znII complex opt freq

Title:	znII complex opt freq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486481
Program:	Orca 6.1.1 - RELEASE
Author:	Zlatar, Matija
Formula:	C16H16Br2N8S2Zn
Calculation type:	Geometry optimization Minimum
Method:	DFT ( WB97X-D4REV )

JOB |

Atomic coordinates [Å]

45
znII complex opt freq
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	-0.05341676750851Eh
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	-8781.79577185651760	Eh
Nuclear Repulsion	5705.65025556376986	Eh
Electronic Energy	-14487.39061711035356	Eh
One Electron Energy	-23568.81533489483263	Eh
Two Electron Energy	9081.42471778447907	Eh
Potential Energy	-17552.02872908788413	Eh
Kinetic Energy	8770.23295723136835	Eh
Virial Ratio	2.00131841590543

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.002255222	0.002762415	0.000507193
y	-32.665048259	36.239265494	3.574217235
z	0.010228283	-0.009625648	0.000602635
μ [Debye]			9.084938441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-8781.79577186	Eh
Dispersion correction	-0.1293458	Eh
Final Single Point Energy	-8782.1768678	Eh
CPCM Dielectric	-0.05341677	Eh
Nuclear Repulsion	5705.65025556	Eh
Zero point vibrational energy	0.3207443	Eh


Total enthalpy	-8781.82498469	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04961909	Eh
Rotational entropy	0.01737946	Eh
Translational entropy	0.02143148	Eh
Final entropy	0.08843003	Eh
Final Gibbs free energy	-8781.91341473	Eh

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