/VG|FC IPPD_N1

JOB |

Atomic coordinates [Å]

36
/VG\|FC IPPD_N1_C0
N	0.047765	-3.696196	0.191453
N	-1.147391	1.778314	0.488718
C	0.403225	-4.229778	-1.192013
C	-0.261186	-2.262919	0.284799
C	-0.789487	-4.079097	-2.112182
C	0.877740	-5.661977	-1.036161
C	-0.834681	0.455860	0.414936
C	-1.576356	-1.849467	0.410555
C	0.771019	-1.342535	0.232440
C	-1.860771	-0.504082	0.473594
C	0.492017	0.005266	0.298358
C	-0.223278	2.856811	0.410661
C	0.507015	3.070327	-0.752164
C	-0.079045	3.716749	1.490669
C	1.393862	4.132086	-0.823227
C	0.793799	4.790693	1.405713
C	1.536740	4.995456	0.253514
H	1.220262	-3.588626	-1.524997
H	-0.750150	-4.227700	0.539592
H	-1.633245	-4.683127	-1.770017
H	-1.107708	-3.041817	-2.200598
H	-0.515601	-4.431550	-3.104983
H	1.732320	-5.741602	-0.361791
H	1.191549	-6.044992	-2.005435
H	0.078515	-6.310442	-0.670651
H	-2.386744	-2.568588	0.457195
H	1.803290	-1.665275	0.152173
H	-2.889645	-0.181721	0.570225
H	1.302110	0.719593	0.275931
H	-2.092950	2.010933	0.734751
H	0.366674	2.412527	-1.600977
H	-0.649196	3.542056	2.394754
H	1.961272	4.296579	-1.729916
H	0.898298	5.463589	2.246623
H	2.221775	5.830562	0.191396
H	0.819093	-3.915430	0.821081

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C4	1.469165
N1	H19	1.019983
N1	H36	1.019530
N1	C3	1.524808
N2	C7	1.360925
N2	C12	1.422404
N2	H30	1.004353
C3	C6	1.516789
C3	H18	1.090644
C3	C5	1.513928
C4	C8	1.384352
C4	C9	1.383942
C5	H22	1.088527
C5	H21	1.088592
C5	H20	1.092637
C6	H23	1.091523
C6	H24	1.088425
C6	H25	1.092184
C7	C10	1.406339
C7	C11	1.405970
C8	C10	1.376563
C8	H26	1.084453
C9	C11	1.377953
C9	H27	1.084522
C10	H28	1.082514
C11	H29	1.080285
C12	C14	1.388061
C12	C13	1.389633
C13	H31	1.082996
C13	C15	1.385236
C14	H32	1.083033
C14	C16	1.386517
C15	C17	1.387513
C15	H33	1.082172
C16	C17	1.386164
C16	H34	1.082053
C17	H35	1.081912

Total SCF energy

	Value	Units
Total Energy	-692.37753533451348	Eh
Nuclear Repulsion	1119.91765237015056	Eh
Electronic Energy	-1812.29518581076991	Eh
One Electron Energy	-3141.09414950643804	Eh
Two Electron Energy	1328.79896369566814	Eh
Potential Energy	-1381.47995091491339	Eh
Kinetic Energy	689.10241558039991	Eh
Virial Ratio	2.00475273294660

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment TD-DFT/RPA

	NUC	ELEC	TOTAL
x	1.466803391	-1.479628058	-0.012824667
y	-20.767738613	17.812008065	-2.955730547
z	-6.174757048	6.055434780	-0.119322268
μ [Debye]			7.519060105

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	-25.444766	0.00	0	0.0000
1 0-1A -> 1-1A	singlet	-25.279612	4.49	36247	275.887	3.53E-02	-4.48E-01	-3.43E-01	-4.00E-02	5.66E-01
2 0-1A -> 2-1A	singlet	-25.262617	4.96	39977	250.147	5.42E-01	1.29E-01	2.10	1.24E-01	2.11
3 0-1A -> 3-1A	singlet	-25.247100	5.38	43383	230.510	1.99E-03	-6.17E-02	-8.24E-02	6.71E-02	1.22E-01
4 0-1A -> 4-1A	singlet	-25.229425	5.86	47262	211.589	1.13E-02	2.60E-01	8.75E-02	-5.59E-02	2.80E-01
5 0-1A -> 5-1A	singlet	-25.226607	5.94	47880	208.857	3.42E-03	-6.19E-02	1.18E-01	7.47E-02	1.53E-01
6 0-1A -> 6-1A	singlet	-25.213204	6.30	50822	196.768	9.26E-03	-1.35E-01	-1.69E-01	1.13E-01	2.44E-01
7 0-1A -> 7-1A	singlet	-25.209349	6.41	51668	193.546	4.49E-02	-2.11E-01	-1.08E-01	-4.79E-01	5.35E-01
8 0-1A -> 8-1A	singlet	-25.205741	6.50	52460	190.624	2.49E-01	7.83E-02	1.15	4.80E-01	1.25
9 0-1A -> 9-1A	singlet	-25.202703	6.59	53126	188.232	1.08E-01	-3.22E-01	5.39E-01	5.24E-01	8.18E-01
10 0-1A -> 10-1A	singlet	-25.201958	6.61	53290	187.655	3.60E-01	2.30E-01	1.46	-1.31E-01	1.49

