2.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.3797	110a	-0.6229	1.34
100a	-13.0584	107a	-1.2633	11.34
100a	-13.0584	108a	-1.2016	2.02
100a	-13.0584	110a	-0.6229	40.33
100a	-13.0584	111a	-0.5749	1.19
100a	-13.0584	112a	-0.3859	8.48
101a	-12.8220	107a	-1.2633	1.14
101a	-12.8220	110a	-0.6229	5.1
101a	-12.8220	112a	-0.3859	1.06
104a	-11.9957	107a	-1.2633	1.58

4 singlet∆E (eV): 5.93Osc. strength : 4.14E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-13.3797	106a	-1.4075	24.21
99a	-13.3797	107a	-1.2633	3.84
99a	-13.3797	108a	-1.2016	1.56
99a	-13.3797	111a	-0.5749	56.31
99a	-13.3797	113a	0.1553	1.52
100a	-13.0584	106a	-1.4075	1.52
100a	-13.0584	111a	-0.5749	2.73
104a	-11.9957	106a	-1.4075	1.04

5 singlet∆E (eV): 6.08Osc. strength : 2.75E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-12.1613	107a	-1.2633	17.07
102a	-12.1613	108a	-1.2016	8.18
102a	-12.1613	110a	-0.6229	1.98
104a	-11.9957	106a	-1.4075	51.34
104a	-11.9957	111a	-0.5749	1.24
105a	-11.9540	106a	-1.4075	11.44

6 singlet∆E (eV): 6.13Osc. strength : 7.74E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-12.0963	107a	-1.2633	4.33
103a	-12.0963	108a	-1.2016	6.84
103a	-12.0963	109a	-1.1274	27.72
104a	-11.9957	107a	-1.2633	3.22
104a	-11.9957	108a	-1.2016	6.87
105a	-11.9540	107a	-1.2633	10.57
105a	-11.9540	108a	-1.2016	24.9
105a	-11.9540	109a	-1.1274	11.05

7 singlet∆E (eV): 6.74Osc. strength : 2.71E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-14.8190	106a	-1.4075	1.84
100a	-13.0584	106a	-1.4075	1.27
101a	-12.8220	106a	-1.4075	30.16
101a	-12.8220	107a	-1.2633	10.21
101a	-12.8220	108a	-1.2016	2.87
101a	-12.8220	110a	-0.6229	1.47
102a	-12.1613	106a	-1.4075	16.52
102a	-12.1613	107a	-1.2633	5.48
102a	-12.1613	108a	-1.2016	3
102a	-12.1613	110a	-0.6229	1.1

8 singlet∆E (eV): 6.81Osc. strength : 9.61E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-12.8220	106a	-1.4075	7.56
101a	-12.8220	107a	-1.2633	4.45
101a	-12.8220	108a	-1.2016	1.33
101a	-12.8220	110a	-0.6229	3.64
102a	-12.1613	106a	-1.4075	5.86
102a	-12.1613	107a	-1.2633	20.23
102a	-12.1613	108a	-1.2016	8.52
104a	-11.9957	106a	-1.4075	13.79
104a	-11.9957	107a	-1.2633	12.71
104a	-11.9957	108a	-1.2016	3.53

9 singlet∆E (eV): 6.98Osc. strength : 4.05E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-14.8190	106a	-1.4075	1.07
100a	-13.0584	106a	-1.4075	2.43
101a	-12.8220	106a	-1.4075	24.25
101a	-12.8220	107a	-1.2633	2.62
101a	-12.8220	110a	-0.6229	8.46
101a	-12.8220	112a	-0.3859	1.48
102a	-12.1613	107a	-1.2633	9.61
102a	-12.1613	108a	-1.2016	4.26
102a	-12.1613	110a	-0.6229	1.68
103a	-12.0963	107a	-1.2633	1.29

