Spirodiclofen_CONF128_water

Title:	Spirodiclofen_CONF128_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347028
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_CONF128_water
Cl	1.408085	1.712381	2.422818
Cl	5.739889	0.165265	-0.328507
O	-2.084031	2.308962	0.075246
O	-1.060984	-1.106943	0.234993
O	-0.214906	3.501513	-0.136762
O	-0.890397	-1.469221	-1.959816
C	-2.475215	0.927115	0.171432
C	-3.416709	0.598223	-0.986153
C	-3.144249	0.695632	1.526404
C	-4.743103	1.340634	-0.861796
C	-4.472326	1.436527	1.635709
C	-5.404894	1.078720	0.485178
C	-1.153235	0.229910	0.072970
C	-0.151363	1.094226	-0.060223
C	-0.757333	2.429739	-0.050345
C	-0.788077	-3.375027	-0.466015
C	1.292347	0.858385	-0.135168
C	-0.892112	-1.915129	-0.846963
C	0.111298	-4.093261	-1.484487
C	-0.268121	-3.571991	0.957734
C	-2.214878	-3.940687	-0.570560
C	2.111955	1.123044	0.959651
C	1.888467	0.378160	-1.296297
C	1.573049	-3.670367	-1.474367
C	3.479679	0.913394	0.916384
C	3.253541	0.156993	-1.368345
C	4.034304	0.428960	-0.257380
H	-2.925352	0.826441	-1.934240
H	-3.603821	-0.479095	-0.970595
H	-3.315777	-0.378537	1.635422
H	-2.459590	0.992772	2.324472
H	-5.397915	1.023481	-1.675444
H	-4.585555	2.414430	-0.995519
H	-4.298506	2.515974	1.650048
H	-4.934650	1.187708	2.592561
H	-6.333265	1.647791	0.564407
H	-5.678525	0.020918	0.555009
H	0.045508	-5.161964	-1.264763
H	-0.303269	-3.967523	-2.486861
H	-0.978228	-3.221469	1.706324
H	0.683231	-3.069824	1.133505
H	-0.115115	-4.638016	1.131300
H	-2.200814	-4.994895	-0.291596
H	-2.604285	-3.866157	-1.586446
H	-2.904565	-3.427525	0.101085
H	1.274910	0.179916	-2.163810
H	1.700320	-2.601401	-1.655206
H	2.060172	-3.904688	-0.527702
H	2.121644	-4.195179	-2.256962
H	4.097525	1.121525	1.778748
H	3.695554	-0.217906	-2.280775

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	1.727313
Cl2	C27	1.727314
O3	C7	1.439367
O3	C15	1.338091
O4	C13	1.349792
O4	C18	1.360996
O5	C15	1.204323
O6	C18	1.198866
C7	C9	1.528771
C7	C13	1.497805
C7	C8	1.527935
C8	H29	1.093557
C8	H28	1.091963
C8	C10	1.525110
C9	C11	1.524684
C9	H31	1.092686
C9	H30	1.093227
C10	C12	1.523452
C10	H33	1.093499
C10	H32	1.091507
C11	C12	1.523624
C11	H34	1.093446
C11	H35	1.091430
C12	H36	1.091784
C12	H37	1.094849
C13	C14	1.329861
C14	C15	1.466592
C14	C17	1.464765
C16	C20	1.528467
C16	C19	1.536887
C16	C21	1.538396
C16	C18	1.512365
C17	C23	1.390754
C17	C22	1.392993
C19	H38	1.093038
C19	H39	1.091984
C19	C24	1.521729
C20	H42	1.090846
C20	H41	1.090017
C20	H40	1.089727
C21	H43	1.090584
C21	H44	1.090512
C21	H45	1.090922
C22	C25	1.384375
C23	C26	1.384750
C23	H46	1.080894
C24	H47	1.091599
C24	H49	1.090339
C24	H48	1.090124
C25	H50	1.081075
C25	C27	1.385643
C26	C27	1.384847
C26	H51	1.080950

Solvation input


CPCM Dielectric	-0.03658946Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2036.17404400	Eh
Nuclear Repulsion	2987.99751902	Eh
Electronic Energy	-5024.17156302	Eh
One Electron Energy	-8733.65920527	Eh
Two Electron Energy	3709.48764225	Eh
Potential Energy	-4066.14736927	Eh
Kinetic Energy	2029.97332527	Eh
Virial Ratio	2.00305458
Dispersion correction	-0.032120206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.44751	42.91734	-1.53016
y	-32.83321	29.14912	-3.68410
z	-7.59978	8.02844	0.42866
μ [Debye]			10.19819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.174044	Eh
Final Single Point Energy	-2036.2061642
CPCM Dielectric	-0.03658946	Eh
Nuclear Repulsion	2987.99751902	Eh
Dispersion correction	-0.032120206	Eh

Report data

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