DEMECLOCYCLINE_3

Title:	DEMECLOCYCLINE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286036
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_3
Cl	-4.366573	3.073849	-0.696485
O	2.428023	-2.267066	-0.377052
O	-1.463444	1.665639	0.906207
O	0.189135	-2.913635	0.777066
O	1.770790	-0.972794	2.307429
O	-2.324215	-2.735389	0.743339
O	4.207885	2.021961	-0.370747
O	-4.902298	-2.593809	0.614630
O	4.406823	2.226814	2.114185
N	3.884031	-0.669779	-1.961956
N	3.298594	0.848340	3.456641
C	1.527309	-0.227475	-1.242007
C	1.551139	-1.186822	-0.057946
C	0.466162	0.850618	-1.015964
C	-0.928113	0.239163	-0.914362
C	2.907476	0.384426	-1.457525
C	-0.951994	-1.038607	-0.119106
C	0.164055	-1.722703	0.206760
C	-1.936317	1.234791	-0.358397
C	2.114532	-0.523886	1.229391
C	3.445730	1.060058	-0.193773
C	3.060218	0.560764	1.072669
C	-3.309796	0.608890	-0.242646
C	-2.244081	-1.585009	0.264380
C	-3.436843	-0.760984	0.082549
C	5.318545	-0.382468	-1.683163
C	3.687279	-0.925579	-3.413419
C	-4.451669	1.367862	-0.374446
C	3.595645	1.221374	2.236112
C	-4.712831	-1.325937	0.271214
C	-5.717664	0.795061	-0.225774
C	-5.849449	-0.531776	0.087646
H	1.242657	-0.812014	-2.121060
H	0.489993	1.569472	-1.837385
H	0.676402	1.405299	-0.100355
H	-1.275929	0.001469	-1.927432
H	2.881961	1.160315	-2.222910
H	-1.994885	2.083335	-1.045119
H	2.642141	-1.138512	-3.613451
H	4.002666	-0.044671	-3.968020
H	5.580264	0.586400	-2.099269
H	5.483932	-0.376737	-0.610196
H	5.912601	-1.169345	-2.140350
H	4.290971	-1.781626	-3.702786
H	-2.078722	2.305523	1.267285
H	-6.595451	1.415088	-0.349241
H	-6.822427	-0.984373	0.219114
H	2.657536	0.070199	3.569264
H	3.686543	1.351953	4.235846
H	-4.030953	-2.999147	0.779844
H	4.523821	2.403745	1.135702
H	3.625768	-1.527265	-1.448535
H	2.172369	-3.028876	0.156752
H	-0.756826	-3.182157	0.910582

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	1.738201
O2	C13	1.427474
O2	H53	0.964707
O3	C19	1.417202
O3	H45	0.958330
O4	C18	1.320680
O4	H54	0.992357
O5	C20	1.217310
O6	C24	1.248678
O7	C21	1.239943
O8	C30	1.327152
O8	H50	0.975109
O9	C29	1.297608
O9	H51	1.001210
N10	C16	1.522977
N10	C26	1.489330
N10	C27	1.486906
N10	H52	1.032271
N11	C29	1.310376
N11	H48	1.014467
N11	H49	1.005630
C12	C14	1.529514
C12	C16	1.525035
C12	C13	1.524111
C12	H33	1.093365
C13	C20	1.553748
C13	C18	1.510377
C14	C15	1.525845
C14	H34	1.091811
C14	H35	1.090968
C15	C19	1.522119
C15	C17	1.505224
C15	H36	1.097171
C16	C21	1.530773
C16	H37	1.090169
C17	C24	1.454340
C17	C18	1.348978
C19	C23	1.513801
C19	H38	1.093181
C20	C22	1.447532
C21	C22	1.414846
C22	C29	1.441072
C23	C25	1.413665
C23	C28	1.377419
C24	C25	1.461082
C25	C30	1.408159
C26	H43	1.086783
C26	H41	1.086437
C26	H42	1.085654
C27	H40	1.087681
C27	H44	1.086735
C27	H39	1.085204
C28	C31	1.397479
C30	C32	1.398674
C31	C32	1.369706
C31	H46	1.081752
C32	H47	1.081117

Total SCF energy

	Value	Units
Total Energy	-1984.99690917	Eh
Nuclear Repulsion	3719.13962192	Eh
Electronic Energy	-5704.13653109	Eh
One Electron Energy	-10092.32933119	Eh
Two Electron Energy	4388.19280010	Eh
Potential Energy	-3963.06092226	Eh
Kinetic Energy	1978.06401310	Eh
Virial Ratio	2.00350489
Dispersion correction	-0.034361646	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	31.78385	-26.96139	4.82246
y	-6.60743	6.33116	-0.27627
z	-13.71512	11.59990	-2.11522
μ [Debye]			13.40340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1984.99690917	Eh
Final Single Point Energy	-1985.03127055
Nuclear Repulsion	3719.13962192	Eh
Zero point vibrational energy	0.43139331	Eh
Dispersion correction	-0.034361646	Eh


Total enthalpy	-1984.57140516	Eh
Final Gibbs free energy	-1984.65274412	Eh

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