znII complex tddft

JOB |

Atomic coordinates [Å]

45
znII complex tddft
Zn	6.883323	2.985999	3.864494
S	6.710144	1.557887	5.832542
N	7.990655	4.662106	2.706344
N	8.957758	2.832702	4.403362
S	7.056040	1.558430	1.895969
N	5.776183	4.662217	5.022834
N	4.808756	2.832512	3.326179
Br	5.641534	5.738032	1.709297
N	9.385309	1.907818	5.311592
N	8.836468	0.443363	6.939250
H	8.168071	-0.207356	7.316555
H	9.804870	0.159110	6.921789
C	7.527092	5.569044	1.874437
C	8.314568	6.411367	1.102247
H	7.868850	7.142294	0.441404
C	9.684765	6.270550	1.215421
H	10.347684	6.901445	0.634507
C	10.200676	5.314202	2.078495
H	11.269497	5.189660	2.177353
C	9.326572	4.525266	2.812799
C	9.839723	3.507706	3.766008
C	11.319075	3.364933	3.942400
H	11.541195	2.578400	4.657650
H	11.750129	4.304957	4.299188
H	11.795175	3.125442	2.987805
C	8.421225	1.318548	5.987736
Br	8.125300	5.738820	6.019345
N	4.381039	1.907465	2.418205
N	4.929570	0.443180	0.790283
H	5.598004	-0.207294	0.412622
H	3.961260	0.158646	0.808127
C	6.239740	5.569239	5.854668
C	5.452307	6.411333	6.627153
H	5.898081	7.142304	7.287908
C	4.082108	6.270255	6.514354
H	3.419214	6.900935	7.095528
C	3.566185	5.313898	5.651308
H	2.497366	5.189155	5.552694
C	4.440242	4.525188	4.916702
C	3.926921	3.507589	3.963639
C	2.447533	3.364762	3.787552
H	2.225338	2.578833	3.071664
H	2.016237	4.305047	3.431760
H	1.971735	3.124318	4.742067
C	5.344985	1.318444	1.741642

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Zn1	N4	2.148758
Zn1	S5	2.437801
Zn1	N7	2.148760
Zn1	S2	2.437767
S2	C26	1.734695
N3	C20	1.347120
N3	C13	1.315103
N4	C21	1.280513
N4	N9	1.364951
S5	C45	1.734681
N6	C32	1.315113
N6	C39	1.347137
N7	C40	1.280514
N7	N28	1.364943
Br8	C13	1.900304
N9	C26	1.316764
N10	H12	1.009409
N10	C26	1.357849
N10	H11	1.006255
C13	C14	1.387769
C14	C16	1.382056
C14	H15	1.081495
C16	C18	1.387682
C16	H17	1.083952
C18	C20	1.387689
C18	H19	1.080584
C20	C21	1.485719
C21	C22	1.496656
C22	H24	1.093961
C22	H23	1.086073
C22	H25	1.093288
Br27	C32	1.900319
N28	C45	1.316767
N29	C45	1.357844
N29	H30	1.006255
N29	H31	1.009407
C32	C33	1.387770
C33	H34	1.081494
C33	C35	1.382054
C35	H36	1.083951
C35	C37	1.387676
C37	C39	1.387691
C37	H38	1.080583
C39	C40	1.485710
C40	C41	1.496661
C41	H43	1.093956
C41	H42	1.086071
C41	H44	1.093296

Solvation input


CPCM Dielectric	-0.05537817120199Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
Zn	2.1000
S	2.4900
N	1.8900
Br	3.0600
H	1.2000
C	1.8500

Total SCF energy

	Value	Units
Total Energy	-8782.04757675055043	Eh
Nuclear Repulsion	5683.19991355175353	Eh
Electronic Energy	-14465.18963044005250	Eh
One Electron Energy	-23526.17265005834633	Eh
Two Electron Energy	9060.98301961829384	Eh
Potential Energy	-17548.74987833240084	Eh
Kinetic Energy	8766.70230158185041	Eh
Virial Ratio	2.00175040450112

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.002255222	0.003409793	0.001154571
y	-32.665048259	36.239236013	3.574187754
z	0.010228283	-0.010953018	-0.000724735
μ [Debye]			9.084863947

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	-322.738877	0.00	0	0.0000
1 0-1A -> 1-1A	singlet	-322.602051	3.72	30030	333.009	7.90E-01	1.20	-1.60E-02	-2.68	2.94
2 0-1A -> 2-1A	singlet	-322.600806	3.76	30303	330.005	7.60E-01	-6.83E-03	-2.87	1.44E-02	2.87
3 0-1A -> 3-1A	singlet	-322.581938	4.27	34444	290.330	1.17E-03	8.09E-04	1.05E-01	9.88E-03	1.06E-01
4 0-1A -> 4-1A	singlet	-322.581338	4.29	34576	289.225	2.33E-02	-5.00E-02	1.33E-03	-4.69E-01	4.71E-01
5 0-1A -> 5-1A	singlet	-322.561983	4.81	38824	257.578	9.04E-02	-4.97E-01	1.11E-03	-7.20E-01	8.75E-01
6 0-1A -> 6-1A	singlet	-322.561046	4.84	39029	256.221	2.78E-02	-6.59E-04	-4.84E-01	-9.10E-04	4.84E-01
7 0-1A -> 7-1A	singlet	-322.558276	4.91	39637	252.291	4.23E-02	4.59E-03	5.93E-01	-6.59E-04	5.93E-01
8 0-1A -> 8-1A	singlet	-322.557623	4.93	39781	251.382	1.32E-01	-9.24E-01	1.45E-03	4.94E-01	1.04
9 0-1A -> 9-1A	singlet	-322.555017	5.00	40352	247.820	4.36E-01	1.85	-1.14E-03	3.33E-01	1.88
10 0-1A -> 10-1A	singlet	-322.554840	5.01	40391	247.581	2.02E-02	-5.10E-04	-4.05E-01	-6.30E-04	4.05E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.72Osc. strength : 7.90E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
145a	-8.8917	150a	0.0084	1.34
148a	-8.0824	151a	0.0326	37.53
148a	-8.0824	157a	2.7001	1.74
149a	-7.8951	150a	0.0084	49.96
149a	-7.8951	156a	2.5449	2.26

