Spirodiclofen_CONF128_gas

Title:	Spirodiclofen_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347115
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_CONF128_gas
Cl	1.053658	-0.046422	2.395224
Cl	5.490838	-0.413359	-0.567061
O	-2.174520	2.331564	-0.083111
O	-1.280321	-1.103828	0.246120
O	-0.265857	3.427377	-0.488034
O	-0.554720	-1.422237	-1.848129
C	-2.597935	0.987185	0.140515
C	-3.566631	0.574042	-0.969111
C	-3.263323	0.896070	1.515147
C	-4.862765	1.376634	-0.911168
C	-4.558552	1.700498	1.565606
C	-5.519242	1.274735	0.460998
C	-1.306473	0.232578	0.082366
C	-0.278168	1.049794	-0.115068
C	-0.836472	2.406847	-0.255561
C	-0.557930	-3.310565	-0.325104
C	1.142411	0.722139	-0.204147
C	-0.754742	-1.873853	-0.764784
C	0.341631	-4.029225	-1.342814
C	0.039763	-3.389605	1.082546
C	-1.946236	-3.972125	-0.327439
C	1.839680	0.182131	0.873977
C	1.839632	0.927654	-1.390961
C	1.784143	-3.544767	-1.415502
C	3.176260	-0.170429	0.772364
C	3.173624	0.588549	-1.515848
C	3.830887	0.032515	-0.429445
H	-3.078536	0.683974	-1.939980
H	-3.791193	-0.490329	-0.847911
H	-3.475611	-0.156867	1.723825
H	-2.560010	1.233948	2.279946
H	-5.542265	1.015265	-1.685709
H	-4.655614	2.423616	-1.145636
H	-4.332559	2.765344	1.469964
H	-5.023065	1.570715	2.545221
H	-6.422856	1.886859	0.491766
H	-5.841156	0.242007	0.635554
H	0.335614	-5.090722	-1.077642
H	-0.114237	-3.964341	-2.332917
H	-0.641133	-3.009496	1.841911
H	0.973416	-2.835678	1.170526
H	0.252001	-4.433401	1.319527
H	-1.849601	-5.016792	-0.028972
H	-2.399548	-3.951621	-1.319461
H	-2.628828	-3.490720	0.373261
H	1.315790	1.348749	-2.237693
H	1.855237	-2.489092	-1.674907
H	2.316998	-3.695754	-0.476867
H	2.324859	-4.100519	-2.181201
H	3.698470	-0.586213	1.621961
H	3.696157	0.749298	-2.447908

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	1.727501
Cl2	C27	1.724291
O3	C7	1.427110
O3	C15	1.351214
O4	C13	1.346655
O4	C18	1.375172
O5	C15	1.192110
O6	C18	1.190631
C7	C9	1.529920
C7	C13	1.496892
C7	C8	1.529813
C8	H28	1.092203
C8	H29	1.094533
C8	C10	1.525606
C9	C11	1.525539
C9	H31	1.092579
C9	H30	1.094207
C10	C12	1.524528
C10	H33	1.092730
C10	H32	1.091889
C11	C12	1.524585
C11	H34	1.092757
C11	H35	1.091907
C12	H36	1.091861
C12	H37	1.095731
C13	C14	1.328244
C14	C17	1.460595
C14	C15	1.474122
C16	C20	1.531327
C16	C19	1.536690
C16	C18	1.515320
C16	C21	1.537875
C17	C22	1.392891
C17	C23	1.391719
C19	H38	1.094134
C19	C24	1.523425
C19	H39	1.091938
C20	H40	1.088456
C20	H42	1.091199
C20	H41	1.089166
C21	H43	1.090757
C21	H44	1.090880
C21	H45	1.090258
C22	C25	1.386027
C23	C26	1.382072
C23	H46	1.081058
C24	H47	1.089401
C24	H49	1.089738
C24	H48	1.089847
C25	H50	1.080460
C25	C27	1.383498
C26	C27	1.386160
C26	H51	1.080563

Total SCF energy

	Value	Units
Total Energy	-2036.16088291	Eh
Nuclear Repulsion	3036.36745080	Eh
Electronic Energy	-5072.52833371	Eh
One Electron Energy	-8830.53140269	Eh
Two Electron Energy	3758.00306898	Eh
Potential Energy	-4066.19355332	Eh
Kinetic Energy	2030.03267040	Eh
Virial Ratio	2.00301878
Dispersion correction	-0.033946015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.93109	39.84842	-1.08267
y	-22.92715	20.91916	-2.00798
z	-5.41093	5.71239	0.30146
μ [Debye]			5.84892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.16088291	Eh
Final Single Point Energy	-2036.19482893
Nuclear Repulsion	3036.3674508	Eh
Dispersion correction	-0.033946015	Eh

Report data

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