Spirodiclofen_CONF93_octanol

Title:	Spirodiclofen_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347038
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_CONF93_octanol
Cl	1.441360	1.361024	2.476421
Cl	5.696019	0.272830	-0.590260
O	-2.114874	2.328144	0.278804
O	-1.236040	-0.961512	-0.694437
O	-0.222890	3.475523	0.515711
O	0.265745	-1.684126	0.796017
C	-2.525516	1.000265	-0.072321
C	-3.370430	1.061864	-1.344720
C	-3.304510	0.393498	1.095229
C	-4.697401	1.774362	-1.108519
C	-4.635246	1.104369	1.318213
C	-5.470369	1.143744	0.043939
C	-1.212344	0.311491	-0.282500
C	-0.188289	1.136333	-0.056594
C	-0.778805	2.435617	0.285355
C	-0.470816	-3.190798	-0.970946
C	1.252179	0.918256	-0.180543
C	-0.404169	-1.913832	-0.164115
C	0.302464	-4.304728	-0.251775
C	-1.927829	-3.599708	-1.213957
C	0.213398	-2.906188	-2.318317
C	2.101394	1.023066	0.918181
C	1.815537	0.590357	-1.409648
C	-0.309761	-4.826950	1.039185
C	3.467645	0.829805	0.806109
C	3.177639	0.383573	-1.550295
C	3.991071	0.513110	-0.436969
H	-2.797821	1.549433	-2.137729
H	-3.563021	0.037556	-1.675137
H	-3.489005	-0.660254	0.867637
H	-2.687771	0.421976	1.997067
H	-5.286495	1.733784	-2.027185
H	-4.520863	2.833963	-0.902741
H	-4.458754	2.122178	1.677620
H	-5.179692	0.589444	2.112702
H	-6.396164	1.695688	0.221147
H	-5.763098	0.124389	-0.230488
H	0.384256	-5.135034	-0.958580
H	1.326257	-3.970441	-0.067299
H	-1.947705	-4.583425	-1.685710
H	-2.442971	-2.910059	-1.881823
H	-2.503026	-3.664762	-0.289797
H	1.256576	-2.612199	-2.187845
H	-0.294065	-2.125936	-2.885849
H	0.198948	-3.813551	-2.923885
H	1.175462	0.504900	-2.278195
H	0.342254	-5.583741	1.477719
H	-0.446562	-4.047445	1.788607
H	-1.277460	-5.300398	0.870518
H	4.108619	0.917502	1.672487
H	3.592692	0.133507	-2.516789

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	1.725680
Cl2	C27	1.728606
O3	C15	1.340401
O3	C7	1.433589
O4	C13	1.338204
O4	C18	1.371191
O5	C15	1.201462
O6	C18	1.193065
C7	C8	1.528618
C7	C13	1.497667
C7	C9	1.529108
C8	H28	1.092917
C8	C10	1.524564
C8	H29	1.093377
C9	H31	1.092927
C9	H30	1.093723
C9	C11	1.525096
C10	C12	1.524243
C10	H33	1.093739
C10	H32	1.092074
C11	H35	1.092146
C11	C12	1.524059
C11	H34	1.093736
C12	H36	1.092310
C12	H37	1.095484
C13	C14	1.334199
C14	C17	1.462145
C14	C15	1.467575
C16	C18	1.511972
C16	C19	1.534930
C16	C21	1.537713
C16	C20	1.532693
C17	C23	1.391255
C17	C22	1.392604
C19	H38	1.093468
C19	H39	1.092672
C19	C24	1.521221
C20	H40	1.091167
C20	H41	1.089510
C20	H42	1.090484
C21	H44	1.090140
C21	H45	1.090976
C21	H43	1.091638
C22	C25	1.384396
C23	C26	1.384869
C23	H46	1.082300
C24	H48	1.089943
C24	H47	1.090948
C24	H49	1.090432
C25	H50	1.081272
C25	C27	1.385465
C26	H51	1.081163
C26	C27	1.384899

Solvation input


CPCM Dielectric	-0.03284646Eh
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	-2036.18773358	Eh
Nuclear Repulsion	2991.02263875	Eh
Electronic Energy	-5027.21037233	Eh
One Electron Energy	-8740.21420818	Eh
Two Electron Energy	3713.00383585	Eh
Potential Energy	-4066.17356474	Eh
Kinetic Energy	2029.98583115	Eh
Virial Ratio	2.00305515
Dispersion correction	-0.031566943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.94287	45.96266	-1.98021
y	-32.06775	28.85393	-3.21382
z	-13.68536	11.53499	-2.15037
μ [Debye]			11.04263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18773358	Eh
Final Single Point Energy	-2036.21930052
CPCM Dielectric	-0.03284646	Eh
Nuclear Repulsion	2991.02263875	Eh
Dispersion correction	-0.031566943	Eh

Report data

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