2 singlet∆E (eV): 3.76Osc. strength : 7.60E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
147a	-8.7313	151a	0.0326	1.98
148a	-8.0824	150a	0.0084	38.62
148a	-8.0824	156a	2.5449	1.8
149a	-7.8951	151a	0.0326	47.86
149a	-7.8951	157a	2.7001	1.94

3 singlet∆E (eV): 4.27Osc. strength : 1.17E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
141a	-9.8372	151a	0.0326	1.82
142a	-9.8275	150a	0.0084	3.9
143a	-9.6867	151a	0.0326	20.98
143a	-9.6867	157a	2.7001	2.1
144a	-9.0646	150a	0.0084	12.08
145a	-8.8917	151a	0.0326	1.76
146a	-8.7597	150a	0.0084	43.3
146a	-8.7597	156a	2.5449	3.34

4 singlet∆E (eV): 4.29Osc. strength : 2.33E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
141a	-9.8372	150a	0.0084	1.84
142a	-9.8275	151a	0.0326	4.18
143a	-9.6867	150a	0.0084	22
143a	-9.6867	156a	2.5449	2.17
144a	-9.0646	151a	0.0326	11.26
145a	-8.8917	150a	0.0084	2.03
146a	-8.7597	151a	0.0326	42.82
146a	-8.7597	153a	1.0566	1.01
146a	-8.7597	157a	2.7001	3.03

5 singlet∆E (eV): 4.81Osc. strength : 9.04E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
142a	-9.8275	151a	0.0326	2.17
144a	-9.0646	151a	0.0326	1.19
145a	-8.8917	150a	0.0084	2.84
147a	-8.7313	150a	0.0084	21
147a	-8.7313	156a	2.5449	2.44
148a	-8.0824	151a	0.0326	31.51
149a	-7.8951	150a	0.0084	29.44

6 singlet∆E (eV): 4.84Osc. strength : 2.78E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
142a	-9.8275	150a	0.0084	1.63
144a	-9.0646	150a	0.0084	2.32
145a	-8.8917	151a	0.0326	2.14
146a	-8.7597	150a	0.0084	1.06
147a	-8.7313	151a	0.0326	18.75
147a	-8.7313	157a	2.7001	2.19
148a	-8.0824	150a	0.0084	31.56
149a	-7.8951	151a	0.0326	35.1

7 singlet∆E (eV): 4.91Osc. strength : 4.23E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
134a	-11.5384	150a	0.0084	2.25
135a	-11.2065	151a	0.0326	1.52
140a	-9.9459	150a	0.0084	5.65
140a	-9.9459	152a	0.9602	1.13
141a	-9.8372	151a	0.0326	6.3
141a	-9.8372	153a	1.0566	1.5
142a	-9.8275	152a	0.9602	1.01
145a	-8.8917	151a	0.0326	25.22
147a	-8.7313	151a	0.0326	22.15
147a	-8.7313	157a	2.7001	1.08

8 singlet∆E (eV): 4.93Osc. strength : 1.32E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
134a	-11.5384	151a	0.0326	2.28
135a	-11.2065	150a	0.0084	1.48
140a	-9.9459	151a	0.0326	4.15
141a	-9.8372	150a	0.0084	3.52
141a	-9.8372	152a	0.9602	1.55
145a	-8.8917	150a	0.0084	22.49
147a	-8.7313	150a	0.0084	33.73
147a	-8.7313	152a	0.9602	1.05
147a	-8.7313	156a	2.5449	1.65
148a	-8.0824	151a	0.0326	1.61

9 singlet∆E (eV): 5.00Osc. strength : 4.36E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
133a	-11.7841	151a	0.0326	1.58
135a	-11.2065	152a	0.9602	1.1
136a	-11.1522	150a	0.0084	1.04
137a	-11.0982	153a	1.0566	1.22
139a	-10.7532	150a	0.0084	1.26
140a	-9.9459	151a	0.0326	5.29
140a	-9.9459	153a	1.0566	1.19
141a	-9.8372	150a	0.0084	8.07
141a	-9.8372	152a	0.9602	2.38
144a	-9.0646	151a	0.0326	12.83

Warning: Σc²_i < 50 %

10 singlet∆E (eV): 5.01Osc. strength : 2.02E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
133a	-11.7841	150a	0.0084	1.6
136a	-11.1522	151a	0.0326	1.17
137a	-11.0982	152a	0.9602	1.07
139a	-10.7532	151a	0.0326	1.33
140a	-9.9459	150a	0.0084	4.29
140a	-9.9459	152a	0.9602	1.84
141a	-9.8372	151a	0.0326	7.77
141a	-9.8372	153a	1.0566	2.03
142a	-9.8275	150a	0.0084	1.56
144a	-9.0646	150a	0.0084	8.33