Spirodiclofen_CONF127_gas

Title:	Spirodiclofen_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347116
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_CONF127_gas
Cl	1.397090	1.570480	2.461689
Cl	5.720732	0.156462	-0.369309
O	-2.104621	2.303829	0.076883
O	-1.106567	-1.117498	0.238658
O	-0.220341	3.488474	-0.148580
O	-0.768087	-1.451393	-1.945640
C	-2.487677	0.934682	0.180605
C	-3.425224	0.588560	-0.977894
C	-3.170655	0.708452	1.531349
C	-4.745962	1.343955	-0.874623
C	-4.494928	1.459481	1.624550
C	-5.421864	1.098503	0.469284
C	-1.170635	0.225176	0.089771
C	-0.168134	1.082326	-0.045992
C	-0.766600	2.435215	-0.050347
C	-0.770003	-3.371735	-0.471350
C	1.273297	0.838568	-0.130393
C	-0.850460	-1.903017	-0.844046
C	0.175978	-4.080803	-1.454046
C	-0.320384	-3.585947	0.975085
C	-2.189927	-3.936300	-0.651471
C	2.093954	1.051217	0.973814
C	1.866517	0.414503	-1.314343
C	1.638086	-3.665051	-1.366474
C	3.461730	0.843568	0.913188
C	3.231266	0.198497	-1.399982
C	4.018064	0.416884	-0.281157
H	-2.924998	0.794509	-1.926211
H	-3.622240	-0.488007	-0.953284
H	-3.346824	-0.364686	1.652966
H	-2.492564	1.009843	2.333582
H	-5.399635	1.033360	-1.692190
H	-4.568274	2.413656	-1.010807
H	-4.305739	2.535721	1.624499
H	-4.969889	1.229806	2.580447
H	-6.347418	1.673654	0.536091
H	-5.708329	0.043665	0.546210
H	0.095444	-5.154691	-1.261365
H	-0.186379	-3.927589	-2.472223
H	-1.057242	-3.227258	1.692419
H	0.624975	-3.092774	1.199069
H	-0.185021	-4.654201	1.152075
H	-2.534119	-3.833537	-1.680923
H	-2.909303	-3.441851	0.003033
H	-2.193908	-4.997795	-0.400647
H	1.243674	0.253799	-2.183251
H	2.223834	-4.189246	-2.121269
H	1.775216	-2.597156	-1.538921
H	2.077619	-3.903659	-0.398155
H	4.081584	1.014087	1.781510
H	3.677974	-0.128277	-2.328203

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	1.723086
Cl2	C27	1.724723
O3	C7	1.425501
O3	C15	1.350463
O4	C13	1.352422
O4	C18	1.361939
O5	C15	1.190547
O6	C18	1.193423
C7	C9	1.530408
C7	C13	1.498749
C7	C8	1.530005
C8	H29	1.094723
C8	H28	1.091763
C8	C10	1.525003
C9	C11	1.525264
C9	H31	1.092805
C9	H30	1.094281
C10	C12	1.524197
C10	H33	1.092877
C10	H32	1.091867
C11	C12	1.524518
C11	H34	1.092742
C11	H35	1.091823
C12	H36	1.091747
C12	H37	1.095748
C13	C14	1.325951
C14	C15	1.479354
C14	C17	1.464331
C16	C20	1.529777
C16	C19	1.537319
C16	C18	1.517402
C16	C21	1.538623
C17	C23	1.390496
C17	C22	1.392110
C19	C24	1.522589
C19	H39	1.091541
C19	H38	1.094005
C20	H42	1.091245
C20	H41	1.089538
C20	H40	1.089121
C21	H44	1.091035
C21	H45	1.090734
C21	H43	1.090321
C22	C25	1.384776
C23	C26	1.384389
C23	H46	1.081092
C24	H49	1.089846
C24	H48	1.090386
C24	H47	1.089769
C25	H50	1.080407
C25	C27	1.384928
C26	C27	1.385104
C26	H51	1.080705

Total SCF energy

	Value	Units
Total Energy	-2036.16060883	Eh
Nuclear Repulsion	2990.78606292	Eh
Electronic Energy	-5026.94667175	Eh
One Electron Energy	-8739.29687123	Eh
Two Electron Energy	3712.35019947	Eh
Potential Energy	-4066.18991997	Eh
Kinetic Energy	2030.02931114	Eh
Virial Ratio	2.00302030
Dispersion correction	-0.032189558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.33570	43.24682	-1.08888
y	-32.17584	29.85216	-2.32368
z	-7.57025	7.78203	0.21178
μ [Debye]			6.54482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.16060883	Eh
Final Single Point Energy	-2036.19279839
Nuclear Repulsion	2990.78606292	Eh
Dispersion correction	-0.032189558	Eh

Report data

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