/Bare_ion/Amide-N-prot/TDDFT_VGFC Alfentanil

JOB |

Atomic coordinates [Å]

63
/Bare_ion/Amide-N-prot/TDDFT_VGFC Alfentanil_AmideNprot
O	4.425327	-1.134282	-0.508533
O	1.621128	0.011318	2.620707
O	-1.528951	0.329941	-1.005130
N	-0.096714	-2.335791	-0.351771
N	1.070517	0.262213	0.360134
N	-3.023361	-1.438404	-0.646868
N	-4.234340	-1.549599	-0.058874
N	-3.616438	0.470835	0.035492
N	-4.586701	-0.412226	0.344607
C	2.119875	-0.788669	-0.132922
C	2.110368	-2.067100	0.706357
C	1.709958	-1.166904	-1.560886
C	0.749718	-2.761285	0.759064
C	0.680770	-2.304598	-1.587991
C	3.515630	-0.154419	-0.108457
C	-1.272463	-3.184358	-0.455244
C	1.345221	1.670595	-0.042267
C	0.770558	0.297887	1.849541
C	-2.392614	-2.577413	-1.282951
C	-0.618191	0.755424	2.183339
C	2.138923	2.473494	0.764877
C	0.797823	2.155652	-1.218744
C	5.753604	-0.657792	-0.559926
C	-1.489516	-0.420299	2.635378
C	2.400870	3.775700	0.372091
C	1.074536	3.459002	-1.601324
C	-2.585810	-0.150360	-0.602074
C	1.875203	4.268762	-0.811955
C	-3.771593	1.893340	0.289885
C	-4.810902	2.527943	-0.616599
H	2.832609	-2.707273	0.202195
H	2.501358	-1.901546	1.705277
H	1.335712	-0.292189	-2.091430
H	2.615511	-1.478535	-2.078823
H	0.230364	-2.535470	1.693268
H	0.908729	-3.849476	0.746355
H	1.180642	-3.271738	-1.748847
H	0.011744	-2.153957	-2.432150
H	3.556636	0.703757	-0.790312
H	3.748659	0.199880	0.903989
H	-1.651846	-3.374209	0.551359
H	-1.019617	-4.165741	-0.885369
H	-2.044877	-2.255139	-2.263730
H	-3.180927	-3.312158	-1.434228
H	-1.057573	1.264901	1.327615
H	-0.512769	1.473574	2.996400
H	2.562377	2.100538	1.686815
H	0.141588	1.541253	-1.815420
H	6.378178	-1.484958	-0.886145
H	6.088967	-0.320487	0.425956
H	5.848147	0.168759	-1.271836
H	-2.474333	-0.058291	2.924521
H	-1.618755	-1.148789	1.834755
H	-1.046662	-0.922456	3.494098
H	3.020833	4.403146	0.998023
H	0.652261	3.840519	-2.521273
H	2.084567	5.285922	-1.115163
H	-2.786936	2.331419	0.126552
H	-4.033680	2.013929	1.340792
H	-5.785134	2.063442	-0.471480
H	-4.900575	3.588781	-0.386717
H	-4.527349	2.427030	-1.663995
H	0.177901	-0.008291	-0.099395

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	C15	1.395615
O1	C23	1.412092
O2	C18	1.183338
O3	C27	1.228859
N4	C16	1.453671
N4	C13	1.459947
N4	C14	1.460717
N5	C18	1.519731
N5	C17	1.490278
N5	C10	1.564803
N5	H63	1.039761
N6	C27	1.361071
N6	C19	1.449063
N6	N7	1.350767
N7	N9	1.257208
N8	C27	1.361825
N8	C29	1.453379
N8	N9	1.347872
C10	C15	1.533298
C10	C11	1.529335
C10	C12	1.533028
C11	C13	1.528411
C11	H32	1.085414
C11	H31	1.088868
C12	H34	1.088760
C12	C14	1.534376
C12	H33	1.089341
C13	H36	1.099821
C13	H35	1.092455
C14	H37	1.100503
C14	H38	1.087609
C15	H39	1.096847
C15	H40	1.097669
C16	H42	1.100932
C16	C19	1.519283
C16	H41	1.092348
C17	C22	1.385288
C17	C21	1.387837
C18	C20	1.499795
C19	H43	1.089362
C19	H44	1.088197
C20	H45	1.088525
C20	H46	1.089918
C20	C24	1.531624
C21	C25	1.385149
C21	H47	1.080916
C22	C26	1.386239
C22	H48	1.078959
C23	H49	1.086607
C23	H50	1.094626
C23	H51	1.094962
C24	H53	1.090136
C24	H54	1.088890
C24	H52	1.088356
C25	H55	1.081588
C25	C28	1.386146
C26	H56	1.081747
C26	C28	1.385598
C28	H57	1.081842
C29	H59	1.089788
C29	H58	1.090018
C29	C30	1.518090
C30	H62	1.089782
C30	H61	1.089158
C30	H60	1.089013

Total SCF energy

	Value	Units
Total Energy	-1374.15491675	Eh
Nuclear Repulsion	3381.96816851	Eh
Electronic Energy	-4756.12308526	Eh
One Electron Energy	-8569.16162018	Eh
Two Electron Energy	3813.03853493	Eh
Potential Energy	-2742.18690463	Eh
Kinetic Energy	1368.03198788	Eh
Virial Ratio	2.00447572

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.65180	-7.93756	0.71424
y	-1.75975	2.63375	0.87399
z	-0.92201	0.59884	-0.32317
μ [Debye]			2.98425

