Spirodiclofen_CONF118_water

Title:	Spirodiclofen_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347032
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_CONF118_water
Cl	1.428197	1.672536	2.474558
Cl	5.743916	0.213709	-0.337038
O	-2.095150	2.329382	0.132896
O	-1.132756	-1.006123	-0.582446
O	-0.226748	3.524109	0.317692
O	0.247701	-1.611148	1.070499
C	-2.479953	0.970863	-0.131017
C	-3.293006	0.929644	-1.423844
C	-3.279195	0.434604	1.056704
C	-4.634524	1.637553	-1.268702
C	-4.624698	1.138475	1.197520
C	-5.427646	1.073588	-0.095899
C	-1.152019	0.292086	-0.255594
C	-0.145039	1.145208	-0.057398
C	-0.761245	2.456192	0.160709
C	-0.343279	-3.247007	-0.631764
C	1.298223	0.923023	-0.120035
C	-0.333717	-1.907501	0.068927
C	-1.785503	-3.803851	-0.550304
C	0.097234	-3.043344	-2.087936
C	0.645293	-4.168077	0.077298
C	2.120897	1.155674	0.979661
C	1.888691	0.444464	-1.286379
C	-1.953104	-5.203435	-1.122398
C	3.488360	0.946216	0.925161
C	3.251461	0.214179	-1.365840
C	4.038346	0.477267	-0.256676
H	-2.707422	1.366665	-2.235996
H	-3.463883	-0.119040	-1.680652
H	-3.442853	-0.634189	0.894482
H	-2.686321	0.532849	1.969024
H	-5.198243	1.526549	-2.196739
H	-4.478513	2.711048	-1.130468
H	-4.472196	2.181919	1.487097
H	-5.180228	0.672175	2.013246
H	-6.366949	1.618051	0.019342
H	-5.692717	0.032303	-0.306261
H	-2.102102	-3.809171	0.496905
H	-2.463533	-3.128672	-1.076457
H	1.064831	-2.540782	-2.141679
H	-0.622326	-2.463884	-2.665725
H	0.210393	-4.010832	-2.576087
H	0.704565	-5.121353	-0.445751
H	0.350805	-4.372823	1.107182
H	1.650064	-3.744516	0.086101
H	1.268364	0.255215	-2.152683
H	-3.002666	-5.494479	-1.071718
H	-1.653298	-5.260536	-2.169109
H	-1.384928	-5.949867	-0.568086
H	4.109011	1.134962	1.790063
H	3.688176	-0.156727	-2.282421

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	1.726759
Cl2	C27	1.727683
O3	C7	1.436418
O3	C15	1.340208
O4	C18	1.369391
O4	C13	1.338861
O5	C15	1.204482
O6	C18	1.195416
C7	C8	1.527794
C7	C9	1.528739
C7	C13	1.496551
C8	H28	1.092468
C8	C10	1.524754
C8	H29	1.093109
C9	H31	1.092465
C9	H30	1.093352
C9	C11	1.525006
C10	C12	1.523997
C10	H33	1.093545
C10	H32	1.091491
C11	C12	1.523768
C11	H34	1.093566
C11	H35	1.091539
C12	H36	1.091792
C12	H37	1.094892
C13	C14	1.334581
C14	C15	1.464909
C14	C17	1.461607
C16	C20	1.534916
C16	C18	1.511733
C16	C21	1.525914
C16	C19	1.548135
C17	C23	1.392131
C17	C22	1.392929
C19	H38	1.094034
C19	C24	1.521255
C19	H39	1.091984
C20	H42	1.089555
C20	H41	1.089670
C20	H40	1.091651
C21	H43	1.088958
C21	H44	1.090553
C21	H45	1.090434
C22	C25	1.384485
C23	C26	1.384373
C23	H46	1.082175
C24	H48	1.090297
C24	H49	1.089608
C24	H47	1.090346
C25	H50	1.081151
C25	C27	1.385329
C26	C27	1.385153
C26	H51	1.080931

Solvation input


CPCM Dielectric	-0.04182835Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2036.17457874	Eh
Nuclear Repulsion	2981.96609605	Eh
Electronic Energy	-5018.14067479	Eh
One Electron Energy	-8721.97946478	Eh
Two Electron Energy	3703.83878999	Eh
Potential Energy	-4066.15579922	Eh
Kinetic Energy	2029.98122049	Eh
Virial Ratio	2.00305094
Dispersion correction	-0.031506483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.95707	46.93743	-2.01964
y	-35.00789	31.39181	-3.61607
z	-16.84786	14.70297	-2.14489
μ [Debye]			11.85566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17457874	Eh
Final Single Point Energy	-2036.20608522
CPCM Dielectric	-0.04182835	Eh
Nuclear Repulsion	2981.96609605	Eh
Dispersion correction	-0.031506483	Eh

Report data

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