Spirodiclofen_CONF62_octanol

Title:	Spirodiclofen_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347054
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_CONF62_octanol
Cl	1.552882	1.434178	2.338284
Cl	5.600678	0.107562	-0.910966
O	-2.135112	2.309452	0.223766
O	-1.300437	-1.074060	-0.445598
O	-0.230314	3.458347	0.258255
O	0.081002	-1.651077	1.216600
C	-2.566343	0.951334	0.049519
C	-3.492322	0.872432	-1.162913
C	-3.269329	0.488566	1.326518
C	-4.800627	1.618739	-0.926277
C	-4.578017	1.239284	1.551704
C	-5.496857	1.134828	0.340628
C	-1.267073	0.236794	-0.164707
C	-0.233031	1.073546	-0.082161
C	-0.801039	2.405848	0.155322
C	-0.692785	-3.368330	-0.324747
C	1.196368	0.828102	-0.270621
C	-0.559900	-1.981232	0.264846
C	0.103844	-3.407271	-1.649630
C	-0.154139	-4.387656	0.675113
C	-2.164283	-3.681626	-0.620069
C	2.110792	0.982796	0.768692
C	1.682229	0.436324	-1.514039
C	1.612615	-3.265965	-1.516725
C	3.465773	0.766523	0.584606
C	3.031973	0.210503	-1.726480
C	3.910635	0.381137	-0.670090
H	-2.973853	1.258175	-2.044217
H	-3.707574	-0.182093	-1.355530
H	-3.476050	-0.581483	1.231149
H	-2.594412	0.609029	2.177762
H	-5.448453	1.475674	-1.793834
H	-4.610752	2.693852	-0.858442
H	-4.372078	2.290600	1.771349
H	-5.069203	0.831653	2.437794
H	-6.409357	1.710598	0.511327
H	-5.806812	0.092284	0.208980
H	-0.126742	-4.364573	-2.126145
H	-0.282232	-2.638053	-2.323739
H	-0.183245	-5.383064	0.228214
H	-0.765244	-4.415766	1.579018
H	0.874524	-4.190627	0.975215
H	-2.247646	-4.723373	-0.932486
H	-2.573194	-3.068501	-1.422705
H	-2.792404	-3.553489	0.263213
H	0.989922	0.314125	-2.336930
H	2.061957	-4.132052	-1.030582
H	2.067738	-3.179717	-2.504361
H	1.907103	-2.380735	-0.951886
H	4.159247	0.893471	1.404449
H	3.385198	-0.093229	-2.702253

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	1.725870
Cl2	C27	1.728904
O3	C15	1.339301
O3	C7	1.435551
O4	C13	1.341026
O4	C18	1.369703
O5	C15	1.201697
O6	C18	1.193982
C7	C8	1.527630
C7	C13	1.498186
C7	C9	1.529402
C8	H28	1.092842
C8	C10	1.524675
C8	H29	1.093370
C9	H30	1.093999
C9	H31	1.092996
C9	C11	1.525435
C10	H33	1.093857
C10	H32	1.092154
C10	C12	1.524452
C11	H35	1.092054
C11	H34	1.093581
C11	C12	1.523773
C12	H36	1.092385
C12	H37	1.095583
C13	C14	1.332746
C14	C17	1.462512
C14	C15	1.467672
C16	C20	1.526068
C16	C18	1.513050
C16	C19	1.546431
C16	C21	1.533191
C17	C23	1.391273
C17	C22	1.392937
C19	C24	1.521191
C19	H39	1.093240
C19	H38	1.093921
C20	H42	1.089509
C20	H40	1.091514
C20	H41	1.091459
C21	H44	1.089658
C21	H43	1.090775
C21	H45	1.091395
C22	C25	1.384426
C23	C26	1.384895
C23	H46	1.082299
C24	H49	1.090595
C24	H48	1.090871
C24	H47	1.090115
C25	H50	1.081279
C25	C27	1.385888
C26	H51	1.081274
C26	C27	1.384602

Solvation input


CPCM Dielectric	-0.03313730Eh
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	-2036.18822399	Eh
Nuclear Repulsion	3009.15641226	Eh
Electronic Energy	-5045.34463625	Eh
One Electron Energy	-8776.39528283	Eh
Two Electron Energy	3731.05064658	Eh
Potential Energy	-4066.15737910	Eh
Kinetic Energy	2029.96915511	Eh
Virial Ratio	2.00306363
Dispersion correction	-0.032906497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.40963	43.35766	-2.05196
y	-30.58728	27.25645	-3.33084
z	-10.99474	9.24691	-1.74783
μ [Debye]			10.89122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18822399	Eh
Final Single Point Energy	-2036.22113049
CPCM Dielectric	-0.0331373	Eh
Nuclear Repulsion	3009.15641226	Eh
Dispersion correction	-0.032906497	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License