Spirodiclofen_CONF197_gas

Title:	Spirodiclofen_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347105
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_CONF197_gas
Cl	1.356249	1.712556	2.513028
Cl	5.735950	0.095855	-0.111943
O	-2.080348	2.355322	0.074714
O	-1.079295	-1.070516	0.154003
O	-0.191812	3.546052	-0.057268
O	-0.805269	-1.350477	-2.046766
C	-2.468821	0.984079	0.124196
C	-3.385989	0.684586	-1.062640
C	-3.182305	0.717735	1.452124
C	-4.697930	1.456301	-0.962716
C	-4.496921	1.485702	1.546352
C	-5.404689	1.181795	0.359699
C	-1.150102	0.275494	0.045623
C	-0.142682	1.136441	-0.020725
C	-0.739227	2.489971	-0.005039
C	-0.579316	-3.278113	-0.577952
C	1.297987	0.878764	-0.052147
C	-0.827290	-1.827106	-0.953454
C	-0.410981	-4.080700	-1.880299
C	0.703226	-3.324732	0.267784
C	-1.766664	-3.799475	0.241851
C	2.087708	1.123839	1.068546
C	1.920496	0.388012	-1.195078
C	-0.157445	-5.571316	-1.697818
C	3.451976	0.887177	1.061252
C	3.282216	0.140581	-1.226216
C	4.037399	0.394443	-0.093057
H	-2.864563	0.910573	-1.994571
H	-3.598124	-0.388930	-1.072557
H	-3.376607	-0.356390	1.529300
H	-2.517085	0.979581	2.278793
H	-5.339785	1.178684	-1.801305
H	-4.502615	2.526443	-1.064554
H	-4.290770	2.557716	1.589990
H	-4.995361	1.228518	2.483160
H	-6.320048	1.773198	0.426800
H	-5.713498	0.131060	0.396483
H	-1.303508	-3.948280	-2.496839
H	0.412866	-3.651057	-2.454701
H	0.607762	-2.746476	1.185511
H	1.562689	-2.940394	-0.284714
H	0.925066	-4.352388	0.553944
H	-1.911162	-3.232920	1.160346
H	-1.594011	-4.836161	0.528715
H	-2.695254	-3.766162	-0.331375
H	1.324676	0.205127	-2.078604
H	-0.026643	-6.042694	-2.671579
H	0.746508	-5.775843	-1.123913
H	-0.986754	-6.081461	-1.207722
H	4.046982	1.083904	1.941434
H	3.751058	-0.235563	-2.124301

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	1.722831
Cl2	C27	1.724699
O3	C7	1.426067
O3	C15	1.350221
O4	C18	1.364696
O4	C13	1.352221
O5	C15	1.190671
O6	C18	1.192892
C7	C9	1.530814
C7	C8	1.529534
C7	C13	1.499095
C8	H29	1.094320
C8	H28	1.091536
C8	C10	1.525358
C9	C11	1.525407
C9	H31	1.092915
C9	H30	1.094282
C10	C12	1.524350
C10	H33	1.092576
C10	H32	1.091916
C11	C12	1.524647
C11	H34	1.092528
C11	H35	1.091877
C12	H36	1.091853
C12	H37	1.095792
C13	C14	1.326848
C14	C15	1.479242
C14	C17	1.463869
C16	C18	1.519182
C16	C20	1.536996
C16	C19	1.539023
C16	C21	1.534174
C17	C23	1.390916
C17	C22	1.392722
C19	C24	1.522996
C19	H39	1.092362
C19	H38	1.092823
C20	H41	1.091626
C20	H42	1.089577
C20	H40	1.088906
C21	H43	1.088805
C21	H44	1.089412
C21	H45	1.091777
C22	C25	1.384662
C23	C26	1.384367
C23	H46	1.081234
C24	H48	1.090105
C24	H47	1.089732
C24	H49	1.090044
C25	H50	1.080488
C25	C27	1.384896
C26	C27	1.385206
C26	H51	1.080673

Total SCF energy

	Value	Units
Total Energy	-2036.15963039	Eh
Nuclear Repulsion	2967.93178533	Eh
Electronic Energy	-5004.09141572	Eh
One Electron Energy	-8693.55385386	Eh
Two Electron Energy	3689.46243814	Eh
Potential Energy	-4066.17595395	Eh
Kinetic Energy	2030.01632356	Eh
Virial Ratio	2.00302624
Dispersion correction	-0.031470799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.57215	44.58741	-0.98474
y	-35.54556	33.19529	-2.35027
z	-9.74746	9.91160	0.16414
μ [Debye]			6.49051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.15963039	Eh
Final Single Point Energy	-2036.19110119
Nuclear Repulsion	2967.93178533	Eh
Dispersion correction	-0.031470799	Eh

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