Spirodiclofen_CONF71_gas

Title:	Spirodiclofen_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347090
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_CONF71_gas
Cl	1.491259	1.356302	2.377519
Cl	5.508371	-0.140365	-0.826532
O	-2.176391	2.358043	0.288350
O	-1.330840	-0.983533	-0.576716
O	-0.250662	3.486260	0.439462
O	0.048832	-1.616811	1.072226
C	-2.604330	1.025995	0.022730
C	-3.522948	1.025277	-1.200352
C	-3.326191	0.474888	1.255695
C	-4.828744	1.763613	-0.925975
C	-4.631958	1.216948	1.521514
C	-5.540722	1.197198	0.297558
C	-1.309289	0.314106	-0.222309
C	-0.272557	1.132838	-0.073489
C	-0.827724	2.462069	0.252137
C	-0.550418	-3.233418	-0.637173
C	1.149450	0.846317	-0.247941
C	-0.522120	-1.890897	0.066307
C	0.616682	-4.094466	-0.130635
C	-1.876394	-3.911098	-0.251849
C	-0.487920	-3.065052	-2.158338
C	2.049236	0.923376	0.812023
C	1.634180	0.450301	-1.489970
C	2.010759	-3.615286	-0.513837
C	3.390793	0.625857	0.640649
C	2.969779	0.143292	-1.684534
C	3.839007	0.236262	-0.610513
H	-2.997520	1.469064	-2.049519
H	-3.737951	-0.013840	-1.467290
H	-3.538410	-0.585236	1.085380
H	-2.659368	0.530211	2.119207
H	-5.471362	1.693897	-1.805840
H	-4.622694	2.826178	-0.775637
H	-4.414699	2.249850	1.804416
H	-5.134956	0.761275	2.376767
H	-6.452809	1.762994	0.497137
H	-5.855067	0.167817	0.092795
H	0.548737	-4.183932	0.955411
H	0.464679	-5.102931	-0.526874
H	-1.937639	-4.887718	-0.733527
H	-2.741550	-3.329809	-0.571871
H	-1.946753	-4.067139	0.825406
H	0.367292	-2.467495	-2.475017
H	-1.387364	-2.598787	-2.557798
H	-0.392396	-4.046389	-2.625489
H	0.949077	0.397611	-2.326419
H	2.763978	-4.268412	-0.074108
H	2.167364	-3.629654	-1.592588
H	2.214395	-2.605635	-0.157677
H	4.073901	0.690634	1.475353
H	3.330954	-0.154965	-2.658324

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	1.717423
Cl2	C27	1.724902
O3	C15	1.353158
O3	C7	1.424092
O4	C13	1.345339
O4	C18	1.375069
O5	C15	1.190403
O6	C18	1.188689
C7	C8	1.529637
C7	C13	1.497986
C7	C9	1.531341
C8	H28	1.092752
C8	C10	1.524968
C8	H29	1.094188
C9	H31	1.092413
C9	H30	1.094489
C9	C11	1.525234
C10	H33	1.092750
C10	H32	1.091779
C10	C12	1.524720
C11	H35	1.091834
C11	H34	1.092759
C11	C12	1.524569
C12	H36	1.091723
C12	H37	1.095612
C13	C14	1.329392
C14	C17	1.461038
C14	C15	1.476854
C16	C21	1.531730
C16	C18	1.515931
C16	C19	1.536264
C16	C20	1.538160
C17	C23	1.390837
C17	C22	1.392507
C19	H38	1.091841
C19	H39	1.094126
C19	C24	1.523124
C20	H41	1.090324
C20	H40	1.090666
C20	H42	1.090769
C21	H43	1.090297
C21	H45	1.091044
C21	H44	1.089023
C22	C25	1.384797
C23	C26	1.384173
C23	H46	1.082492
C24	H49	1.089822
C24	H48	1.090154
C24	H47	1.089621
C25	H50	1.080538
C25	C27	1.384950
C26	H51	1.080589
C26	C27	1.384818

Total SCF energy

	Value	Units
Total Energy	-2036.15966349	Eh
Nuclear Repulsion	3018.66964821	Eh
Electronic Energy	-5054.82931170	Eh
One Electron Energy	-8795.33930498	Eh
Two Electron Energy	3740.50999328	Eh
Potential Energy	-4066.19628983	Eh
Kinetic Energy	2030.03662634	Eh
Virial Ratio	2.00301622
Dispersion correction	-0.033069123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.62245	42.24035	-1.38211
y	-28.85240	26.65365	-2.19875
z	-12.53489	11.42061	-1.11427
μ [Debye]			7.18314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.15966349	Eh
Final Single Point Energy	-2036.19273262
Nuclear Repulsion	3018.66964821	Eh
Dispersion correction	-0.033069123	Eh

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