Spirodiclofen_CONF117_octanol

Title:	Spirodiclofen_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347081
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_CONF117_octanol
Cl	1.416407	1.654239	2.480341
Cl	5.746043	0.219614	-0.324441
O	-2.099267	2.325341	0.135185
O	-1.127358	-1.005540	-0.587846
O	-0.234615	3.524109	0.332145
O	0.274379	-1.603204	1.050029
C	-2.478293	0.969080	-0.134967
C	-3.290961	0.931997	-1.428830
C	-3.279275	0.426202	1.049113
C	-4.631388	1.642132	-1.272297
C	-4.623896	1.131578	1.193225
C	-5.427034	1.077973	-0.100951
C	-1.148115	0.292994	-0.261199
C	-0.145093	1.149564	-0.061836
C	-0.765808	2.459542	0.166355
C	-0.337707	-3.246609	-0.637103
C	1.298961	0.932758	-0.121823
C	-0.318545	-1.903126	0.058781
C	-1.780370	-3.800598	-0.540497
C	0.090415	-3.051134	-2.098101
C	0.656295	-4.165588	0.067558
C	2.116366	1.154710	0.983910
C	1.895571	0.468881	-1.290622
C	-1.957496	-5.204507	-1.099099
C	3.484296	0.946470	0.932546
C	3.258626	0.238669	-1.366389
C	4.040518	0.489119	-0.250898
H	-2.705033	1.372843	-2.239243
H	-3.462662	-0.115280	-1.692577
H	-3.444335	-0.642299	0.883650
H	-2.687255	0.519661	1.962966
H	-5.196124	1.535745	-2.200847
H	-4.471669	2.714927	-1.131663
H	-4.468764	2.172561	1.490731
H	-5.181867	0.661458	2.005755
H	-6.363066	1.628314	0.017032
H	-5.701325	0.039514	-0.315731
H	-2.089764	-3.796710	0.509326
H	-2.462148	-3.128161	-1.066118
H	0.191126	-4.020033	-2.586866
H	1.062559	-2.558543	-2.163398
H	-0.627909	-2.466041	-2.672411
H	0.717319	-5.119860	-0.454300
H	0.368203	-4.370262	1.099551
H	1.660357	-3.739725	0.073590
H	1.279732	0.291183	-2.162829
H	-1.386911	-5.948917	-0.543950
H	-3.007565	-5.492990	-1.035657
H	-1.669443	-5.272838	-2.148739
H	4.100854	1.125863	1.802560
H	3.699693	-0.122431	-2.285105

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	1.725914
Cl2	C27	1.728253
O3	C7	1.433906
O3	C15	1.340557
O4	C18	1.370389
O4	C13	1.339149
O5	C15	1.201231
O6	C18	1.193350
C7	C8	1.528361
C7	C9	1.529161
C7	C13	1.497465
C8	H28	1.092898
C8	C10	1.524972
C8	H29	1.093541
C9	H31	1.092863
C9	H30	1.093763
C9	C11	1.525231
C10	C12	1.524264
C10	H33	1.093699
C10	H32	1.091994
C11	C12	1.524072
C11	H34	1.093719
C11	H35	1.092039
C12	H36	1.092223
C12	H37	1.095337
C13	C14	1.333983
C14	C15	1.467447
C14	C17	1.461470
C16	C20	1.534931
C16	C18	1.513132
C16	C21	1.526142
C16	C19	1.548390
C17	C23	1.391839
C17	C22	1.392860
C19	H38	1.094472
C19	C24	1.521305
C19	H39	1.092369
C20	H40	1.089862
C20	H42	1.090025
C20	H41	1.091775
C21	H43	1.089355
C21	H44	1.090824
C21	H45	1.090659
C22	C25	1.384642
C23	C26	1.384434
C23	H46	1.082395
C24	H49	1.090591
C24	H47	1.089910
C24	H48	1.090822
C25	H50	1.081319
C25	C27	1.385313
C26	C27	1.385063
C26	H51	1.081190

Solvation input


CPCM Dielectric	-0.03334692Eh
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	-2036.18737484	Eh
Nuclear Repulsion	2982.08804107	Eh
Electronic Energy	-5018.27541591	Eh
One Electron Energy	-8722.22411540	Eh
Two Electron Energy	3703.94869949	Eh
Potential Energy	-4066.16582177	Eh
Kinetic Energy	2029.97844693	Eh
Virial Ratio	2.00305862
Dispersion correction	-0.031489808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.94378	47.02086	-1.92292
y	-34.97821	31.58250	-3.39571
z	-16.89832	14.92049	-1.97783
μ [Debye]			11.12026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18737484	Eh
Final Single Point Energy	-2036.21886464
CPCM Dielectric	-0.03334692	Eh
Nuclear Repulsion	2982.08804107	Eh
Dispersion correction	-0.031489808	Eh

Report data

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