Spirodiclofen_CONF58_octanol

Title:	Spirodiclofen_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347058
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_CONF58_octanol
Cl	1.590411	1.331088	2.323151
Cl	5.557720	-0.029833	-1.010819
O	-2.126602	2.323186	0.268790
O	-1.274790	-1.031811	-0.543941
O	-0.213514	3.459640	0.360906
O	-0.234471	-1.655506	1.332816
C	-2.565027	0.975825	0.037560
C	-3.486796	0.947860	-1.180668
C	-3.274249	0.460844	1.291369
C	-4.794334	1.686527	-0.919649
C	-4.583665	1.202229	1.541923
C	-5.497810	1.154099	0.323452
C	-1.269669	0.268592	-0.205738
C	-0.232132	1.093579	-0.091319
C	-0.790656	2.417436	0.209207
C	-0.672535	-3.326388	-0.380019
C	1.189486	0.822125	-0.299731
C	-0.679220	-1.959202	0.266563
C	0.407139	-3.326031	-1.487097
C	-0.370420	-4.378911	0.682838
C	-2.036721	-3.624574	-1.013103
C	2.117082	0.907308	0.735572
C	1.650329	0.460477	-1.562333
C	1.843346	-3.173581	-1.008519
C	3.462015	0.648933	0.529718
C	2.989105	0.199131	-1.796665
C	3.882105	0.296701	-0.742731
H	-2.963853	1.367728	-2.043560
H	-3.701089	-0.098425	-1.415589
H	-3.480351	-0.604283	1.149798
H	-2.603620	0.544791	2.150062
H	-5.438757	1.580283	-1.794809
H	-4.601635	2.757394	-0.808145
H	-4.377069	2.242291	1.809097
H	-5.080168	0.756779	2.406601
H	-6.406750	1.728849	0.514798
H	-5.814738	0.120535	0.147026
H	0.305367	-4.273846	-2.023221
H	0.173339	-2.545205	-2.215716
H	0.565354	-4.198529	1.209863
H	-0.299001	-5.359643	0.210039
H	-1.166341	-4.429595	1.427634
H	-2.848363	-3.531161	-0.289227
H	-2.040172	-4.652538	-1.377876
H	-2.259203	-2.977768	-1.861369
H	0.946189	0.394554	-2.381544
H	2.171415	-4.033856	-0.424853
H	2.514600	-3.092558	-1.864190
H	1.994769	-2.282325	-0.397220
H	4.166164	0.719595	1.347384
H	3.325129	-0.076563	-2.786501

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	1.725508
Cl2	C27	1.728057
O3	C15	1.340591
O3	C7	1.435641
O4	C18	1.368092
O4	C13	1.343672
O5	C15	1.200956
O6	C18	1.194541
C7	C8	1.527913
C7	C13	1.495769
C7	C9	1.529784
C8	H28	1.092859
C8	C10	1.524275
C8	H29	1.093536
C9	H31	1.092769
C9	H30	1.094082
C9	C11	1.525451
C10	H33	1.093765
C10	H32	1.092004
C10	C12	1.524355
C11	H35	1.092066
C11	H34	1.093523
C11	C12	1.524024
C12	H36	1.092302
C12	H37	1.095365
C13	C14	1.330480
C14	C17	1.462231
C14	C15	1.467945
C16	C18	1.512386
C16	C20	1.526022
C16	C19	1.546389
C16	C21	1.533204
C17	C23	1.391880
C17	C22	1.392675
C19	C24	1.521502
C19	H39	1.093269
C19	H38	1.093682
C20	H41	1.091089
C20	H40	1.089021
C20	H42	1.091229
C21	H44	1.090771
C21	H45	1.089684
C21	H43	1.091552
C22	C25	1.384911
C23	C26	1.384028
C23	H46	1.082250
C24	H49	1.091308
C24	H48	1.090559
C24	H47	1.090123
C25	H50	1.081386
C25	C27	1.385521
C26	H51	1.081062
C26	C27	1.384827

Solvation input


CPCM Dielectric	-0.03290196Eh
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	-2036.18830589	Eh
Nuclear Repulsion	3017.44155785	Eh
Electronic Energy	-5053.62986374	Eh
One Electron Energy	-8792.91741029	Eh
Two Electron Energy	3739.28754655	Eh
Potential Energy	-4066.16979253	Eh
Kinetic Energy	2029.98148663	Eh
Virial Ratio	2.00305757
Dispersion correction	-0.033493462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.38092	42.52817	-1.85275
y	-29.33087	26.12813	-3.20274
z	-10.42540	8.48460	-1.94080
μ [Debye]			10.62001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18830589	Eh
Final Single Point Energy	-2036.22179935
CPCM Dielectric	-0.03290196	Eh
Nuclear Repulsion	3017.44155785	Eh
Dispersion correction	-0.033493462	Eh

Report data

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