Spirodiclofen_CONF49_gas

Title:	Spirodiclofen_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347100
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_CONF49_gas
Cl	1.139554	-0.348293	2.187296
Cl	5.779860	0.552712	-0.312450
O	-2.087529	2.511819	0.068919
O	-1.182649	-0.912630	-0.021816
O	-0.206257	3.704816	-0.085140
O	0.223967	-1.105338	-1.756213
C	-2.470901	1.141281	0.080890
C	-3.364878	0.864545	-1.130084
C	-3.205928	0.838792	1.388326
C	-4.687109	1.619472	-1.036099
C	-4.529154	1.593023	1.475439
C	-5.413254	1.305045	0.266981
C	-1.153823	0.429932	-0.015100
C	-0.141053	1.295691	-0.053254
C	-0.748705	2.643987	-0.027906
C	-0.618935	-3.126896	-0.704056
C	1.305636	1.100998	-0.098209
C	-0.439991	-1.634666	-0.923318
C	0.089272	-3.485997	0.623440
C	-2.114788	-3.464914	-0.639222
C	0.023163	-3.856564	-1.882915
C	1.990974	0.358993	0.859289
C	2.056512	1.696509	-1.109004
C	0.062007	-4.965553	0.982536
C	3.364291	0.181777	0.804333
C	3.426067	1.535164	-1.187882
C	4.070891	0.770699	-0.228825
H	-2.829471	1.126656	-2.046016
H	-3.562225	-0.210989	-1.173978
H	-3.392683	-0.238102	1.437151
H	-2.557540	1.085503	2.232497
H	-5.311300	1.356321	-1.892590
H	-4.501659	2.693997	-1.107619
H	-4.335072	2.666223	1.545002
H	-5.041682	1.311735	2.397745
H	-6.337525	1.882959	0.331183
H	-5.708404	0.249627	0.274171
H	1.130208	-3.155217	0.565888
H	-0.364755	-2.918104	1.437560
H	-2.250452	-4.545822	-0.622877
H	-2.646624	-3.092061	-1.516384
H	-2.595361	-3.056977	0.249224
H	-0.418519	-3.550111	-2.830935
H	-0.127599	-4.931165	-1.787018
H	1.095081	-3.670420	-1.942425
H	1.550895	2.289651	-1.857386
H	0.569440	-5.121379	1.934369
H	-0.953560	-5.345147	1.096060
H	0.571517	-5.583566	0.244007
H	3.872211	-0.397653	1.561763
H	3.987947	1.998708	-1.985985

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	1.728807
Cl2	C27	1.724844
O3	C7	1.423198
O3	C15	1.348812
O4	C13	1.342888
O4	C18	1.373165
O5	C15	1.192847
O6	C18	1.189429
C7	C13	1.499975
C7	C9	1.530083
C7	C8	1.530436
C8	H29	1.094370
C8	H28	1.092838
C8	C10	1.525465
C9	H31	1.092656
C9	H30	1.094058
C9	C11	1.525575
C10	H33	1.092754
C10	H32	1.091989
C10	C12	1.524522
C11	H35	1.091996
C11	H34	1.092824
C11	C12	1.524774
C12	H36	1.091963
C12	H37	1.095934
C13	C14	1.332928
C14	C17	1.460423
C14	C15	1.479116
C16	C21	1.527879
C16	C18	1.518831
C16	C19	1.546854
C16	C20	1.534938
C17	C22	1.391784
C17	C23	1.392894
C19	H38	1.093744
C19	H39	1.091528
C19	C24	1.522754
C20	H40	1.089511
C20	H41	1.091459
C20	H42	1.089357
C21	H45	1.089587
C21	H43	1.089834
C21	H44	1.089354
C22	C25	1.385794
C23	H46	1.080528
C23	C26	1.381280
C24	H49	1.089480
C24	H47	1.089842
C24	H48	1.090117
C25	H50	1.080473
C25	C27	1.383303
C26	H51	1.080533
C26	C27	1.385639

Total SCF energy

	Value	Units
Total Energy	-2036.16059749	Eh
Nuclear Repulsion	3001.61959169	Eh
Electronic Energy	-5037.78018918	Eh
One Electron Energy	-8761.13859232	Eh
Two Electron Energy	3723.35840314	Eh
Potential Energy	-4066.18139089	Eh
Kinetic Energy	2030.02079340	Eh
Virial Ratio	2.00302450
Dispersion correction	-0.032021896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.13876	45.77771	-1.36105
y	-27.90819	25.86028	-2.04791
z	-5.95970	5.96314	0.00345
μ [Debye]			6.25014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.16059749	Eh
Final Single Point Energy	-2036.19261939
Nuclear Repulsion	3001.61959169	Eh
Dispersion correction	-0.032021896	Eh

Report data

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