Spirodiclofen_CONF51_gas

Title:	Spirodiclofen_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347099
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H24Cl2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Spirodiclofen_CONF51_gas
Cl	1.120961	-0.165971	2.318849
Cl	5.836163	0.640097	-0.066803
O	-2.081926	2.464149	-0.123500
O	-1.051313	-0.925498	0.074729
O	-0.229563	3.702641	-0.288716
O	0.250928	-1.147095	-1.734856
C	-2.425014	1.085624	-0.016135
C	-3.268740	0.682046	-1.226974
C	-3.190952	0.860935	1.289192
C	-4.622111	1.385954	-1.230879
C	-4.544858	1.563192	1.276352
C	-5.377097	1.141811	0.070439
C	-1.085127	0.414860	-0.012090
C	-0.098404	1.306609	-0.072661
C	-0.743987	2.632839	-0.173703
C	-0.401660	-3.143183	-0.512304
C	1.351116	1.135685	-0.051248
C	-0.322309	-1.660286	-0.827885
C	-1.890069	-3.562475	-0.547995
C	0.407095	-3.893860	-1.568277
C	0.205360	-3.388501	0.875960
C	2.009046	0.465390	0.976886
C	2.131096	1.673783	-1.072267
C	-2.140432	-5.053749	-0.368897
C	3.385674	0.304716	0.981372
C	3.504542	1.527834	-1.091089
C	4.122737	0.836914	-0.061049
H	-2.713942	0.892773	-2.144419
H	-3.422927	-0.400985	-1.191744
H	-3.336987	-0.215378	1.421070
H	-2.580186	1.201837	2.128630
H	-5.206803	1.032629	-2.082571
H	-4.476841	2.458836	-1.379347
H	-4.395917	2.645741	1.263192
H	-5.075003	1.336174	2.203459
H	-6.326408	1.680936	0.061512
H	-5.626690	0.078206	0.153126
H	-2.434172	-3.021554	0.228917
H	-2.322430	-3.248495	-1.503682
H	-0.024452	-3.787814	-2.563777
H	0.443351	-4.955976	-1.329139
H	1.434186	-3.534671	-1.613536
H	0.243828	-4.458587	1.078364
H	-0.370802	-2.916495	1.670261
H	1.227550	-3.013423	0.934136
H	1.645325	2.208802	-1.875877
H	-1.705479	-5.647013	-1.172178
H	-1.747115	-5.428007	0.576327
H	-3.212233	-5.251200	-0.368660
H	3.872887	-0.216929	1.792461
H	4.089712	1.946759	-1.897046

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.728634
Cl2	C27	1.724702
O3	C7	1.424629
O3	C15	1.349466
O4	C18	1.373343
O4	C13	1.343592
O5	C15	1.192617
O6	C18	1.189354
C7	C9	1.530041
C7	C13	1.498412
C7	C8	1.529993
C8	H29	1.094519
C8	H28	1.092663
C8	C10	1.525488
C9	C11	1.525251
C9	H31	1.092660
C9	H30	1.094152
C10	H33	1.092805
C10	H32	1.091825
C10	C12	1.524152
C11	H34	1.092826
C11	H35	1.091842
C11	C12	1.524602
C12	H36	1.091754
C12	H37	1.095623
C13	C14	1.331355
C14	C17	1.459720
C14	C15	1.478470
C16	C21	1.534904
C16	C20	1.527311
C16	C18	1.518180
C16	C19	1.546752
C17	C22	1.392561
C17	C23	1.392982
C19	C24	1.522713
C19	H39	1.094923
C19	H38	1.091896
C20	H42	1.089028
C20	H41	1.089308
C20	H40	1.090183
C21	H43	1.089739
C21	H44	1.088883
C21	H45	1.090385
C22	C25	1.385980
C23	C26	1.381307
C23	H46	1.080744
C24	H49	1.089837
C24	H47	1.089223
C24	H48	1.090053
C25	C27	1.383162
C25	H50	1.080442
C26	H51	1.080504
C26	C27	1.385828

Total SCF energy

	Value	Units
Total Energy	-2036.16070113	Eh
Nuclear Repulsion	2998.53741691	Eh
Electronic Energy	-5034.69811805	Eh
One Electron Energy	-8754.92018484	Eh
Two Electron Energy	3720.22206679	Eh
Potential Energy	-4066.19334740	Eh
Kinetic Energy	2030.03264626	Eh
Virial Ratio	2.00301870
Dispersion correction	-0.032032169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.73184	47.42748	-1.30435
y	-29.64550	27.56083	-2.08467
z	-8.34773	8.42929	0.08156
μ [Debye]			6.25398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.16070113	Eh
Final Single Point Energy	-2036.1927333
Nuclear Repulsion	2998.53741691	Eh
Dispersion correction	-0.032032169	Eh

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