Spirodiclofen_CONF138_octanol

Title:	Spirodiclofen_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347075
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_CONF138_octanol
Cl	1.414909	1.771873	2.401332
Cl	5.724117	0.125146	-0.328223
O	-2.092907	2.308259	0.067603
O	-1.079158	-1.109428	0.245719
O	-0.221451	3.492560	-0.166014
O	-0.902108	-1.481407	-1.946589
C	-2.487164	0.930632	0.175852
C	-3.434966	0.597884	-0.976122
C	-3.154102	0.712820	1.534588
C	-4.756081	1.350889	-0.854776
C	-4.476685	1.464274	1.642642
C	-5.416262	1.108608	0.496854
C	-1.167790	0.226114	0.079907
C	-0.163913	1.087321	-0.057805
C	-0.766022	2.427049	-0.063066
C	-0.723337	-3.366873	-0.425163
C	1.278740	0.845037	-0.131702
C	-0.884659	-1.918971	-0.832976
C	-0.057842	-4.147118	-1.568536
C	0.082341	-3.497831	0.869479
C	-2.143300	-3.915697	-0.206443
C	2.106046	1.139453	0.950007
C	1.867445	0.325689	-1.280088
C	1.398006	-3.800339	-1.844566
C	3.473044	0.924263	0.903968
C	3.230686	0.094278	-1.352324
C	4.019789	0.399199	-0.255825
H	-2.945674	0.816108	-1.927995
H	-3.629297	-0.478318	-0.954490
H	-3.332000	-0.359488	1.655182
H	-2.465535	1.012593	2.328830
H	-5.416829	1.031176	-1.663311
H	-4.590466	2.422062	-1.000656
H	-4.293352	2.542394	1.650955
H	-4.939158	1.225500	2.602579
H	-6.337479	1.690361	0.573820
H	-5.705557	0.055230	0.576709
H	-0.124912	-5.207287	-1.309183
H	-0.646105	-4.025953	-2.480765
H	-0.462466	-3.119481	1.734081
H	1.039259	-2.976816	0.822380
H	0.290208	-4.552920	1.054951
H	-2.080447	-4.963624	0.090401
H	-2.741010	-3.862026	-1.117787
H	-2.673335	-3.379637	0.582156
H	1.248874	0.107404	-2.139467
H	2.046062	-4.056140	-1.005812
H	1.758464	-4.359518	-2.709041
H	1.544733	-2.741735	-2.064240
H	4.096752	1.158055	1.755736
H	3.665369	-0.311620	-2.255322

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	1.727417
Cl2	C27	1.727739
O3	C15	1.338585
O3	C7	1.437015
O4	C13	1.348711
O4	C18	1.362634
O5	C15	1.201029
O6	C18	1.196621
C7	C9	1.529187
C7	C13	1.498766
C7	C8	1.528429
C8	H29	1.093820
C8	H28	1.092287
C8	C10	1.525479
C9	C11	1.524987
C9	H31	1.093073
C9	H30	1.093634
C10	C12	1.523628
C10	H33	1.093673
C10	H32	1.092032
C11	C12	1.523855
C11	H34	1.093628
C11	H35	1.091958
C12	H36	1.092246
C12	H37	1.095296
C13	C14	1.329816
C14	C15	1.468821
C14	C17	1.464722
C16	C20	1.530479
C16	C19	1.535893
C16	C21	1.537967
C16	C18	1.512864
C17	C22	1.393273
C17	C23	1.391074
C19	C24	1.521822
C19	H39	1.092198
C19	H38	1.093490
C20	H41	1.090581
C20	H42	1.091248
C20	H40	1.089725
C21	H44	1.091185
C21	H45	1.090956
C21	H43	1.090971
C22	C25	1.384597
C23	C26	1.384628
C23	H46	1.081115
C24	H47	1.090376
C24	H49	1.091067
C24	H48	1.090838
C25	H50	1.081286
C25	C27	1.385548
C26	H51	1.081253
C26	C27	1.384908

Solvation input


CPCM Dielectric	-0.02941673Eh
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	-2036.18726093	Eh
Nuclear Repulsion	2986.30564734	Eh
Electronic Energy	-5022.49290827	Eh
One Electron Energy	-8730.29092841	Eh
Two Electron Energy	3707.79802014	Eh
Potential Energy	-4066.15725498	Eh
Kinetic Energy	2029.96999405	Eh
Virial Ratio	2.00306274
Dispersion correction	-0.032058533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.12609	42.69404	-1.43205
y	-32.91960	29.45943	-3.46017
z	-7.74022	8.16546	0.42524
μ [Debye]			9.57971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18726093	Eh
Final Single Point Energy	-2036.21931946
CPCM Dielectric	-0.02941673	Eh
Nuclear Repulsion	2986.30564734	Eh
Dispersion correction	-0.032058533	Eh

Report data

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