DEMECLOCYCLINE_4

Title:	DEMECLOCYCLINE_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286035
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C21H22ClN2O8
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

54
DEMECLOCYCLINE_4
Cl	-4.311107	3.071882	-0.846746
O	2.513156	-2.226545	-0.203897
O	-1.427662	1.776897	0.824262
O	0.202895	-2.950315	0.654834
O	1.516126	-0.710651	2.290911
O	-2.295937	-2.673491	0.902652
O	4.256428	1.982215	-0.414946
O	-4.908188	-2.546679	0.664986
O	2.922328	1.018718	3.407069
N	3.939331	-0.742779	-1.909950
N	4.237156	2.353607	2.217535
C	1.568134	-0.280522	-1.282640
C	1.572741	-1.175595	-0.050548
C	0.492557	0.798382	-1.127335
C	-0.907388	0.206305	-0.970204
C	2.952639	0.332726	-1.473872
C	-0.950772	-1.047687	-0.133745
C	0.200556	-1.802221	0.184547
C	-1.882576	1.236611	-0.402911
C	1.996214	-0.384646	1.206142
C	3.458985	1.069703	-0.220111
C	2.968816	0.659499	1.055518
C	-3.264145	0.632980	-0.265016
C	-2.179768	-1.508676	0.289026
C	-3.394913	-0.729860	0.107940
C	5.362174	-0.485196	-1.553325
C	3.817496	-1.014386	-3.365975
C	-4.400219	1.395108	-0.428979
C	3.383497	1.356316	2.244787
C	-4.674566	-1.282607	0.305970
C	-5.666237	0.831588	-0.257729
C	-5.801196	-0.483554	0.102326
H	1.317452	-0.905320	-2.145238
H	0.506831	1.456821	-1.997788
H	0.708634	1.422057	-0.258360
H	-1.282720	-0.051468	-1.969002
H	2.952081	1.080228	-2.267255
H	-1.934633	2.082711	-1.087011
H	2.112547	-3.002592	0.223104
H	2.778693	-1.197261	-3.622641
H	4.190019	-0.151525	-3.913451
H	5.671604	0.471162	-1.964962
H	5.464446	-0.469376	-0.472568
H	5.960443	-1.293782	-1.965122
H	4.409702	-1.892290	-3.610432
H	-1.643370	1.177638	1.540754
H	-1.394270	-3.091811	0.940574
H	-6.542689	1.447892	-0.405634
H	-6.776160	-0.928118	0.245966
H	4.593883	2.651190	1.317788
H	4.479179	2.817343	3.076419
H	-4.080470	-2.999638	0.861934
H	3.640754	-1.586461	-1.394442
H	2.273013	0.266558	3.264716

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C28	1.730330
O2	C13	1.418588
O2	H39	0.972145
O3	C19	1.415913
O3	H46	0.958646
O4	C18	1.240683
O5	C20	1.230239
O6	C24	1.321675
O6	H47	0.994703
O7	C21	1.227418
O8	C30	1.334672
O8	H52	0.963887
O9	C29	1.295202
O9	H54	1.003802
N10	C16	1.523298
N10	C26	1.489299
N10	C27	1.486144
N10	H53	1.032810
N11	C29	1.313037
N11	H50	1.012598
N11	H51	1.005638
C12	C14	1.531346
C12	C16	1.526269
C12	C13	1.522901
C12	H33	1.094207
C13	C20	1.544085
C13	C18	1.526703
C14	C15	1.528101
C14	H34	1.091528
C14	H35	1.091227
C15	C19	1.527856
C15	C17	1.507993
C15	H36	1.097688
C16	C21	1.539947
C16	H37	1.090053
C17	C18	1.412865
C17	C24	1.379013
C19	C23	1.513974
C19	H38	1.089306
C20	C22	1.434880
C21	C22	1.426801
C22	C29	1.439401
C23	C25	1.418989
C23	C28	1.377820
C24	C25	1.454622
C25	C30	1.407926
C26	H44	1.086883
C26	H42	1.086192
C26	H43	1.085700
C27	H41	1.087673
C27	H45	1.086822
C27	H40	1.085556
C28	C31	1.396310
C30	C32	1.396156
C31	C32	1.370201
C31	H48	1.081607
C32	H49	1.081122

Total SCF energy

	Value	Units
Total Energy	-1984.98843663	Eh
Nuclear Repulsion	3700.00840836	Eh
Electronic Energy	-5684.99684499	Eh
One Electron Energy	-10054.01679226	Eh
Two Electron Energy	4369.01994728	Eh
Potential Energy	-3961.96312643	Eh
Kinetic Energy	1976.97468980	Eh
Virial Ratio	2.00405354
Dispersion correction	-0.034858822	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	32.85344	-28.04523	4.80821
y	-7.04389	6.44489	-0.59899
z	-14.04967	11.69029	-2.35938
μ [Debye]			13.69847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1984.98843663	Eh
Final Single Point Energy	-1985.02810352
Nuclear Repulsion	3700.00840836	Eh
Zero point vibrational energy	0.43113542	Eh
Dispersion correction	-0.034858822	Eh


Total enthalpy	-1984.56845725	Eh
Final Gibbs free energy	-1984.64986138	Eh

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