Spirodiclofen_CONF68_gas

Title:	Spirodiclofen_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347092
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_CONF68_gas
Cl	1.512965	1.375439	2.328064
Cl	5.657349	0.273435	-0.876633
O	-2.141949	2.269122	0.188101
O	-1.259064	-1.110691	-0.437899
O	-0.245034	3.451795	0.220081
O	0.328122	-1.615089	1.064545
C	-2.535164	0.910493	0.031023
C	-3.479131	0.795010	-1.166379
C	-3.219003	0.440217	1.317963
C	-4.791578	1.532025	-0.921873
C	-4.530869	1.181329	1.557465
C	-5.466680	1.057196	0.360352
C	-1.225647	0.212021	-0.190252
C	-0.209797	1.068061	-0.125078
C	-0.799230	2.403030	0.117794
C	-0.697443	-3.409142	-0.213297
C	1.226958	0.862769	-0.301504
C	-0.437409	-1.982793	0.233132
C	-0.447583	-3.545785	-1.728128
C	0.213150	-4.343687	0.579609
C	-2.163472	-3.761398	0.082083
C	2.113827	1.000427	0.762741
C	1.747852	0.543207	-1.549089
C	0.964881	-3.218551	-2.191714
C	3.475772	0.820582	0.595136
C	3.106329	0.356062	-1.742428
C	3.960076	0.497864	-0.661834
H	-2.980887	1.177384	-2.060667
H	-3.681438	-0.265437	-1.344064
H	-3.417375	-0.633000	1.233253
H	-2.535039	0.572393	2.159924
H	-5.452574	1.379532	-1.777528
H	-4.602046	2.606726	-0.864427
H	-4.323911	2.235239	1.758342
H	-5.007986	0.783347	2.455445
H	-6.380108	1.628587	0.537236
H	-5.774817	0.012012	0.245076
H	-0.686021	-4.578673	-1.998071
H	-1.164174	-2.924946	-2.270498
H	0.069742	-5.369130	0.235882
H	-0.015816	-4.314898	1.644487
H	1.267026	-4.095489	0.469022
H	-2.337221	-4.810364	-0.160804
H	-2.860156	-3.166618	-0.507856
H	-2.406090	-3.627247	1.137593
H	1.073370	0.453687	-2.390915
H	1.263823	-2.201700	-1.932688
H	1.704726	-3.893610	-1.763166
H	1.036084	-3.309100	-3.275512
H	4.148012	0.928513	1.434071
H	3.495156	0.113186	-2.720948

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	1.718111
Cl2	C27	1.725469
O3	C15	1.351210
O3	C7	1.423083
O4	C13	1.346110
O4	C18	1.373303
O5	C15	1.190590
O6	C18	1.188483
C7	C8	1.529111
C7	C13	1.500553
C7	C9	1.531343
C8	H28	1.092798
C8	C10	1.524956
C8	H29	1.094097
C9	H31	1.092783
C9	H30	1.094679
C9	C11	1.525648
C10	H33	1.092797
C10	H32	1.091932
C10	C12	1.524902
C11	H35	1.091970
C11	H34	1.092662
C11	C12	1.524543
C12	H36	1.091845
C12	H37	1.095740
C13	C14	1.330039
C14	C17	1.462031
C14	C15	1.479378
C16	C18	1.517033
C16	C19	1.541368
C16	C20	1.526844
C16	C21	1.536416
C17	C23	1.389215
C17	C22	1.392158
C19	C24	1.522185
C19	H38	1.093883
C19	H39	1.092295
C20	H42	1.088341
C20	H41	1.089596
C20	H40	1.090985
C21	H45	1.091312
C21	H44	1.089569
C21	H43	1.090648
C22	C25	1.383954
C23	C26	1.384869
C23	H46	1.082410
C24	H49	1.089902
C24	H47	1.091076
C24	H48	1.089371
C25	H50	1.080448
C25	C27	1.385161
C26	H51	1.080591
C26	C27	1.384440

Total SCF energy

	Value	Units
Total Energy	-2036.15978238	Eh
Nuclear Repulsion	3006.06457785	Eh
Electronic Energy	-5042.22436022	Eh
One Electron Energy	-8770.17700524	Eh
Two Electron Energy	3727.95264502	Eh
Potential Energy	-4066.19248337	Eh
Kinetic Energy	2030.03270099	Eh
Virial Ratio	2.00301822
Dispersion correction	-0.032318864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.92840	45.41814	-1.51025
y	-31.32939	29.01071	-2.31869
z	-10.90609	9.98892	-0.91717
μ [Debye]			7.40984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.15978238	Eh
Final Single Point Energy	-2036.19210124
Nuclear Repulsion	3006.06457785	Eh
Dispersion correction	-0.032318864	Eh

Report data

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