Spirodiclofen_CONF77_octanol

Title:	Spirodiclofen_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347046
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_CONF77_octanol
Cl	1.366327	1.541349	2.476094
Cl	5.778385	0.256617	-0.274889
O	-2.099905	2.257984	0.073202
O	-1.047129	-1.042080	-0.704734
O	-0.256670	3.480742	0.322689
O	0.117707	-1.656101	1.102238
C	-2.454333	0.898363	-0.216094
C	-3.266544	0.860155	-1.509496
C	-3.244506	0.327236	0.962533
C	-4.620790	1.541714	-1.346519
C	-4.601269	1.006948	1.114796
C	-5.404791	0.953336	-0.179144
C	-1.112163	0.249213	-0.348120
C	-0.126571	1.115569	-0.116157
C	-0.769483	2.411882	0.129382
C	-0.210057	-3.265799	-0.692529
C	1.320197	0.911486	-0.150525
C	-0.332426	-1.945867	0.035161
C	-1.584495	-3.744775	-1.197109
C	0.716908	-3.041900	-1.897530
C	0.420750	-4.291963	0.244078
C	2.108434	1.097106	0.982802
C	1.949470	0.504386	-1.323099
C	-2.640083	-3.950263	-0.121638
C	3.479091	0.903646	0.956843
C	3.317016	0.294752	-1.375694
C	4.068552	0.503336	-0.231352
H	-2.689765	1.319663	-2.316069
H	-3.417167	-0.188040	-1.782642
H	-3.390998	-0.742210	0.785381
H	-2.653548	0.421079	1.877026
H	-5.184008	1.430388	-2.275508
H	-4.482562	2.616501	-1.198500
H	-4.464240	2.047139	1.423749
H	-5.150315	0.518093	1.922424
H	-6.349180	1.487817	-0.054475
H	-5.662896	-0.087303	-0.403585
H	-1.961721	-3.051609	-1.952262
H	-1.412808	-4.689198	-1.720565
H	0.295498	-2.345314	-2.622723
H	0.873193	-3.993362	-2.408283
H	1.695463	-2.669200	-1.590086
H	1.435282	-4.009523	0.526459
H	0.477915	-5.256067	-0.263126
H	-0.151543	-4.434193	1.160556
H	1.356997	0.357789	-2.216676
H	-3.578241	-4.273864	-0.573921
H	-2.350495	-4.713614	0.600572
H	-2.854944	-3.033815	0.432645
H	4.072994	1.053810	1.847758
H	3.784327	-0.019111	-2.298743

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	1.725687
Cl2	C27	1.728090
O3	C7	1.434532
O3	C15	1.340471
O4	C18	1.369334
O4	C13	1.341209
O5	C15	1.201169
O6	C18	1.193833
C7	C8	1.527755
C7	C13	1.496745
C7	C9	1.529615
C8	H28	1.092878
C8	C10	1.524817
C8	H29	1.093622
C9	H31	1.092856
C9	H30	1.093873
C9	C11	1.525122
C10	C12	1.524339
C10	H33	1.093702
C10	H32	1.092075
C11	C12	1.524074
C11	H34	1.093721
C11	H35	1.092105
C12	H36	1.092283
C12	H37	1.095409
C13	C14	1.332581
C14	C15	1.467669
C14	C17	1.461495
C16	C20	1.536692
C16	C18	1.512193
C16	C21	1.525832
C16	C19	1.540487
C17	C23	1.391634
C17	C22	1.392911
C19	H38	1.092261
C19	H39	1.093351
C19	C24	1.520898
C20	H41	1.091134
C20	H40	1.090286
C20	H42	1.091328
C21	H44	1.090880
C21	H43	1.090315
C21	H45	1.089808
C22	C25	1.384486
C23	C26	1.384520
C23	H46	1.082125
C24	H49	1.092370
C24	H48	1.090024
C24	H47	1.090604
C25	H50	1.081203
C25	C27	1.385467
C26	C27	1.384858
C26	H51	1.081161

Solvation input


CPCM Dielectric	-0.03340221Eh
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	-2036.18881750	Eh
Nuclear Repulsion	3003.80441398	Eh
Electronic Energy	-5039.99323148	Eh
One Electron Energy	-8765.59987858	Eh
Two Electron Energy	3725.60664710	Eh
Potential Energy	-4066.17307873	Eh
Kinetic Energy	2029.98426123	Eh
Virial Ratio	2.00305646
Dispersion correction	-0.032501606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.94698	47.27339	-1.67359
y	-32.62189	29.28985	-3.33203
z	-15.33523	13.21266	-2.12256
μ [Debye]			10.90565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.1888175	Eh
Final Single Point Energy	-2036.2213191
CPCM Dielectric	-0.03340221	Eh
Nuclear Repulsion	3003.80441398	Eh
Dispersion correction	-0.032501606	Eh

Report data

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