Spirodiclofen_CONF66_octanol

Title:	Spirodiclofen_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347052
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_CONF66_octanol
Cl	1.369961	1.563634	2.489533
Cl	5.779201	0.276163	-0.262535
O	-2.106062	2.251082	0.099041
O	-1.061751	-1.039790	-0.705900
O	-0.265942	3.475466	0.364593
O	0.269876	-1.661102	0.981755
C	-2.456172	0.897916	-0.216374
C	-3.249451	0.883628	-1.522744
C	-3.263456	0.306821	0.940353
C	-4.605250	1.563434	-1.366708
C	-4.622588	0.983483	1.084618
C	-5.406559	0.953554	-0.222251
C	-1.112685	0.249296	-0.342515
C	-0.128435	1.115241	-0.099299
C	-0.775661	2.408043	0.156748
C	-0.241847	-3.267113	-0.772411
C	1.319635	0.921687	-0.135226
C	-0.278310	-1.944752	-0.039685
C	-1.675063	-3.785657	-1.004003
C	0.440748	-3.040295	-2.129619
C	0.578198	-4.262600	0.042908
C	2.109516	1.119971	0.994897
C	1.947609	0.504533	-1.305071
C	-2.507288	-3.987581	0.253672
C	3.480919	0.931441	0.966862
C	3.315300	0.296156	-1.358192
C	4.069073	0.519643	-0.218030
H	-2.660043	1.358318	-2.311225
H	-3.397134	-0.158340	-1.819491
H	-3.406192	-0.759614	0.743754
H	-2.686108	0.385744	1.864937
H	-5.154873	1.470349	-2.305619
H	-4.468461	2.635022	-1.196236
H	-4.490619	2.017893	1.414553
H	-5.183686	0.480036	1.874605
H	-6.352545	1.486000	-0.101805
H	-5.661564	-0.082497	-0.469661
H	-2.201483	-3.114553	-1.686380
H	-1.583233	-4.737331	-1.534389
H	-0.126127	-2.369301	-2.775512
H	0.531419	-3.995964	-2.648052
H	1.447164	-2.634159	-2.012115
H	0.581009	-5.228845	-0.463529
H	0.181591	-4.417061	1.046128
H	1.616031	-3.942177	0.142346
H	1.352878	0.346200	-2.195392
H	-2.624257	-3.066889	0.830479
H	-3.510582	-4.324260	-0.010127
H	-2.078972	-4.740225	0.916176
H	4.076169	1.091767	1.855208
H	3.782217	-0.028759	-2.277769

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	1.725606
Cl2	C27	1.727947
O3	C7	1.432872
O3	C15	1.340870
O4	C18	1.369883
O4	C13	1.340293
O5	C15	1.201002
O6	C18	1.193442
C7	C8	1.528430
C7	C13	1.497190
C7	C9	1.529418
C8	H28	1.092902
C8	C10	1.524688
C8	H29	1.093420
C9	H31	1.092893
C9	H30	1.093759
C9	C11	1.525098
C10	H33	1.093651
C10	H32	1.091927
C10	C12	1.524412
C11	H34	1.093744
C11	H35	1.091957
C11	C12	1.524275
C12	H36	1.092198
C12	H37	1.095281
C13	C14	1.333328
C14	C15	1.468264
C14	C17	1.461390
C16	C20	1.536033
C16	C18	1.512235
C16	C21	1.525848
C16	C19	1.541633
C17	C23	1.391728
C17	C22	1.392985
C19	H39	1.093355
C19	H38	1.092308
C19	C24	1.521551
C20	H41	1.091007
C20	H40	1.090302
C20	H42	1.091617
C21	H43	1.090924
C21	H45	1.090714
C21	H44	1.089773
C22	C25	1.384585
C23	C26	1.384493
C23	H46	1.082333
C24	H48	1.090661
C24	H47	1.092731
C24	H49	1.090339
C25	H50	1.081289
C25	C27	1.385450
C26	C27	1.384951
C26	H51	1.081297

Solvation input


CPCM Dielectric	-0.03334366Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2036.18884711	Eh
Nuclear Repulsion	3001.89829631	Eh
Electronic Energy	-5038.08714342	Eh
One Electron Energy	-8761.82415638	Eh
Two Electron Energy	3723.73701296	Eh
Potential Energy	-4066.16905960	Eh
Kinetic Energy	2029.98021249	Eh
Virial Ratio	2.00305847
Dispersion correction	-0.032292901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.23637	47.44411	-1.79226
y	-32.82114	29.47350	-3.34765
z	-15.38227	13.26054	-2.12174
μ [Debye]			11.05629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18884711	Eh
Final Single Point Energy	-2036.22114001
CPCM Dielectric	-0.03334366	Eh
Nuclear Repulsion	3001.89829631	Eh
Dispersion correction	-0.032292901	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License