Spirodiclofen_CONF70_gas

Title:	Spirodiclofen_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347091
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_CONF70_gas
Cl	1.602090	1.274789	2.245022
Cl	5.427896	-0.195500	-1.199863
O	-2.172399	2.335623	0.332244
O	-1.383074	-1.025365	-0.517649
O	-0.234557	3.452478	0.380685
O	0.041635	-1.626785	1.104803
C	-2.621323	1.004240	0.096674
C	-3.580394	1.000133	-1.095255
C	-3.308207	0.473930	1.357454
C	-4.864916	1.761370	-0.786363
C	-4.595766	1.234296	1.658923
C	-5.545021	1.219423	0.466015
C	-1.342655	0.279356	-0.190095
C	-0.296187	1.094944	-0.109428
C	-0.826547	2.430807	0.229398
C	-0.601566	-3.280739	-0.545978
C	1.112727	0.800289	-0.362637
C	-0.557382	-1.919724	0.120409
C	0.665457	-4.062960	-0.166865
C	-1.828986	-4.009106	0.027502
C	-0.741281	-3.166108	-2.065756
C	2.070333	0.856480	0.646827
C	1.526758	0.425454	-1.636279
C	1.974799	-3.495911	-0.698606
C	3.398810	0.555633	0.395892
C	2.847756	0.117070	-1.910539
C	3.775576	0.186841	-0.884957
H	-3.077459	1.424741	-1.967623
H	-3.819197	-0.039217	-1.340508
H	-3.538414	-0.585089	1.203894
H	-2.613205	0.528163	2.198569
H	-5.537276	1.692265	-1.643984
H	-4.637882	2.822302	-0.655351
H	-4.356656	2.265840	1.928721
H	-5.076931	0.789850	2.532558
H	-6.439662	1.803732	0.690426
H	-5.884707	0.194121	0.281895
H	0.721416	-4.145618	0.920240
H	0.536432	-5.082613	-0.542150
H	-1.756880	-4.121016	1.109996
H	-1.895736	-5.007515	-0.407083
H	-2.758007	-3.485818	-0.202334
H	0.035152	-2.542730	-2.509499
H	-1.706243	-2.756705	-2.360501
H	-0.657653	-4.159191	-2.510107
H	0.796074	0.389323	-2.434074
H	2.012595	-3.498246	-1.788301
H	2.152310	-2.475525	-0.359002
H	2.812541	-4.099103	-0.349503
H	4.127788	0.603753	1.192044
H	3.152106	-0.166388	-2.907846

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	1.717108
Cl2	C27	1.724967
O3	C15	1.353128
O3	C7	1.424643
O4	C13	1.345817
O4	C18	1.374323
O5	C15	1.190442
O6	C18	1.188977
C7	C8	1.529879
C7	C9	1.530557
C7	C13	1.497560
C8	H28	1.092823
C8	C10	1.524760
C8	H29	1.094269
C9	H31	1.092448
C9	H30	1.094576
C9	C11	1.525401
C10	H33	1.092834
C10	H32	1.091951
C10	C12	1.524697
C11	H35	1.091920
C11	H34	1.092725
C11	C12	1.524577
C12	H36	1.091861
C12	H37	1.095687
C13	C14	1.329205
C14	C17	1.461498
C14	C15	1.476690
C16	C21	1.530485
C16	C19	1.536536
C16	C18	1.516043
C16	C20	1.538167
C17	C23	1.390715
C17	C22	1.392546
C19	H38	1.091678
C19	H39	1.094157
C19	C24	1.522718
C20	H40	1.090650
C20	H42	1.090750
C20	H41	1.090935
C21	H43	1.090118
C21	H45	1.091172
C21	H44	1.088870
C22	C25	1.385037
C23	C26	1.383963
C23	H46	1.082442
C24	H48	1.089967
C24	H47	1.090353
C24	H49	1.089736
C25	H50	1.080547
C25	C27	1.385112
C26	C27	1.384751
C26	H51	1.080555

Total SCF energy

	Value	Units
Total Energy	-2036.15961373	Eh
Nuclear Repulsion	3021.30919689	Eh
Electronic Energy	-5057.46881061	Eh
One Electron Energy	-8800.62254644	Eh
Two Electron Energy	3743.15373583	Eh
Potential Energy	-4066.19680808	Eh
Kinetic Energy	2030.03719435	Eh
Virial Ratio	2.00301591
Dispersion correction	-0.033252516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.16963	42.74098	-1.42865
y	-28.27903	26.08569	-2.19335
z	-9.83639	8.81162	-1.02477
μ [Debye]			7.14511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.15961373	Eh
Final Single Point Energy	-2036.19286624
Nuclear Repulsion	3021.30919689	Eh
Dispersion correction	-0.033252516	Eh

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