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.49Osc. strength : 3.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
57a	-13.1260	61a	-2.1509	1.02
57a	-13.1260	63a	-1.6895	2.53
58a	-12.1146	61a	-2.1509	5.46
58a	-12.1146	62a	-2.0088	4.34
60a	-10.8740	61a	-2.1509	46.01
60a	-10.8740	62a	-2.0088	36.72

2 singlet∆E (eV): 4.96Osc. strength : 5.42E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
57a	-13.1260	61a	-2.1509	1.37
57a	-13.1260	62a	-2.0088	1.02
58a	-12.1146	61a	-2.1509	1.38
58a	-12.1146	62a	-2.0088	1.22
58a	-12.1146	63a	-1.6895	1.65
58a	-12.1146	68a	-0.6853	1.01
60a	-10.8740	61a	-2.1509	19.07
60a	-10.8740	62a	-2.0088	21.58
60a	-10.8740	63a	-1.6895	44.86
60a	-10.8740	65a	-0.9450	1.85

3 singlet∆E (eV): 5.38Osc. strength : 1.99E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
58a	-12.1146	61a	-2.1509	2.06
58a	-12.1146	66a	-0.7693	10.69
58a	-12.1146	67a	-0.7223	4.52
59a	-11.8029	62a	-2.0088	3.06
59a	-11.8029	63a	-1.6895	6.03
59a	-11.8029	65a	-0.9450	4.96
59a	-11.8029	66a	-0.7693	1.48
59a	-11.8029	68a	-0.6853	17.9
59a	-11.8029	69a	-0.4182	1.09
59a	-11.8029	70a	-0.2702	1.28

4 singlet∆E (eV): 5.86Osc. strength : 1.13E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
57a	-13.1260	61a	-2.1509	3
58a	-12.1146	61a	-2.1509	1.16
58a	-12.1146	62a	-2.0088	6.5
59a	-11.8029	66a	-0.7693	5.42
59a	-11.8029	67a	-0.7223	2.34
60a	-10.8740	61a	-2.1509	8.58
60a	-10.8740	62a	-2.0088	6.98
60a	-10.8740	63a	-1.6895	9.3
60a	-10.8740	65a	-0.9450	11.16
60a	-10.8740	67a	-0.7223	1.24

5 singlet∆E (eV): 5.94Osc. strength : 3.42E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
57a	-13.1260	61a	-2.1509	1.4
58a	-12.1146	61a	-2.1509	1.26
58a	-12.1146	63a	-1.6895	6.59
59a	-11.8029	66a	-0.7693	1.9
60a	-10.8740	61a	-2.1509	6.99
60a	-10.8740	62a	-2.0088	13.37
60a	-10.8740	63a	-1.6895	25.15
60a	-10.8740	65a	-0.9450	13.96
60a	-10.8740	66a	-0.7693	4.48
60a	-10.8740	67a	-0.7223	11.43

6 singlet∆E (eV): 6.30Osc. strength : 9.26E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
58a	-12.1146	63a	-1.6895	5.33
58a	-12.1146	65a	-0.9450	5.32
58a	-12.1146	68a	-0.6853	1.6
59a	-11.8029	61a	-2.1509	1.54
59a	-11.8029	66a	-0.7693	8.62
59a	-11.8029	67a	-0.7223	3.14
60a	-10.8740	61a	-2.1509	1.3
60a	-10.8740	62a	-2.0088	3.11
60a	-10.8740	63a	-1.6895	1.33
60a	-10.8740	65a	-0.9450	24.68

7 singlet∆E (eV): 6.41Osc. strength : 4.49E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
54a	-14.9016	61a	-2.1509	1.79
54a	-14.9016	62a	-2.0088	1.77
56a	-14.2885	61a	-2.1509	1.24
56a	-14.2885	62a	-2.0088	1.04
57a	-13.1260	61a	-2.1509	9.57
57a	-13.1260	62a	-2.0088	5.79
57a	-13.1260	63a	-1.6895	14.24
57a	-13.1260	68a	-0.6853	1.11
58a	-12.1146	61a	-2.1509	13.13
58a	-12.1146	62a	-2.0088	8.02

8 singlet∆E (eV): 6.50Osc. strength : 2.49E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
57a	-13.1260	61a	-2.1509	7.1
57a	-13.1260	62a	-2.0088	1.64
58a	-12.1146	61a	-2.1509	2.34
58a	-12.1146	63a	-1.6895	1.05
58a	-12.1146	68a	-0.6853	3.83
59a	-11.8029	61a	-2.1509	4.68
59a	-11.8029	62a	-2.0088	8.04
59a	-11.8029	66a	-0.7693	13.36
59a	-11.8029	67a	-0.7223	2.28
59a	-11.8029	68a	-0.6853	3.49

Warning: Σc²_i < 50 %

9 singlet∆E (eV): 6.59Osc. strength : 1.08E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
56a	-14.2885	66a	-0.7693	1.21
57a	-13.1260	61a	-2.1509	1.77
58a	-12.1146	61a	-2.1509	2.37
58a	-12.1146	62a	-2.0088	10.75
58a	-12.1146	63a	-1.6895	1.5
58a	-12.1146	68a	-0.6853	2.14
59a	-11.8029	61a	-2.1509	1.46
59a	-11.8029	62a	-2.0088	1.69
59a	-11.8029	63a	-1.6895	5.88
59a	-11.8029	65a	-0.9450	1.48