Spirodiclofen_CONF12_gas

Title:	Spirodiclofen_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347117
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_CONF12_gas
Cl	1.147559	-0.007744	2.404933
Cl	5.678831	0.130361	-0.431868
O	-2.087533	2.489890	0.015937
O	-1.175436	-0.948319	0.250113
O	-0.184717	3.611811	-0.339924
O	-0.680666	-1.238653	-1.914171
C	-2.500048	1.134573	0.183508
C	-3.453596	0.758651	-0.952398
C	-3.175092	0.976825	1.547691
C	-4.764457	1.533632	-0.867690
C	-4.490120	1.746189	1.621213
C	-5.430678	1.346468	0.490175
C	-1.201087	0.391891	0.112037
C	-0.178460	1.222544	-0.051305
C	-0.750700	2.580424	-0.147954
C	-0.692953	-3.175478	-0.448317
C	1.253040	0.943675	-0.131852
C	-0.836934	-1.717214	-0.834694
C	0.621965	-3.337676	0.347370
C	-1.864667	-3.616990	0.437534
C	-0.674669	-4.022041	-1.719351
C	1.957570	0.380982	0.930030
C	1.965224	1.265320	-1.284371
C	1.901830	-3.011425	-0.410765
C	3.317699	0.128707	0.848804
C	3.321145	1.019592	-1.391276
C	3.987951	0.447808	-0.318818
H	-2.959498	0.920994	-1.912517
H	-3.663517	-0.313315	-0.883407
H	-3.362944	-0.088253	1.714174
H	-2.485784	1.301465	2.330852
H	-5.428414	1.200788	-1.667999
H	-4.575575	2.595515	-1.044297
H	-4.290365	2.819653	1.573574
H	-4.958364	1.562268	2.590313
H	-6.351785	1.930200	0.542248
H	-5.723211	0.297539	0.611429
H	0.567363	-2.732604	1.255290
H	0.658620	-4.378420	0.683574
H	-1.871402	-3.111611	1.401987
H	-1.784376	-4.688070	0.627110
H	-2.827806	-3.444802	-0.045949
H	0.099550	-3.714552	-2.418658
H	-1.628658	-3.968387	-2.244742
H	-0.499110	-5.066535	-1.457849
H	1.438960	1.710604	-2.117513
H	1.909124	-1.995890	-0.808871
H	2.761168	-3.098544	0.253917
H	2.068968	-3.693441	-1.243836
H	3.843756	-0.307829	1.685757
H	3.854968	1.272198	-2.296415

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	1.727010
Cl2	C27	1.724131
O3	C15	1.349881
O3	C7	1.426581
O4	C13	1.347548
O4	C18	1.372075
O5	C15	1.192035
O6	C18	1.191097
C7	C9	1.530217
C7	C8	1.529985
C7	C13	1.497993
C8	H28	1.091932
C8	H29	1.094503
C8	C10	1.525165
C9	H31	1.092647
C9	C11	1.525328
C9	H30	1.094256
C10	H33	1.092914
C10	C12	1.524034
C10	H32	1.091842
C11	H34	1.092930
C11	H35	1.091895
C11	C12	1.524360
C12	H36	1.091738
C12	H37	1.095687
C13	C14	1.327566
C14	C15	1.476698
C14	C17	1.460633
C16	C19	1.545456
C16	C21	1.527262
C16	C18	1.515438
C16	C20	1.533812
C17	C22	1.393047
C17	C23	1.392466
C19	H39	1.094315
C19	H38	1.092434
C19	C24	1.522913
C20	H40	1.088863
C20	H41	1.090687
C20	H42	1.091348
C21	H43	1.087656
C21	H45	1.090950
C21	H44	1.090417
C22	C25	1.385710
C23	C26	1.382148
C23	H46	1.081368
C24	H48	1.089887
C24	H47	1.090804
C24	H49	1.089536
C25	H50	1.080643
C25	C27	1.383620
C26	C27	1.386266
C26	H51	1.080765

Total SCF energy

	Value	Units
Total Energy	-2036.16194315	Eh
Nuclear Repulsion	3033.53194273	Eh
Electronic Energy	-5069.69388589	Eh
One Electron Energy	-8824.79714126	Eh
Two Electron Energy	3755.10325537	Eh
Potential Energy	-4066.18862859	Eh
Kinetic Energy	2030.02668543	Eh
Virial Ratio	2.00302225
Dispersion correction	-0.034176632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.26012	41.25776	-1.00236
y	-23.82891	21.86016	-1.96876
z	-5.89141	6.19012	0.29872
μ [Debye]			5.66653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.16194315	Eh
Final Single Point Energy	-2036.19611979
Nuclear Repulsion	3033.53194273	Eh
Dispersion correction	-0.034176632	Eh

Report data

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