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	-50.499979	0.00	0	0.0000
1	singlet	-50.317147	4.98	40127	249.213	3.44E-03	1.50E-02	-1.55E-01	6.17E-02	1.68E-01
2	singlet	-50.298839	5.47	44145	226.529	3.13E-03	-1.11E-01	-8.80E-02	-5.70E-02	1.52E-01
3	singlet	-50.294139	5.60	45176	221.357	8.41E-05	1.49E-02	-4.95E-03	-1.91E-02	2.46E-02
4	singlet	-50.278216	6.03	48671	205.463	3.40E-02	1.68E-02	-4.08E-01	2.52E-01	4.80E-01
5	singlet	-50.273193	6.17	49774	200.912	1.12E-02	1.44E-01	-1.78E-02	2.31E-01	2.73E-01
6	singlet	-50.265259	6.39	51515	194.121	9.26E-02	3.17E-01	-6.68E-01	-2.12E-01	7.69E-01
7	singlet	-50.261196	6.50	52407	190.818	2.31E-01	2.34E-01	1.07	-4.85E-01	1.20
8	singlet	-50.254301	6.69	53920	185.463	1.40E-01	-5.80E-01	-5.33E-01	-4.86E-01	9.26E-01
9	singlet	-50.254022	6.69	53981	185.252	1.13E-02	2.31E-02	-2.27E-01	1.29E-01	2.62E-01
10	singlet	-50.247714	6.86	55366	180.620	1.01E-02	5.16E-02	-1.26E-01	2.04E-01	2.45E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.98Osc. strength : 3.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-14.6974	112a	-2.6287	3.19
102a	-14.6176	112a	-2.6287	6
103a	-14.3361	112a	-2.6287	3.21
104a	-14.0765	112a	-2.6287	18.13
104a	-14.0765	114a	-1.4798	2.73
105a	-13.8633	112a	-2.6287	31.53
105a	-13.8633	114a	-1.4798	4.67
106a	-13.2185	112a	-2.6287	2.59
107a	-12.8553	112a	-2.6287	4.73
109a	-12.5711	112a	-2.6287	9.24

2 singlet∆E (eV): 5.47Osc. strength : 3.13E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
106a	-13.2185	113a	-1.8683	1.11
107a	-12.8553	112a	-2.6287	5.19
107a	-12.8553	113a	-1.8683	11.77
107a	-12.8553	114a	-1.4798	9.01
108a	-12.7644	112a	-2.6287	25.45
108a	-12.7644	113a	-1.8683	17.26
108a	-12.7644	114a	-1.4798	10.75
109a	-12.5711	113a	-1.8683	11.51
109a	-12.5711	114a	-1.4798	2.94

3 singlet∆E (eV): 5.60Osc. strength : 8.41E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
110a	-12.4535	112a	-2.6287	1.84
111a	-11.8454	112a	-2.6287	89.86
111a	-11.8454	114a	-1.4798	4.51

4 singlet∆E (eV): 6.03Osc. strength : 3.40E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
104a	-14.0765	112a	-2.6287	1.6
105a	-13.8633	112a	-2.6287	3.49
107a	-12.8553	112a	-2.6287	22.57
107a	-12.8553	113a	-1.8683	9.88
107a	-12.8553	114a	-1.4798	2.44
108a	-12.7644	112a	-2.6287	7.49
108a	-12.7644	113a	-1.8683	12.47
108a	-12.7644	114a	-1.4798	6.8
109a	-12.5711	112a	-2.6287	21.86
109a	-12.5711	113a	-1.8683	3.81

5 singlet∆E (eV): 6.17Osc. strength : 1.12E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
100a	-14.8508	115a	-1.2851	9.67
106a	-13.2185	115a	-1.2851	76.95
107a	-12.8553	115a	-1.2851	1.06
108a	-12.7644	115a	-1.2851	2.81
111a	-11.8454	115a	-1.2851	2.72

6 singlet∆E (eV): 6.39Osc. strength : 9.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
110a	-12.4535	115a	-1.2851	74.8
111a	-11.8454	115a	-1.2851	19.64

7 singlet∆E (eV): 6.50Osc. strength : 2.31E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-16.4052	112a	-2.6287	1.07
105a	-13.8633	112a	-2.6287	1.49
107a	-12.8553	112a	-2.6287	11.81
107a	-12.8553	114a	-1.4798	6.19
108a	-12.7644	112a	-2.6287	20.84
108a	-12.7644	113a	-1.8683	30.51
109a	-12.5711	112a	-2.6287	12.54
109a	-12.5711	114a	-1.4798	3.94
110a	-12.4535	112a	-2.6287	3.09

8 singlet∆E (eV): 6.69Osc. strength : 1.40E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
107a	-12.8553	113a	-1.8683	23.73
108a	-12.7644	112a	-2.6287	38.2
108a	-12.7644	113a	-1.8683	4.59
108a	-12.7644	114a	-1.4798	3.46
109a	-12.5711	112a	-2.6287	9.13
109a	-12.5711	113a	-1.8683	15.47

9 singlet∆E (eV): 6.69Osc. strength : 1.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
108a	-12.7644	112a	-2.6287	1.11
110a	-12.4535	112a	-2.6287	87.82
111a	-11.8454	112a	-2.6287	2.44

10 singlet∆E (eV): 6.86Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
107a	-12.8553	112a	-2.6287	49.17
108a	-12.7644	112a	-2.6287	1.94
109a	-12.5711	112a	-2.6287	42.3

Final results


Total Energy	-1374.15491675	Eh
Dispersion correction	-0.04524468	Eh
Final Single Point Energy	-1374.0173301	Eh
Nuclear Repulsion	3381.96816851	Eh

Report data

This HTML file

Title:	/Bare_ion/Amide-N-prot/TDDFT_VGFC Alfentanil_AmideNprot
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451606
Program:	Orca 5.0.4 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H33N6O3
Calculation type:	Single point
Method:	TDDFT ( wB97X-D3 no TDA )

GENERAL INFO