Spirodiclofen_CONF62_gas

Title:	Spirodiclofen_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347094
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_CONF62_gas
Cl	1.528240	1.281081	2.340384
Cl	5.627118	0.143010	-0.909494
O	-2.128957	2.291928	0.233599
O	-1.247948	-1.069553	-0.532746
O	-0.216258	3.447464	0.329148
O	-0.050135	-1.638079	1.275476
C	-2.540331	0.945595	0.014588
C	-3.474389	0.895580	-1.195131
C	-3.242008	0.426821	1.272597
C	-4.779933	1.637586	-0.928939
C	-4.547318	1.171948	1.533949
C	-5.472771	1.112873	0.323931
C	-1.237670	0.242767	-0.226124
C	-0.213225	1.081130	-0.119393
C	-0.783916	2.412098	0.177626
C	-0.722349	-3.375410	-0.287461
C	1.217043	0.839435	-0.299790
C	-0.600224	-1.972399	0.275925
C	0.049838	-3.451682	-1.621920
C	-0.161617	-4.367379	0.728776
C	-2.199455	-3.701622	-0.548055
C	2.110280	0.921834	0.765304
C	1.724901	0.536830	-1.558010
C	1.550439	-3.214731	-1.524575
C	3.466551	0.706982	0.585960
C	3.076821	0.320546	-1.762550
C	3.937944	0.408273	-0.681652
H	-2.963551	1.310670	-2.067459
H	-3.687586	-0.153715	-1.420634
H	-3.454523	-0.638263	1.134661
H	-2.564190	0.507699	2.125432
H	-5.434623	1.533183	-1.796598
H	-4.577098	2.705964	-0.820623
H	-4.330541	2.213132	1.784809
H	-5.037241	0.738763	2.408419
H	-6.381923	1.685600	0.517875
H	-5.790425	0.077416	0.157926
H	-0.132631	-4.446312	-2.039372
H	-0.389564	-2.746547	-2.331758
H	-0.181110	-5.372240	0.303873
H	-0.757784	-4.381319	1.641202
H	0.863638	-4.141838	1.014631
H	-2.286503	-4.740872	-0.867476
H	-2.631961	-3.079479	-1.330520
H	-2.804053	-3.587526	0.353296
H	1.044771	0.482876	-2.398032
H	2.049948	-3.989604	-0.944347
H	1.996771	-3.219706	-2.518978
H	1.794426	-2.254158	-1.069765
H	4.144433	0.773338	1.424715
H	3.454284	0.091757	-2.748823

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	1.717180
Cl2	C27	1.724988
O3	C15	1.351558
O3	C7	1.424713
O4	C13	1.347704
O4	C18	1.374273
O5	C15	1.190453
O6	C18	1.188894
C7	C8	1.529178
C7	C13	1.499612
C7	C9	1.531034
C8	H28	1.092800
C8	C10	1.525082
C8	H29	1.094223
C9	H30	1.094803
C9	H31	1.092385
C9	C11	1.525567
C10	H33	1.092843
C10	H32	1.091948
C10	C12	1.524805
C11	H35	1.091958
C11	H34	1.092697
C11	C12	1.524499
C12	H36	1.091874
C12	H37	1.095734
C13	C14	1.328056
C14	C17	1.461720
C14	C15	1.478305
C16	C20	1.526814
C16	C18	1.516825
C16	C19	1.543655
C16	C21	1.534981
C17	C23	1.390182
C17	C22	1.392511
C19	C24	1.522309
C19	H39	1.092776
C19	H38	1.094006
C20	H42	1.087993
C20	H40	1.091177
C20	H41	1.090014
C21	H44	1.089208
C21	H43	1.090710
C21	H45	1.091325
C22	C25	1.384845
C23	C26	1.384306
C23	H46	1.082185
C24	H47	1.089313
C24	H49	1.090450
C24	H48	1.089988
C25	H50	1.080480
C25	C27	1.385019
C26	H51	1.080536
C26	C27	1.384763

Total SCF energy

	Value	Units
Total Energy	-2036.15978343	Eh
Nuclear Repulsion	3011.87772880	Eh
Electronic Energy	-5048.03751223	Eh
One Electron Energy	-8781.75197203	Eh
Two Electron Energy	3733.71445979	Eh
Potential Energy	-4066.19266221	Eh
Kinetic Energy	2030.03287877	Eh
Virial Ratio	2.00301813
Dispersion correction	-0.032913264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.49701	44.14047	-1.35654
y	-30.16744	27.96243	-2.20501
z	-10.85529	9.77572	-1.07957
μ [Debye]			7.12962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.15978343	Eh
Final Single Point Energy	-2036.1926967
Nuclear Repulsion	3011.8777288	Eh
Dispersion correction	-0.032913264	Eh

Report data

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