Spirodiclofen_CONF9_water

Title:	Spirodiclofen_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346996
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_CONF9_water
Cl	0.822754	-0.179278	-2.446832
Cl	5.742359	0.409253	-0.431027
O	-2.063789	2.478088	0.303628
O	-1.182300	-0.948958	0.022040
O	-0.171647	3.647211	0.247179
O	0.067750	-1.223378	1.853647
C	-2.480812	1.104510	0.242955
C	-3.368418	0.908564	-0.985805
C	-3.215119	0.746566	1.534310
C	-4.692154	1.652809	-0.851489
C	-4.542117	1.488947	1.654594
C	-5.420313	1.264787	0.429718
C	-1.172476	0.389473	0.117398
C	-0.148154	1.242155	0.083882
C	-0.732531	2.580829	0.218265
C	-0.660728	-3.191375	0.622952
C	1.288937	1.016717	-0.058009
C	-0.523236	-1.719685	0.939490
C	0.211912	-3.511951	-0.611392
C	-0.218399	-4.004811	1.836512
C	-2.121512	-3.527000	0.299916
C	1.840179	0.376668	-1.165972
C	2.161206	1.474466	0.927902
C	1.706478	-3.290397	-0.439313
C	3.206655	0.179750	-1.289620
C	3.528278	1.294148	0.828605
C	4.037249	0.644133	-0.284772
H	-2.824839	1.225102	-1.879137
H	-3.562729	-0.161970	-1.092126
H	-3.402213	-0.330880	1.524380
H	-2.568647	0.951073	2.390883
H	-5.309777	1.428760	-1.723115
H	-4.518738	2.732368	-0.867020
H	-4.361212	2.558832	1.790050
H	-5.053699	1.147652	2.556324
H	-6.345852	1.836230	0.523416
H	-5.707942	0.209643	0.377725
H	0.027467	-4.561077	-0.857203
H	-0.149947	-2.935250	-1.465418
H	-0.878178	-3.835467	2.688230
H	0.799765	-3.784462	2.152937
H	-0.265155	-5.065989	1.589885
H	-2.218163	-4.607443	0.189503
H	-2.460727	-3.071374	-0.629704
H	-2.794666	-3.215948	1.100608
H	1.758374	1.971727	1.800237
H	1.952840	-2.265695	-0.158074
H	2.133475	-3.950250	0.315507
H	2.223309	-3.496490	-1.376696
H	3.612162	-0.322331	-2.156981
H	4.183091	1.655108	1.609250

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	1.727667
Cl2	C27	1.727414
O3	C15	1.337943
O3	C7	1.436769
O4	C13	1.341860
O4	C18	1.367516
O5	C15	1.205238
O6	C18	1.196356
C7	C8	1.528427
C7	C13	1.496257
C7	C9	1.528047
C8	H29	1.093208
C8	H28	1.092573
C8	C10	1.524539
C9	H31	1.092459
C9	H30	1.093614
C9	C11	1.525294
C10	H33	1.093509
C10	H32	1.091507
C10	C12	1.523899
C11	H35	1.091474
C11	H34	1.093494
C11	C12	1.523744
C12	H36	1.091764
C12	H37	1.094880
C13	C14	1.333201
C14	C17	1.461570
C14	C15	1.466834
C16	C20	1.526454
C16	C18	1.511612
C16	C19	1.545275
C16	C21	1.533260
C17	C22	1.393238
C17	C23	1.393703
C19	C24	1.520666
C19	H39	1.092193
C19	H38	1.093210
C20	H41	1.088732
C20	H42	1.090463
C20	H40	1.090600
C21	H45	1.091328
C21	H43	1.090362
C21	H44	1.089429
C22	C25	1.386118
C23	C26	1.382483
C23	H46	1.081901
C24	H48	1.089718
C24	H47	1.090781
C24	H49	1.090080
C25	H50	1.081127
C25	C27	1.383928
C26	H51	1.080962
C26	C27	1.386066

Solvation input


CPCM Dielectric	-0.03618162Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2036.17559520	Eh
Nuclear Repulsion	3027.02972181	Eh
Electronic Energy	-5063.20531701	Eh
One Electron Energy	-8811.86124048	Eh
Two Electron Energy	3748.65592347	Eh
Potential Energy	-4066.15763802	Eh
Kinetic Energy	2029.98204282	Eh
Virial Ratio	2.00305104
Dispersion correction	-0.033627637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.73400	40.83816	-1.89584
y	-25.05535	21.86050	-3.19485
z	12.07703	-12.25021	-0.17319
μ [Debye]			9.45306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.1755952	Eh
Final Single Point Energy	-2036.20922284
CPCM Dielectric	-0.03618162	Eh
Nuclear Repulsion	3027.02972181	Eh
Dispersion correction	-0.033627637	Eh

Report data

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