Spirodiclofen_CONF1_octanol

Title:	Spirodiclofen_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347086
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_CONF1_octanol
Cl	1.205487	-0.304972	2.198556
Cl	5.838310	0.755382	-0.255169
O	-2.101598	2.413121	-0.111823
O	-1.105986	-0.964804	0.151084
O	-0.270355	3.663183	-0.256872
O	0.581079	-1.351464	-1.262677
C	-2.446223	1.030316	0.030031
C	-3.319117	0.605464	-1.149958
C	-3.171154	0.839585	1.363441
C	-4.678742	1.296673	-1.128180
C	-4.527568	1.536503	1.371773
C	-5.392645	1.084888	0.201202
C	-1.102549	0.365437	0.013912
C	-0.114323	1.263250	-0.083042
C	-0.774606	2.575409	-0.165335
C	-0.341249	-3.230045	-0.058431
C	1.341920	1.137878	-0.092153
C	-0.195856	-1.776930	-0.460856
C	-0.868929	-3.990467	-1.296089
C	1.058076	-3.757599	0.279283
C	-1.258437	-3.437918	1.144545
C	2.047837	0.436872	0.883103
C	2.080852	1.745755	-1.106443
C	-2.187990	-3.494929	-1.868981
C	3.426995	0.310795	0.846587
C	3.457764	1.637787	-1.168405
C	4.118962	0.914163	-0.188963
H	-2.791520	0.805403	-2.086037
H	-3.462811	-0.476967	-1.091213
H	-3.313367	-0.232204	1.525310
H	-2.536723	1.202818	2.175948
H	-5.282997	0.906399	-1.949796
H	-4.557518	2.366913	-1.318216
H	-4.391454	2.621108	1.336557
H	-5.026993	1.322082	2.318910
H	-6.341920	1.625180	0.206409
H	-5.637257	0.023710	0.317960
H	-0.104539	-3.964244	-2.076855
H	-0.968351	-5.038480	-1.000792
H	0.995478	-4.821880	0.510061
H	1.479235	-3.254898	1.151306
H	1.753757	-3.639140	-0.551143
H	-1.278909	-4.500764	1.390102
H	-2.287334	-3.128452	0.964592
H	-0.897812	-2.908735	2.027579
H	1.565448	2.293255	-1.883834
H	-2.503450	-4.140807	-2.689365
H	-2.991267	-3.498972	-1.131348
H	-2.108606	-2.485019	-2.277095
H	3.947399	-0.246279	1.613376
H	4.003757	2.108464	-1.974237

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	1.729249
Cl2	C27	1.727933
O3	C7	1.432145
O3	C15	1.337949
O4	C13	1.337299
O4	C18	1.364682
O5	C15	1.202456
O6	C18	1.194808
C7	C13	1.499261
C7	C9	1.529668
C7	C8	1.528011
C8	H28	1.092968
C8	H29	1.093506
C8	C10	1.525393
C9	H31	1.092981
C9	C11	1.524999
C9	H30	1.093233
C10	H33	1.093720
C10	C12	1.523735
C10	H32	1.092012
C11	H34	1.093680
C11	H35	1.092003
C11	C12	1.523992
C12	H36	1.092275
C12	H37	1.095247
C13	C14	1.338678
C14	C17	1.461658
C14	C15	1.471226
C16	C20	1.533126
C16	C19	1.545472
C16	C18	1.514803
C16	C21	1.526957
C17	C22	1.393145
C17	C23	1.394388
C19	H38	1.092966
C19	H39	1.093351
C19	C24	1.521080
C20	H41	1.091104
C20	H40	1.090812
C20	H42	1.089776
C21	H44	1.089395
C21	H43	1.091036
C21	H45	1.090795
C22	C25	1.385390
C23	C26	1.382528
C23	H46	1.081543
C24	H47	1.090735
C24	H49	1.092143
C24	H48	1.090584
C25	H50	1.081257
C25	C27	1.383920
C26	C27	1.385684
C26	H51	1.081208

Solvation input


CPCM Dielectric	-0.02852345Eh
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	-2036.18720893	Eh
Nuclear Repulsion	3022.04078480	Eh
Electronic Energy	-5058.22799373	Eh
One Electron Energy	-8802.08967089	Eh
Two Electron Energy	3743.86167716	Eh
Potential Energy	-4066.16454369	Eh
Kinetic Energy	2029.97733476	Eh
Virial Ratio	2.00305909
Dispersion correction	-0.032748749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.88240	47.92339	-1.95901
y	-26.61103	23.60483	-3.00620
z	-7.28274	7.48680	0.20406
μ [Debye]			9.13513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18720893	Eh
Final Single Point Energy	-2036.21995767
CPCM Dielectric	-0.02852345	Eh
Nuclear Repulsion	3022.0407848	Eh
Dispersion correction	-0.032748749	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License