znII complex 2dmso opt freq

Title:	znII complex 2dmso opt freq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486483
Program:	Orca 6.1.1 - RELEASE
Author:	Zlatar, Matija
Formula:	C12H20BrN4O2S3Zn
Calculation type:	Geometry optimization Minimum
Method:	DFT ( WB97X-D4REV )

JOB |

Atomic coordinates [Å]

43
znII complex 2dmso opt freq
Zn	6.821574	3.220653	3.809092
S	7.092808	1.600213	2.068898
N	5.752842	4.575960	5.240447
N	4.803648	2.963620	3.344339
Br	8.110161	5.531058	6.354266
N	4.404533	2.137972	2.331609
N	5.023049	0.718459	0.687968
H	5.692255	0.076373	0.298354
H	4.041706	0.525070	0.554111
C	6.226967	5.364473	6.182684
C	5.437043	6.099998	7.055845
H	5.882868	6.730486	7.813092
C	4.066716	5.994163	6.913551
H	3.406788	6.546867	7.572180
C	3.544425	5.178901	5.918096
H	2.475061	5.088898	5.789486
C	4.416764	4.483086	5.097095
C	3.912270	3.599203	4.009853
C	2.440968	3.510962	3.767248
H	2.234010	2.873975	2.912263
H	2.029605	4.507101	3.585509
H	1.939657	3.101856	4.648860
C	5.384739	1.511112	1.719810
C	10.142171	2.622084	4.322033
S	9.156195	1.897343	5.621752
O	7.712032	2.355426	5.404841
C	9.215725	0.196871	5.084476
H	10.100192	3.704647	4.433904
H	11.169227	2.277987	4.462136
H	9.770007	2.311930	3.345984
H	8.586044	-0.380880	5.762151
H	8.854921	0.120341	4.058693
H	10.250647	-0.142576	5.164246
C	9.535502	4.432216	1.035947
S	7.928858	5.017820	1.540440
O	7.864326	4.784987	3.059032
C	8.225849	6.769054	1.408334
H	9.526998	3.344446	1.097500
H	9.693585	4.738756	-0.000522
H	10.298055	4.858714	1.688696
H	7.332963	7.280042	1.770344
H	9.096882	7.035892	2.008025
H	8.386525	7.008491	0.355245

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Zn1	S2	2.393255
Zn1	N4	2.086645
Zn1	N3	2.242281
Zn1	O26	2.021867
Zn1	O36	2.024120
S2	C23	1.745652
N3	C10	1.316950
N3	C17	1.346952
N4	C18	1.281183
N4	N6	1.366239
Br5	C10	1.898318
N6	C23	1.314555
N7	C23	1.350487
N7	H8	1.005937
N7	H9	1.009134
C10	C11	1.388304
C11	H12	1.081526
C11	C13	1.381754
C13	H14	1.083872
C13	C15	1.388658
C15	C17	1.385343
C15	H16	1.080824
C17	C18	1.489248
C18	C19	1.493778
C19	H20	1.086086
C19	H22	1.093581
C19	H21	1.092951
C24	H28	1.089137
C24	H30	1.089667
C24	H29	1.092188
C24	S25	1.785124
S25	C27	1.784325
S25	O26	1.530522
C27	H33	1.092086
C27	H31	1.090659
C27	H32	1.090077
C34	H40	1.090628
C34	H39	1.092348
C34	S35	1.782905
C34	H38	1.089543
S35	C37	1.781145
S35	O36	1.537692
C37	H43	1.091853
C37	H42	1.090656
C37	H41	1.090599

Solvation input


CPCM Dielectric	-0.08654495387575Eh
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
O	2.2940

Total SCF energy

	Value	Units
Total Energy	-6387.30227287424168	Eh
Nuclear Repulsion	4034.99834859832981	Eh
Electronic Energy	-10422.21616820203053	Eh
One Electron Energy	-16876.57013643552636	Eh
Two Electron Energy	6454.35396823349674	Eh
Potential Energy	-12762.41672357678181	Eh
Kinetic Energy	6375.11445070254103	Eh
Virial Ratio	2.00191178092032

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-8.401631704	9.743130196	1.341498492
y	-17.041499091	18.009820951	0.968321860
z	-33.395982706	32.353655549	-1.042327158
μ [Debye]			4.970311213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-6387.30227287	Eh
Dispersion correction	-0.09873821	Eh
Final Single Point Energy	-6387.40561363	Eh
CPCM Dielectric	-0.08654495	Eh
Nuclear Repulsion	4034.9983486	Eh
Zero point vibrational energy	0.32466021	Eh


Total enthalpy	-6387.05080463	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04843997	Eh
Rotational entropy	0.01699749	Eh
Translational entropy	0.02113291	Eh
Final entropy	0.08657037	Eh
Final Gibbs free energy	-6387.137375	Eh

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