Spirodiclofen_CONF77_gas

Title:	Spirodiclofen_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347089
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_CONF77_gas
Cl	1.334064	1.340908	2.479216
Cl	5.756427	0.199648	-0.315077
O	-2.115006	2.255175	0.072561
O	-1.041721	-1.035050	-0.759235
O	-0.261070	3.465491	0.388921
O	0.030245	-1.625559	1.119309
C	-2.460568	0.909694	-0.241979
C	-3.289099	0.892401	-1.526954
C	-3.244733	0.309729	0.928452
C	-4.636713	1.580961	-1.336287
C	-4.591575	1.000702	1.113725
C	-5.411570	0.974322	-0.171425
C	-1.119249	0.259840	-0.395255
C	-0.136986	1.119078	-0.146451
C	-0.774865	2.419036	0.147147
C	-0.191556	-3.256276	-0.666175
C	1.306683	0.897647	-0.179009
C	-0.357586	-1.924340	0.036177
C	-1.547824	-3.775617	-1.180488
C	0.749931	-3.043606	-1.861625
C	0.444203	-4.247174	0.306422
C	2.083045	0.991990	0.973422
C	1.942230	0.567119	-1.370723
C	-2.623840	-3.957939	-0.119660
C	3.451247	0.780851	0.939659
C	3.307256	0.344490	-1.428330
C	4.051864	0.460155	-0.266431
H	-2.721897	1.366282	-2.331832
H	-3.446379	-0.150130	-1.820268
H	-3.408158	-0.753354	0.725290
H	-2.641881	0.369950	1.837357
H	-5.214077	1.499649	-2.259525
H	-4.480063	2.648267	-1.161884
H	-4.432242	2.034145	1.431166
H	-5.136921	0.510125	1.922591
H	-6.352455	1.509191	-0.027297
H	-5.678806	-0.060799	-0.411884
H	-1.918872	-3.113353	-1.965625
H	-1.355659	-4.735664	-1.667905
H	0.319271	-2.380098	-2.611351
H	0.945179	-4.003228	-2.342182
H	1.709509	-2.629145	-1.548990
H	1.437552	-3.922896	0.613958
H	0.544787	-5.219336	-0.178058
H	-0.145981	-4.382253	1.211312
H	1.353507	0.497143	-2.276099
H	-3.541945	-4.332165	-0.572054
H	-2.329074	-4.671094	0.649288
H	-2.874043	-3.020283	0.379961
H	4.037964	0.860664	1.843385
H	3.786368	0.097665	-2.365020

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	1.717595
Cl2	C27	1.725041
O3	C7	1.424313
O3	C15	1.352180
O4	C18	1.375339
O4	C13	1.347306
O5	C15	1.190591
O6	C18	1.188637
C7	C8	1.529027
C7	C13	1.498313
C7	C9	1.531268
C8	H28	1.092753
C8	C10	1.525297
C8	H29	1.094368
C9	H31	1.092321
C9	H30	1.094590
C9	C11	1.525042
C10	C12	1.524899
C10	H33	1.092748
C10	H32	1.091938
C11	C12	1.524696
C11	H34	1.092776
C11	H35	1.091940
C12	H36	1.091844
C12	H37	1.095770
C13	C14	1.328546
C14	C15	1.477491
C14	C17	1.460915
C16	C20	1.536466
C16	C18	1.514899
C16	C21	1.527093
C16	C19	1.540680
C17	C23	1.390450
C17	C22	1.392744
C19	H38	1.092113
C19	H39	1.093706
C19	C24	1.521975
C20	H41	1.090840
C20	H40	1.089862
C20	H42	1.091013
C21	H44	1.090842
C21	H43	1.089255
C21	H45	1.088756
C22	C25	1.384809
C23	C26	1.384261
C23	H46	1.082219
C24	H49	1.091523
C24	H48	1.089384
C24	H47	1.089781
C25	H50	1.080429
C25	C27	1.385005
C26	C27	1.384857
C26	H51	1.080675

Total SCF energy

	Value	Units
Total Energy	-2036.16020357	Eh
Nuclear Repulsion	3009.66361516	Eh
Electronic Energy	-5045.82381873	Eh
One Electron Energy	-8777.26019745	Eh
Two Electron Energy	3731.43637872	Eh
Potential Energy	-4066.19918246	Eh
Kinetic Energy	2030.03897889	Eh
Virial Ratio	2.00301532
Dispersion correction	-0.032652297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.47352	47.29855	-1.17496
y	-31.58607	29.34387	-2.24220
z	-14.99108	13.69240	-1.29867
μ [Debye]			7.23164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.16020357	Eh
Final Single Point Energy	-2036.19285587
Nuclear Repulsion	3009.66361516	Eh
Dispersion correction	-0.032652297	Eh

Report data

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