Spirodiclofen_CONF190_octanol

Title:	Spirodiclofen_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347067
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_CONF190_octanol
Cl	1.226030	1.711476	2.588178
Cl	5.829059	0.336132	0.212246
O	-2.056910	2.296160	-0.013563
O	-0.950252	-1.097539	-0.043807
O	-0.214711	3.545002	0.037738
O	-0.603812	-1.263943	-2.241981
C	-2.413286	0.905728	-0.068219
C	-3.233389	0.659480	-1.334238
C	-3.204814	0.550126	1.191048
C	-4.581125	1.372322	-1.280182
C	-4.552953	1.262337	1.232526
C	-5.364678	0.995321	-0.028919
C	-1.067520	0.245296	-0.093578
C	-0.084552	1.140275	-0.049257
C	-0.728640	2.460223	-0.001303
C	-0.403511	-3.262403	-0.869287
C	1.365712	0.940628	0.004081
C	-0.650789	-1.800140	-1.173270
C	-1.714156	-3.857344	-0.302087
C	0.002303	-3.960133	-2.165014
C	0.740795	-3.357902	0.149579
C	2.074531	1.187339	1.177825
C	2.080427	0.508829	-1.108877
C	-1.662494	-5.352634	-0.026256
C	3.444843	1.005829	1.256855
C	3.450743	0.316423	-1.058186
C	4.118960	0.568371	0.128200
H	-2.659732	0.973365	-2.209042
H	-3.397573	-0.417793	-1.427162
H	-3.364675	-0.531568	1.194813
H	-2.607409	0.787204	2.075180
H	-5.149317	1.115638	-2.176663
H	-4.432095	2.455325	-1.312718
H	-4.403199	2.338519	1.357337
H	-5.100434	0.925741	2.115319
H	-6.304983	1.549843	0.006114
H	-5.630748	-0.066233	-0.072503
H	-1.973123	-3.342483	0.625619
H	-2.526942	-3.655607	-1.006805
H	-0.797390	-3.948993	-2.906907
H	0.252900	-5.001365	-1.965792
H	0.884662	-3.499087	-2.610479
H	1.627377	-2.822785	-0.196886
H	1.029246	-4.400016	0.286195
H	0.466130	-2.960809	1.126819
H	1.557023	0.326913	-2.037181
H	-2.607922	-5.676788	0.410668
H	-1.510398	-5.939774	-0.931884
H	-0.875895	-5.616124	0.681710
H	3.974129	1.199393	2.179684
H	3.984609	-0.020334	-1.935993

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	1.727359
Cl2	C27	1.727842
O3	C7	1.436416
O3	C15	1.338420
O4	C13	1.348864
O4	C18	1.363456
O5	C15	1.200997
O6	C18	1.196602
C7	C8	1.528401
C7	C13	1.499300
C7	C9	1.529288
C8	H28	1.092194
C8	C10	1.525601
C8	H29	1.093667
C9	H30	1.093449
C9	C11	1.525268
C9	H31	1.093064
C10	H33	1.093693
C10	H32	1.091974
C10	C12	1.523727
C11	H34	1.093696
C11	H35	1.091950
C11	C12	1.523627
C12	H36	1.092198
C12	H37	1.095258
C13	C14	1.330104
C14	C17	1.464913
C14	C15	1.469494
C16	C18	1.513858
C16	C21	1.535137
C16	C20	1.526572
C16	C19	1.547081
C17	C23	1.391382
C17	C22	1.393185
C19	H39	1.094507
C19	H38	1.092147
C19	C24	1.521395
C20	H41	1.089336
C20	H40	1.090889
C20	H42	1.090669
C21	H43	1.091978
C21	H44	1.089894
C21	H45	1.090010
C22	C25	1.384538
C23	C26	1.384686
C23	H46	1.081108
C24	H49	1.090587
C24	H47	1.090785
C24	H48	1.089967
C25	C27	1.385520
C25	H50	1.081307
C26	C27	1.384740
C26	H51	1.081186

Solvation input


CPCM Dielectric	-0.02959944Eh
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	-2036.18668918	Eh
Nuclear Repulsion	2967.18193932	Eh
Electronic Energy	-5003.36862851	Eh
One Electron Energy	-8691.95337427	Eh
Two Electron Energy	3688.58474577	Eh
Potential Energy	-4066.14805860	Eh
Kinetic Energy	2029.96136941	Eh
Virial Ratio	2.00306672
Dispersion correction	-0.031401377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.65992	45.34660	-1.31331
y	-36.78170	33.26018	-3.52152
z	-12.04239	12.10284	0.06044
μ [Debye]			9.55445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18668918	Eh
Final Single Point Energy	-2036.21809056
CPCM Dielectric	-0.02959944	Eh
Nuclear Repulsion	2967.18193932	Eh
Dispersion correction	-0.031401377	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License