Spirodiclofen_CONF63_octanol

Title:	Spirodiclofen_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347053
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_CONF63_octanol
Cl	1.377532	1.497213	2.506699
Cl	5.791121	0.354224	-0.304322
O	-2.104426	2.240536	0.126028
O	-1.081002	-1.043219	-0.711643
O	-0.263010	3.457754	0.410620
O	0.398495	-1.686242	0.839971
C	-2.455654	0.893543	-0.212459
C	-3.233036	0.901098	-1.528938
C	-3.280453	0.290052	0.924728
C	-4.585738	1.588880	-1.380130
C	-4.635647	0.975881	1.063653
C	-5.404959	0.971657	-0.252330
C	-1.113014	0.241304	-0.336265
C	-0.127171	1.104378	-0.085162
C	-0.774068	2.393802	0.187666
C	-0.323005	-3.286603	-0.843664
C	1.322766	0.926357	-0.133632
C	-0.247673	-1.958584	-0.125343
C	-1.752652	-3.854615	-0.705844
C	-0.003514	-3.076093	-2.329497
C	0.706654	-4.235786	-0.237717
C	2.116470	1.106003	0.996525
C	1.949675	0.551591	-1.317920
C	-2.247268	-4.048480	0.719813
C	3.490285	0.939151	0.956232
C	3.320098	0.366195	-1.384585
C	4.077401	0.569536	-0.243043
H	-2.631278	1.382408	-2.304036
H	-3.383745	-0.136042	-1.841255
H	-3.429631	-0.771727	0.708190
H	-2.713655	0.349132	1.857278
H	-5.125387	1.511132	-2.326217
H	-4.442867	2.657252	-1.195461
H	-4.498805	2.004065	1.410375
H	-5.210016	0.465592	1.839588
H	-6.346967	1.511819	-0.134962
H	-5.667417	-0.058333	-0.516451
H	-2.451828	-3.213500	-1.248499
H	-1.760145	-4.815276	-1.227766
H	-0.746387	-2.459403	-2.835262
H	0.013296	-4.044560	-2.831251
H	0.976213	-2.615852	-2.470913
H	0.635266	-5.206807	-0.729518
H	0.562627	-4.395516	0.830125
H	1.722961	-3.867362	-0.384317
H	1.352085	0.409039	-2.209016
H	-2.277623	-3.112868	1.282752
H	-3.262761	-4.445934	0.712290
H	-1.630763	-4.751725	1.280088
H	4.088259	1.084093	1.845381
H	3.786136	0.074345	-2.315579

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	1.726181
Cl2	C27	1.728280
O3	C7	1.432594
O3	C15	1.340575
O4	C18	1.369700
O4	C13	1.338631
O5	C15	1.201200
O6	C18	1.193120
C7	C8	1.528887
C7	C13	1.497807
C7	C9	1.528950
C8	H28	1.092954
C8	C10	1.524792
C8	H29	1.093579
C9	H31	1.092886
C9	H30	1.093854
C9	C11	1.525193
C10	H33	1.093587
C10	H32	1.091946
C10	C12	1.524474
C11	H34	1.093665
C11	H35	1.091957
C11	C12	1.524359
C12	H36	1.092213
C12	H37	1.095228
C13	C14	1.334105
C14	C15	1.468171
C14	C17	1.461629
C16	C20	1.534304
C16	C18	1.511719
C16	C21	1.525883
C16	C19	1.544514
C17	C23	1.391403
C17	C22	1.392657
C19	H39	1.093311
C19	H38	1.092863
C19	C24	1.521423
C20	H41	1.090857
C20	H40	1.089938
C20	H42	1.091643
C21	H43	1.090801
C21	H44	1.089286
C21	H45	1.090921
C22	C25	1.384497
C23	C26	1.384513
C23	H46	1.082353
C24	H47	1.092333
C24	H49	1.090202
C24	H48	1.090528
C25	H50	1.081280
C25	C27	1.385489
C26	C27	1.384909
C26	H51	1.081257

Solvation input


CPCM Dielectric	-0.03341856Eh
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	-2036.18878982	Eh
Nuclear Repulsion	2997.41207335	Eh
Electronic Energy	-5033.60086317	Eh
One Electron Energy	-8752.91432334	Eh
Two Electron Energy	3719.31346018	Eh
Potential Energy	-4066.17084962	Eh
Kinetic Energy	2029.98205980	Eh
Virial Ratio	2.00305753
Dispersion correction	-0.031952928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.67987	47.74367	-1.93620
y	-32.91360	29.56497	-3.34863
z	-14.98462	12.87970	-2.10492
μ [Debye]			11.19340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18878982	Eh
Final Single Point Energy	-2036.22074274
CPCM Dielectric	-0.03341856	Eh
Nuclear Repulsion	2997.41207335	Eh
Dispersion correction	-0.031952928	Eh

Report data

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