Spirodiclofen_CONF192_gas

Title:	Spirodiclofen_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347106
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_CONF192_gas
Cl	1.230370	1.621236	2.621016
Cl	5.837066	0.333687	0.209368
O	-2.064843	2.280681	-0.037678
O	-0.932472	-1.104473	-0.016816
O	-0.223766	3.549240	0.016708
O	-0.465389	-1.255305	-2.198625
C	-2.396762	0.894694	-0.066099
C	-3.208237	0.600580	-1.328967
C	-3.193363	0.548845	1.194550
C	-4.565163	1.297126	-1.300772
C	-4.551358	1.243417	1.212641
C	-5.351157	0.931648	-0.046950
C	-1.046726	0.242105	-0.072730
C	-0.074346	1.143431	-0.036329
C	-0.727730	2.470965	-0.012244
C	-0.434848	-3.276124	-0.847669
C	1.375493	0.944220	0.015023
C	-0.594556	-1.796505	-1.143084
C	-1.806812	-3.811720	-0.374499
C	0.015460	-3.974363	-2.129323
C	0.633529	-3.447063	0.241821
C	2.080029	1.150117	1.198148
C	2.091331	0.551022	-1.110828
C	-1.850112	-5.309072	-0.102336
C	3.450443	0.965841	1.269651
C	3.461425	0.358018	-1.064404
C	4.130261	0.568671	0.130056
H	-2.632676	0.892721	-2.209321
H	-3.360775	-0.481243	-1.396759
H	-3.336180	-0.535833	1.223989
H	-2.606061	0.815051	2.076995
H	-5.126118	1.021457	-2.196149
H	-4.422709	2.379664	-1.346916
H	-4.409098	2.323181	1.303574
H	-5.101822	0.928670	2.101613
H	-6.303559	1.465473	-0.030049
H	-5.596100	-0.136380	-0.068620
H	-2.104260	-3.282582	0.533406
H	-2.558956	-3.571497	-1.133268
H	0.943256	-3.549310	-2.510952
H	-0.732290	-3.899566	-2.918925
H	0.197438	-5.031029	-1.937659
H	0.318891	-3.036750	1.200432
H	1.569427	-2.962034	-0.040625
H	0.852536	-4.504575	0.386516
H	1.562184	0.398575	-2.041075
H	-1.654546	-5.899895	-0.996528
H	-1.134008	-5.609263	0.662453
H	-2.839452	-5.590641	0.257915
H	3.977708	1.129755	2.198476
H	4.002512	0.054663	-1.949378

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	1.722912
Cl2	C27	1.724729
O3	C7	1.425461
O3	C15	1.350824
O4	C18	1.364396
O4	C13	1.352573
O5	C15	1.190586
O6	C18	1.193209
C7	C8	1.529650
C7	C9	1.530823
C7	C13	1.499504
C8	H28	1.091623
C8	C10	1.525523
C8	H29	1.094625
C9	H30	1.094436
C9	C11	1.525421
C9	H31	1.092931
C10	H33	1.092845
C10	H32	1.091954
C10	C12	1.524280
C11	H34	1.092885
C11	H35	1.091947
C11	C12	1.524286
C12	H36	1.091936
C12	H37	1.095970
C13	C14	1.326362
C14	C15	1.479810
C14	C17	1.464362
C16	C18	1.517250
C16	C21	1.535460
C16	C20	1.527400
C16	C19	1.546945
C17	C23	1.390888
C17	C22	1.392318
C19	H39	1.095061
C19	C24	1.522501
C19	H38	1.092133
C20	H42	1.089217
C20	H41	1.090044
C20	H40	1.089549
C21	H44	1.091299
C21	H45	1.089602
C21	H43	1.089169
C22	C25	1.384596
C23	H46	1.081016
C23	C26	1.384400
C24	H47	1.089448
C24	H49	1.089888
C24	H48	1.089872
C25	H50	1.080552
C25	C27	1.385126
C26	C27	1.385082
C26	H51	1.080730

Total SCF energy

	Value	Units
Total Energy	-2036.16023700	Eh
Nuclear Repulsion	2968.27385490	Eh
Electronic Energy	-5004.43409190	Eh
One Electron Energy	-8694.23138521	Eh
Two Electron Energy	3689.79729331	Eh
Potential Energy	-4066.17692121	Eh
Kinetic Energy	2030.01668421	Eh
Virial Ratio	2.00302636
Dispersion correction	-0.031389771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.52518	46.49247	-1.03270
y	-36.75976	34.33127	-2.42849
z	-12.26799	12.29694	0.02895
μ [Debye]			6.70807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.160237	Eh
Final Single Point Energy	-2036.19162677
Nuclear Repulsion	2968.2738549	Eh
Dispersion correction	-0.031389771	Eh

Report data

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