Spirodiclofen_CONF83_octanol

Title:	Spirodiclofen_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347042
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_CONF83_octanol
Cl	1.562976	1.476079	2.347242
Cl	5.640618	0.252765	-0.904059
O	-2.125841	2.301758	0.262106
O	-1.300857	-1.076725	-0.397355
O	-0.231780	3.469521	0.262476
O	0.388053	-1.644323	0.951449
C	-2.543749	0.941537	0.095080
C	-3.480199	0.850573	-1.108880
C	-3.230736	0.473387	1.379031
C	-4.791356	1.588215	-0.861931
C	-4.544968	1.210682	1.616090
C	-5.473771	1.104228	0.412388
C	-1.240519	0.236209	-0.130910
C	-0.212294	1.083201	-0.065405
C	-0.793755	2.411412	0.174102
C	-0.718326	-3.403091	-0.282059
C	1.222015	0.876596	-0.263994
C	-0.445046	-1.979085	0.163576
C	0.581931	-3.974306	-0.882994
C	-1.062759	-4.192599	0.989947
C	-1.874149	-3.520181	-1.272791
C	2.133155	1.053792	0.774270
C	1.715835	0.500556	-1.507801
C	1.053114	-3.315664	-2.170458
C	3.492385	0.868607	0.590614
C	3.070347	0.301920	-1.719386
C	3.945576	0.491528	-0.663478
H	-2.972625	1.238498	-1.995604
H	-3.689275	-0.205692	-1.297818
H	-3.425093	-0.599207	1.289191
H	-2.549819	0.604463	2.223986
H	-5.446189	1.437607	-1.722621
H	-4.608258	2.664654	-0.799930
H	-4.346459	2.262608	1.839639
H	-5.026047	0.794642	2.503779
H	-6.384065	1.680565	0.591609
H	-5.785779	0.062205	0.284484
H	1.374887	-3.920343	-0.133236
H	0.408086	-5.038715	-1.063193
H	-1.940970	-3.783548	1.492727
H	-0.235918	-4.201122	1.700247
H	-1.284837	-5.226822	0.724041
H	-1.970373	-4.562933	-1.579951
H	-1.730443	-2.928474	-2.176188
H	-2.825034	-3.227069	-0.825857
H	1.025433	0.365929	-2.330230
H	0.333847	-3.430025	-2.981805
H	1.244937	-2.248296	-2.043542
H	1.987795	-3.768802	-2.503186
H	4.182478	1.008918	1.411162
H	3.431563	0.007608	-2.694943

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	1.725593
Cl2	C27	1.728599
O3	C7	1.432741
O3	C15	1.339486
O4	C13	1.341055
O4	C18	1.364298
O5	C15	1.201341
O6	C18	1.194514
C7	C8	1.527983
C7	C13	1.498989
C7	C9	1.529590
C8	H28	1.092885
C8	C10	1.524543
C8	H29	1.093209
C9	H31	1.093059
C9	H30	1.093757
C9	C11	1.525453
C10	H33	1.093659
C10	H32	1.091914
C10	C12	1.524409
C11	H35	1.092025
C11	H34	1.093585
C11	C12	1.524108
C12	H36	1.092209
C12	H37	1.095226
C13	C14	1.333766
C14	C15	1.469559
C14	C17	1.462657
C16	C20	1.536215
C16	C19	1.542102
C16	C18	1.516926
C16	C21	1.526822
C17	C23	1.390079
C17	C22	1.392683
C19	H38	1.092624
C19	H39	1.093463
C19	C24	1.520982
C20	H41	1.090076
C20	H40	1.091497
C20	H42	1.090707
C21	H44	1.089447
C21	H45	1.090801
C21	H43	1.091301
C22	C25	1.384026
C23	C26	1.385253
C23	H46	1.082206
C24	H48	1.091869
C24	H47	1.090279
C24	H49	1.090720
C25	H50	1.081302
C25	C27	1.385755
C26	C27	1.384528
C26	H51	1.081114

Solvation input


CPCM Dielectric	-0.03310251Eh
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	-2036.18685145	Eh
Nuclear Repulsion	2999.41838949	Eh
Electronic Energy	-5035.60524094	Eh
One Electron Energy	-8756.99907050	Eh
Two Electron Energy	3721.39382956	Eh
Potential Energy	-4066.16696772	Eh
Kinetic Energy	2029.98011627	Eh
Virial Ratio	2.00305753
Dispersion correction	-0.032019866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.65534	45.42613	-2.22921
y	-31.47057	28.07515	-3.39542
z	-11.45159	9.95246	-1.49913
μ [Debye]			11.00503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18685145	Eh
Final Single Point Energy	-2036.21887132
CPCM Dielectric	-0.03310251	Eh
Nuclear Repulsion	2999.41838949	Eh
Dispersion correction	-0.032019866	Eh

Report data

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