Spirodiclofen_CONF119_gas

Title:	Spirodiclofen_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347118
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_CONF119_gas
Cl	1.062889	-0.146989	2.333648
Cl	5.523920	-0.305831	-0.611751
O	-2.165349	2.317061	-0.057721
O	-1.306140	-1.130600	0.185670
O	-0.252151	3.408409	-0.451755
O	-0.476705	-1.439462	-1.871760
C	-2.595327	0.970414	0.133286
C	-3.575141	0.595067	-0.979800
C	-3.249635	0.843681	1.510438
C	-4.865601	1.403584	-0.887407
C	-4.540500	1.652029	1.594999
C	-5.512061	1.263700	0.486143
C	-1.310142	0.207797	0.044926
C	-0.276963	1.022567	-0.139951
C	-0.828560	2.386536	-0.240553
C	-0.614866	-3.350362	-0.394469
C	1.146334	0.708573	-0.237837
C	-0.748151	-1.898024	-0.806990
C	0.539845	-3.980707	-1.190925
C	-0.394428	-3.514908	1.109937
C	-1.932143	-4.037687	-0.792553
C	1.851769	0.152021	0.825963
C	1.843385	0.964350	-1.415155
C	1.923029	-3.410815	-0.905584
C	3.197999	-0.160910	0.722613
C	3.185316	0.660807	-1.543638
C	3.852629	0.093870	-0.468964
H	-3.094031	0.731079	-1.951007
H	-3.805650	-0.471014	-0.888633
H	-3.464870	-0.213750	1.691382
H	-2.538189	1.156644	2.278321
H	-5.553295	1.070224	-1.667245
H	-4.653616	2.455980	-1.091362
H	-4.310200	2.718218	1.528988
H	-4.997677	1.495532	2.574144
H	-6.412362	1.878820	0.542551
H	-5.837385	0.227679	0.632426
H	0.536754	-5.051219	-0.965392
H	0.325886	-3.895798	-2.258011
H	-0.209461	-4.567986	1.327947
H	-1.264606	-3.209072	1.688700
H	0.459365	-2.946791	1.475707
H	-1.884122	-5.094269	-0.525746
H	-2.110897	-3.971072	-1.866135
H	-2.789123	-3.605861	-0.273655
H	1.313333	1.397884	-2.251596
H	1.985398	-2.345531	-1.129300
H	2.221803	-3.552649	0.133120
H	2.668916	-3.909848	-1.523838
H	3.725828	-0.591892	1.561042
H	3.707547	0.860948	-2.468216

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	1.727673
Cl2	C27	1.724344
O3	C7	1.426472
O3	C15	1.351022
O4	C18	1.373195
O4	C13	1.345783
O5	C15	1.192090
O6	C18	1.190671
C7	C9	1.529944
C7	C13	1.497028
C7	C8	1.529667
C8	H28	1.092341
C8	H29	1.094520
C8	C10	1.525622
C9	C11	1.525421
C9	H31	1.092587
C9	H30	1.094179
C10	C12	1.524506
C10	H33	1.092736
C10	H32	1.091879
C11	C12	1.524563
C11	H34	1.092774
C11	H35	1.091892
C12	H36	1.091832
C12	H37	1.095707
C13	C14	1.328717
C14	C17	1.460804
C14	C15	1.474717
C16	C18	1.515660
C16	C20	1.529348
C16	C19	1.537867
C16	C21	1.538215
C17	C22	1.392501
C17	C23	1.391898
C19	C24	1.522956
C19	H39	1.091632
C19	H38	1.094016
C20	H40	1.091199
C20	H42	1.088810
C20	H41	1.088904
C21	H45	1.090937
C21	H44	1.090398
C21	H43	1.090806
C22	C25	1.385981
C23	H46	1.080990
C23	C26	1.381819
C24	H48	1.090087
C24	H47	1.090307
C24	H49	1.089780
C25	H50	1.080422
C25	C27	1.383224
C26	H51	1.080567
C26	C27	1.386235

Total SCF energy

	Value	Units
Total Energy	-2036.16121868	Eh
Nuclear Repulsion	3037.53706156	Eh
Electronic Energy	-5073.69828023	Eh
One Electron Energy	-8832.88117728	Eh
Two Electron Energy	3759.18289705	Eh
Potential Energy	-4066.19772562	Eh
Kinetic Energy	2030.03650695	Eh
Virial Ratio	2.00301705
Dispersion correction	-0.034099633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.45370	40.32133	-1.13237
y	-22.87514	20.87720	-1.99794
z	-4.56728	4.82219	0.25491
μ [Debye]			5.87316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.16121868	Eh
Final Single Point Energy	-2036.19531831
Nuclear Repulsion	3037.53706156	Eh
Dispersion correction	-0.034099633	Eh

Report data

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