Spirodiclofen_CONF12_water

Title:	Spirodiclofen_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347031
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_CONF12_water
Cl	1.157529	0.047552	2.412632
Cl	5.651775	0.074110	-0.492636
O	-2.085695	2.507489	0.054711
O	-1.181429	-0.930778	0.233718
O	-0.188099	3.640721	-0.230467
O	-0.556188	-1.213334	-1.891862
C	-2.511383	1.138870	0.189520
C	-3.448652	0.791055	-0.966014
C	-3.193165	0.956314	1.544703
C	-4.767666	1.550797	-0.873262
C	-4.512605	1.716221	1.622626
C	-5.441082	1.335026	0.476155
C	-1.210591	0.406540	0.107514
C	-0.184486	1.240103	-0.044049
C	-0.756517	2.586758	-0.093288
C	-0.674520	-3.158538	-0.440124
C	1.246540	0.955963	-0.137536
C	-0.785566	-1.702062	-0.822755
C	0.633745	-3.337922	0.364434
C	-1.858058	-3.581225	0.436481
C	-0.662850	-4.006114	-1.709550
C	1.957813	0.398821	0.922712
C	1.941117	1.245578	-1.308601
C	1.924374	-3.043446	-0.386135
C	3.312295	0.123567	0.826833
C	3.293347	0.981715	-1.431623
C	3.964077	0.417901	-0.358060
H	-2.946164	0.985758	-1.916119
H	-3.645770	-0.283730	-0.922931
H	-3.380671	-0.112211	1.681147
H	-2.509840	1.263923	2.339748
H	-5.420623	1.217758	-1.682044
H	-4.596889	2.618564	-1.035921
H	-4.325710	2.793492	1.605849
H	-4.984725	1.501580	2.583012
H	-6.363843	1.915957	0.532103
H	-5.726718	0.282640	0.574865
H	0.583850	-2.726548	1.269128
H	0.644168	-4.377562	0.703785
H	-1.853784	-3.095934	1.411936
H	-1.801347	-4.656741	0.607196
H	-2.814021	-3.374536	-0.047322
H	0.140265	-3.739368	-2.395010
H	-1.607622	-3.919059	-2.248871
H	-0.532054	-5.054726	-1.438347
H	1.408906	1.677224	-2.145897
H	1.962794	-2.025145	-0.778908
H	2.777560	-3.160365	0.284039
H	2.074796	-3.728430	-1.221716
H	3.844547	-0.312839	1.660383
H	3.811249	1.211218	-2.352059

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	1.727341
Cl2	C27	1.727607
O3	C15	1.339739
O3	C7	1.439619
O4	C13	1.343576
O4	C18	1.366646
O5	C15	1.205303
O6	C18	1.197689
C7	C9	1.527964
C7	C8	1.527975
C7	C13	1.495022
C8	H29	1.093560
C8	H28	1.092293
C8	C10	1.524995
C9	C11	1.524616
C9	H31	1.092544
C9	H30	1.093399
C10	C12	1.523474
C10	H33	1.093503
C10	H32	1.091511
C11	C12	1.523737
C11	H34	1.093492
C11	H35	1.091471
C12	H36	1.091833
C12	H37	1.094919
C13	C14	1.330673
C14	C15	1.463941
C14	C17	1.461954
C16	C19	1.546302
C16	C21	1.526422
C16	C18	1.509987
C16	C20	1.532274
C17	C22	1.392998
C17	C23	1.392016
C19	H39	1.093672
C19	H38	1.093041
C19	C24	1.521773
C20	H40	1.089513
C20	H41	1.090456
C20	H42	1.091170
C21	H43	1.089037
C21	H45	1.090984
C21	H44	1.091348
C22	C25	1.385489
C23	H46	1.081957
C23	C26	1.383215
C24	H48	1.091206
C24	H47	1.092101
C24	H49	1.090883
C25	H50	1.080994
C25	C27	1.383988
C26	H51	1.080785
C26	C27	1.385750

Solvation input


CPCM Dielectric	-0.03616902Eh
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	-2036.17557327	Eh
Nuclear Repulsion	3035.03252297	Eh
Electronic Energy	-5071.20809624	Eh
One Electron Energy	-8827.74985735	Eh
Two Electron Energy	3756.54176111	Eh
Potential Energy	-4066.15558252	Eh
Kinetic Energy	2029.98000925	Eh
Virial Ratio	2.00305203
Dispersion correction	-0.034213053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.31688	40.70746	-1.60941
y	-24.00123	20.78885	-3.21238
z	-5.87666	6.42351	0.54686
μ [Debye]			9.23783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17557327	Eh
Final Single Point Energy	-2036.20978632
CPCM Dielectric	-0.03616902	Eh
Nuclear Repulsion	3035.03252297	Eh
Dispersion correction	-0.034213053	Eh

Report data

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