10 singlet∆E (eV): 6.99Osc. strength : 4.61E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.0584	106a	-1.4075	1.14
101a	-12.8220	106a	-1.4075	13.02
101a	-12.8220	110a	-0.6229	1.24
102a	-12.1613	106a	-1.4075	2.22
102a	-12.1613	107a	-1.2633	3.51
102a	-12.1613	108a	-1.2016	1.48
103a	-12.0963	107a	-1.2633	2.48
103a	-12.0963	108a	-1.2016	7.03
103a	-12.0963	109a	-1.1274	28.3
104a	-11.9957	106a	-1.4075	1.97

11 singlet∆E (eV): 7.01Osc. strength : 4.89E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
103a	-12.0963	107a	-1.2633	12.35
103a	-12.0963	108a	-1.2016	23.69
103a	-12.0963	109a	-1.1274	10.77
104a	-11.9957	108a	-1.2016	3.12
104a	-11.9957	109a	-1.1274	4.86
105a	-11.9540	107a	-1.2633	3.19
105a	-11.9540	108a	-1.2016	1.64
105a	-11.9540	109a	-1.1274	32.11

12 singlet∆E (eV): 7.09Osc. strength : 2.41E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.0584	107a	-1.2633	1.52
101a	-12.8220	106a	-1.4075	1.84
101a	-12.8220	107a	-1.2633	23.42
101a	-12.8220	108a	-1.2016	7
101a	-12.8220	110a	-0.6229	6.54
101a	-12.8220	112a	-0.3859	1.24
102a	-12.1613	106a	-1.4075	21.21
103a	-12.0963	109a	-1.1274	2.77
104a	-11.9957	107a	-1.2633	5.78
104a	-11.9957	108a	-1.2016	1.65

13 singlet∆E (eV): 7.28Osc. strength : 5.28E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-13.0584	107a	-1.2633	1.23
101a	-12.8220	106a	-1.4075	4.17
101a	-12.8220	107a	-1.2633	1.21
101a	-12.8220	108a	-1.2016	1.03
101a	-12.8220	110a	-0.6229	9.14
101a	-12.8220	111a	-0.5749	15.72
101a	-12.8220	112a	-0.3859	1.43
102a	-12.1613	107a	-1.2633	3.44
102a	-12.1613	108a	-1.2016	1.23
102a	-12.1613	111a	-0.5749	4.42

Warning: Σc²_i < 50 %

14 singlet∆E (eV): 7.41Osc. strength : 5.48E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-14.8190	107a	-1.2633	3.6
94a	-14.8190	108a	-1.2016	1.83
100a	-13.0584	107a	-1.2633	2.12
101a	-12.8220	106a	-1.4075	2.83
101a	-12.8220	107a	-1.2633	15.61
101a	-12.8220	108a	-1.2016	8.52
101a	-12.8220	110a	-0.6229	9.41
101a	-12.8220	112a	-0.3859	1.22
104a	-11.9957	110a	-0.6229	11.87
104a	-11.9957	111a	-0.5749	20.48

15 singlet∆E (eV): 7.66Osc. strength : 4.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
98a	-14.0368	106a	-1.4075	2.09
98a	-14.0368	111a	-0.5749	2.03
100a	-13.0584	111a	-0.5749	1.07
101a	-12.8220	107a	-1.2633	1.22
101a	-12.8220	111a	-0.5749	9.62
102a	-12.1613	107a	-1.2633	2.15
102a	-12.1613	110a	-0.6229	3.42
102a	-12.1613	111a	-0.5749	50.09
103a	-12.0963	111a	-0.5749	2
104a	-11.9957	111a	-0.5749	7.64

Final results


Total Energy	-1268.32686653	Eh
Dispersion correction	-0.04118247	Eh
Final Single Point Energy	-1268.16680998	Eh
Nuclear Repulsion	3037.06506828	Eh

Report data

This HTML file

Title:	/Bare_ion/piperidine-N-prot/TDDFT_VGFC Carfentanil_Nprot
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451638
Program:	Orca 5.0.4 - RELEASE
Author:	Ieritano, Christian
Formula:	C24H31N2O3
Calculation type:	Single point
Method:	TDDFT ( wB97X-D3 no TDA )

GENERAL INFO