Spirodiclofen_CONF58_gas

Title:	Spirodiclofen_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347097
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_CONF58_gas
Cl	1.595560	1.213308	2.258121
Cl	5.516424	-0.128791	-1.132192
O	-2.130445	2.312374	0.301493
O	-1.270764	-1.021903	-0.628091
O	-0.202187	3.442561	0.409794
O	-0.386414	-1.630495	1.337111
C	-2.565512	0.983172	0.025190
C	-3.512373	1.003441	-1.176314
C	-3.260362	0.412747	1.264740
C	-4.811784	1.736494	-0.860442
C	-4.559126	1.150766	1.572160
C	-5.496065	1.151207	0.369714
C	-1.276376	0.279532	-0.269098
C	-0.239987	1.099484	-0.149330
C	-0.785246	2.422088	0.220848
C	-0.669924	-3.317480	-0.384631
C	1.175293	0.813313	-0.374716
C	-0.740446	-1.940932	0.244372
C	0.503341	-3.325730	-1.391019
C	-0.451876	-4.351545	0.718272
C	-1.969689	-3.640066	-1.131006
C	2.106091	0.842119	0.660921
C	1.625135	0.487179	-1.650168
C	1.886578	-3.096918	-0.797479
C	3.442811	0.555147	0.435021
C	2.955183	0.200595	-1.900228
C	3.855090	0.236648	-0.848111
H	-3.006396	1.461868	-2.029612
H	-3.732557	-0.031319	-1.456040
H	-3.481401	-0.643172	1.079470
H	-2.574609	0.447288	2.113700
H	-5.474000	1.680282	-1.726872
H	-4.602673	2.796839	-0.698256
H	-4.335957	2.178729	1.868391
H	-5.042235	0.680078	2.430894
H	-6.402852	1.714547	0.599049
H	-5.816428	0.125361	0.155861
H	0.481184	-4.298067	-1.892232
H	0.309993	-2.584315	-2.171105
H	0.419346	-4.134433	1.331888
H	-0.314713	-5.337280	0.271377
H	-1.313615	-4.407040	1.384040
H	-2.839837	-3.572206	-0.475749
H	-1.924106	-4.663908	-1.504053
H	-2.135183	-2.985166	-1.985023
H	0.914780	0.471815	-2.466297
H	2.172763	-3.893232	-0.111301
H	2.634109	-3.069159	-1.589684
H	1.961016	-2.152995	-0.257263
H	4.150248	0.578514	1.251501
H	3.287624	-0.045099	-2.898591

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	1.717402
Cl2	C27	1.724610
O3	C15	1.352073
O3	C7	1.425624
O4	C18	1.373697
O4	C13	1.350052
O5	C15	1.190388
O6	C18	1.189869
C7	C8	1.529892
C7	C13	1.497861
C7	C9	1.531237
C8	H28	1.092834
C8	C10	1.524995
C8	H29	1.094283
C9	H31	1.091871
C9	H30	1.094600
C9	C11	1.525112
C10	H33	1.092869
C10	H32	1.091966
C10	C12	1.524495
C11	H35	1.091955
C11	H34	1.092824
C11	C12	1.524379
C12	H36	1.091883
C12	H37	1.095776
C13	C14	1.326939
C14	C17	1.461407
C14	C15	1.477708
C16	C18	1.515092
C16	C19	1.545780
C16	C20	1.527492
C16	C21	1.533143
C17	C23	1.391222
C17	C22	1.392752
C19	C24	1.522494
C19	H38	1.094141
C19	H39	1.093441
C20	H41	1.090964
C20	H40	1.087516
C20	H42	1.090376
C21	H44	1.090639
C21	H45	1.088865
C21	H43	1.091386
C22	C25	1.385714
C23	C26	1.383361
C23	H46	1.082084
C24	H49	1.090122
C24	H48	1.089570
C24	H47	1.089430
C25	H50	1.080580
C25	C27	1.384862
C26	C27	1.384949
C26	H51	1.080561

Total SCF energy

	Value	Units
Total Energy	-2036.15985218	Eh
Nuclear Repulsion	3025.57136196	Eh
Electronic Energy	-5061.73121415	Eh
One Electron Energy	-8809.07691454	Eh
Two Electron Energy	3747.34570040	Eh
Potential Energy	-4066.19648851	Eh
Kinetic Energy	2030.03663633	Eh
Virial Ratio	2.00301631
Dispersion correction	-0.033846364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.89407	42.68597	-1.20811
y	-28.41115	26.29820	-2.11295
z	-9.17614	8.01184	-1.16429
μ [Debye]			6.85798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.15985218	Eh
Final Single Point Energy	-2036.19369855
Nuclear Repulsion	3025.57136196	Eh
Dispersion correction	-0.033846364	Eh

Report data

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