Spirodiclofen_CONF59_octanol

Title:	Spirodiclofen_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347057
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_CONF59_octanol
Cl	1.630064	1.285732	2.278793
Cl	5.504875	-0.149589	-1.133547
O	-2.127402	2.322370	0.330563
O	-1.260017	-1.001010	-0.614007
O	-0.215238	3.459454	0.441853
O	-0.380863	-1.633195	1.338391
C	-2.569845	0.987500	0.038636
C	-3.489930	1.020924	-1.181752
C	-3.282300	0.416331	1.265861
C	-4.797850	1.746102	-0.886194
C	-4.594412	1.141373	1.547596
C	-5.504423	1.149703	0.325209
C	-1.275480	0.292113	-0.241101
C	-0.238227	1.114243	-0.111741
C	-0.792428	2.424003	0.251151
C	-0.645585	-3.296245	-0.410447
C	1.176926	0.830741	-0.345762
C	-0.730646	-1.932812	0.235313
C	0.578542	-3.295851	-1.356528
C	-0.493196	-4.352480	0.681734
C	-1.908687	-3.592066	-1.225376
C	2.122046	0.877363	0.675922
C	1.608610	0.471355	-1.619657
C	1.934669	-3.103479	-0.693680
C	3.456099	0.583271	0.445881
C	2.934768	0.172863	-1.877403
C	3.845947	0.231476	-0.836076
H	-2.964579	1.484299	-2.020597
H	-3.702798	-0.012193	-1.470744
H	-3.486960	-0.641082	1.074439
H	-2.614926	0.461491	2.129743
H	-5.439860	1.686839	-1.767498
H	-4.604420	2.809343	-0.717546
H	-4.392553	2.167905	1.866646
H	-5.091828	0.652393	2.387850
H	-6.416425	1.710545	0.541486
H	-5.816180	0.124957	0.096296
H	0.566895	-4.257579	-1.877159
H	0.434562	-2.535906	-2.129529
H	0.362308	-4.175636	1.331346
H	-0.360605	-5.332474	0.220994
H	-1.383231	-4.401988	1.311210
H	-2.811974	-3.503337	-0.618986
H	-1.861549	-4.617799	-1.593391
H	-2.014269	-2.940637	-2.092519
H	0.890590	0.435178	-2.428608
H	2.006044	-2.169654	-0.133786
H	2.174235	-3.917991	-0.009578
H	2.718524	-3.082433	-1.451560
H	4.173822	0.621994	1.253944
H	3.247269	-0.102362	-2.875032

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	1.725690
Cl2	C27	1.727930
O3	C15	1.341190
O3	C7	1.436264
O4	C18	1.367418
O4	C13	1.345907
O5	C15	1.200697
O6	C18	1.195366
C7	C8	1.528732
C7	C13	1.495726
C7	C9	1.529676
C8	H28	1.092873
C8	C10	1.524432
C8	H29	1.093691
C9	H31	1.092575
C9	H30	1.093915
C9	C11	1.525352
C10	H33	1.093773
C10	H32	1.091964
C10	C12	1.523954
C11	H35	1.092040
C11	H34	1.093759
C11	C12	1.523949
C12	H36	1.092276
C12	H37	1.095307
C13	C14	1.329859
C14	C17	1.462121
C14	C15	1.467754
C16	C18	1.511023
C16	C19	1.547112
C16	C20	1.526995
C16	C21	1.532007
C17	C23	1.392235
C17	C22	1.392574
C19	C24	1.521662
C19	H39	1.093516
C19	H38	1.093670
C20	H41	1.090986
C20	H40	1.088649
C20	H42	1.091262
C21	H44	1.090773
C21	H45	1.089699
C21	H43	1.091563
C22	C25	1.385318
C23	C26	1.383555
C23	H46	1.082249
C24	H47	1.091148
C24	H49	1.090529
C24	H48	1.090329
C25	H50	1.081477
C25	C27	1.385336
C26	C27	1.384935
C26	H51	1.081050

Solvation input


CPCM Dielectric	-0.03274233Eh
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	-2036.18835962	Eh
Nuclear Repulsion	3024.35501082	Eh
Electronic Energy	-5060.54337044	Eh
One Electron Energy	-8806.73124364	Eh
Two Electron Energy	3746.18787319	Eh
Potential Energy	-4066.16949659	Eh
Kinetic Energy	2029.98113697	Eh
Virial Ratio	2.00305777
Dispersion correction	-0.033872358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.79404	42.03963	-1.75441
y	-28.58091	25.43807	-3.14284
z	-9.52793	7.49137	-2.03655
μ [Debye]			10.51178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18835962	Eh
Final Single Point Energy	-2036.22223198
CPCM Dielectric	-0.03274233	Eh
Nuclear Repulsion	3024.35501082	Eh
Dispersion correction	-0.033872358	Eh

Report data

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