Spirodiclofen_CONF11_octanol

Title:	Spirodiclofen_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347083
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_CONF11_octanol
Cl	0.781576	-0.096426	-2.531082
Cl	5.691664	0.236008	-0.431174
O	-2.078519	2.490943	0.305741
O	-1.198329	-0.934814	-0.050491
O	-0.180245	3.651532	0.252622
O	-0.082943	-1.218237	1.863894
C	-2.502435	1.121615	0.234580
C	-3.417215	0.945504	-0.977082
C	-3.214011	0.752183	1.536314
C	-4.728864	1.704561	-0.809169
C	-4.528615	1.510051	1.693690
C	-5.435926	1.317016	0.484391
C	-1.199857	0.402726	0.075417
C	-0.173324	1.250242	0.047377
C	-0.746948	2.592333	0.210353
C	-0.618137	-3.173733	0.528572
C	1.259018	0.998018	-0.095233
C	-0.584188	-1.707870	0.895562
C	0.538520	-3.434801	-0.466854
C	-0.449528	-4.004478	1.798512
C	-1.942526	-3.546469	-0.144231
C	1.801117	0.373032	-1.216357
C	2.133914	1.395452	0.913766
C	1.945877	-3.182159	0.053834
C	3.161071	0.130727	-1.329516
C	3.494874	1.168421	0.825295
C	3.994537	0.532070	-0.300017
H	-2.889905	1.264192	-1.879746
H	-3.625462	-0.122104	-1.090156
H	-3.413883	-0.323167	1.517925
H	-2.549039	0.938902	2.383066
H	-5.368649	1.495443	-1.668990
H	-4.540986	2.781905	-0.821448
H	-4.328794	2.575034	1.841921
H	-5.027273	1.163140	2.601120
H	-6.348074	1.905696	0.604077
H	-5.747617	0.268551	0.427856
H	0.450657	-4.481133	-0.772976
H	0.370290	-2.842658	-1.369596
H	-1.291011	-3.861744	2.478535
H	0.462483	-3.772646	2.346227
H	-0.415367	-5.062668	1.535095
H	-1.967129	-4.625282	-0.303416
H	-2.070172	-3.072584	-1.117211
H	-2.801682	-3.287960	0.477455
H	1.737328	1.881193	1.795654
H	2.200125	-3.838703	0.886376
H	2.671220	-3.373754	-0.737848
H	2.099594	-2.153778	0.383809
H	3.560475	-0.358126	-2.207459
H	4.152256	1.482312	1.624247

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	1.728686
Cl2	C27	1.727743
O3	C15	1.338828
O3	C7	1.435210
O4	C13	1.343454
O4	C18	1.367407
O5	C15	1.202016
O6	C18	1.195263
C7	C8	1.528386
C7	C13	1.496277
C7	C9	1.528833
C8	H28	1.092895
C8	C10	1.524725
C8	H29	1.093590
C9	H30	1.093922
C9	H31	1.092722
C9	C11	1.525554
C10	H33	1.093672
C10	H32	1.091947
C10	C12	1.524279
C11	H35	1.091987
C11	H34	1.093659
C11	C12	1.524100
C12	H36	1.092192
C12	H37	1.095275
C13	C14	1.331480
C14	C17	1.461355
C14	C15	1.468610
C16	C19	1.548188
C16	C18	1.511486
C16	C20	1.526864
C16	C21	1.531536
C17	C22	1.393341
C17	C23	1.393369
C19	C24	1.521709
C19	H39	1.092647
C19	H38	1.093728
C20	H42	1.091019
C20	H41	1.088808
C20	H40	1.091283
C21	H44	1.089748
C21	H43	1.090772
C21	H45	1.091545
C22	C25	1.385998
C23	C26	1.382600
C23	H46	1.082105
C24	H47	1.090329
C24	H49	1.090908
C24	H48	1.090684
C25	H50	1.081335
C25	C27	1.384056
C26	H51	1.081204
C26	C27	1.385977

Solvation input


CPCM Dielectric	-0.02926961Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2036.18815268	Eh
Nuclear Repulsion	3030.11690905	Eh
Electronic Energy	-5066.30506173	Eh
One Electron Energy	-8817.99839485	Eh
Two Electron Energy	3751.69333312	Eh
Potential Energy	-4066.16322990	Eh
Kinetic Energy	2029.97507721	Eh
Virial Ratio	2.00306067
Dispersion correction	-0.033862661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.43330	39.77146	-1.66185
y	-24.40490	21.44011	-2.96479
z	12.90168	-13.07333	-0.17165
μ [Debye]			8.65002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18815268	Eh
Final Single Point Energy	-2036.22201535
CPCM Dielectric	-0.02926961	Eh
Nuclear Repulsion	3030.11690905	Eh
Dispersion correction	-0.033862661	Eh

Report data

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