Spirodiclofen_CONF13_water

Title:	Spirodiclofen_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347027
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_CONF13_water
Cl	1.107954	-0.224309	2.281264
Cl	5.735278	0.404804	-0.330477
O	-2.094115	2.479508	0.025244
O	-1.205811	-0.952964	0.076169
O	-0.207359	3.646987	-0.149474
O	-0.012830	-1.217207	-1.796687
C	-2.503165	1.104155	0.098651
C	-3.411900	0.789562	-1.088729
C	-3.211239	0.866870	1.432319
C	-4.740544	1.532836	-0.997246
C	-4.538916	1.612843	1.507752
C	-5.439351	1.262803	0.329427
C	-1.192500	0.385649	0.014316
C	-0.170781	1.239091	-0.072420
C	-0.763491	2.580032	-0.076839
C	-0.735511	-3.191835	-0.571420
C	1.272815	1.018050	-0.122203
C	-0.579677	-1.717831	-0.870084
C	0.100590	-3.538396	0.680105
C	-2.210109	-3.508776	-0.291189
C	-0.271883	-3.996743	-1.782412
C	1.958796	0.358210	0.894738
C	2.013218	1.498266	-1.200390
C	1.606453	-3.385078	0.527767
C	3.329663	0.160893	0.841925
C	3.381811	1.317217	-1.278099
C	4.026411	0.645645	-0.251352
H	-2.890846	1.025075	-2.019592
H	-3.598228	-0.287996	-1.090813
H	-3.391860	-0.206837	1.530844
H	-2.547465	1.154871	2.250915
H	-5.373383	1.222978	-1.830824
H	-4.577687	2.607396	-1.118226
H	-4.361623	2.691640	1.530868
H	-5.029130	1.362364	2.450211
H	-6.369554	1.831584	0.386266
H	-5.715028	0.204693	0.385457
H	-0.250192	-2.941400	1.524696
H	-0.131260	-4.576963	0.931144
H	-2.324625	-4.588634	-0.193162
H	-2.855735	-3.181145	-1.107791
H	-2.568454	-3.055831	0.632608
H	-0.329974	-5.060152	-1.547457
H	0.754931	-3.778638	-2.072259
H	-0.910327	-3.815022	-2.647825
H	1.503554	2.011428	-2.005033
H	2.097289	-3.550876	1.486968
H	2.019346	-4.108584	-0.174932
H	1.900182	-2.391682	0.185269
H	3.839865	-0.357690	1.641424
H	3.933480	1.694179	-2.127803

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	1.727922
Cl2	C27	1.727568
O3	C7	1.436769
O3	C15	1.338315
O4	C13	1.340107
O4	C18	1.368379
O5	C15	1.205384
O6	C18	1.196049
C7	C13	1.497066
C7	C9	1.528510
C7	C8	1.527953
C8	H28	1.092460
C8	H29	1.093551
C8	C10	1.525162
C9	H30	1.093242
C9	C11	1.524760
C9	H31	1.092538
C10	C12	1.523585
C10	H33	1.093544
C10	H32	1.091490
C11	C12	1.523733
C11	H34	1.093513
C11	H35	1.091457
C12	H36	1.091797
C12	H37	1.094867
C13	C14	1.334090
C14	C17	1.461269
C14	C15	1.466099
C16	C21	1.526214
C16	C18	1.512009
C16	C19	1.544501
C16	C20	1.534086
C17	C22	1.392885
C17	C23	1.393302
C19	C24	1.521294
C19	H38	1.092148
C19	H39	1.093342
C20	H40	1.090329
C20	H41	1.091336
C20	H42	1.089482
C21	H43	1.090604
C21	H44	1.089003
C21	H45	1.090675
C22	C25	1.386001
C23	H46	1.081916
C23	C26	1.382702
C24	H49	1.091062
C24	H47	1.090172
C24	H48	1.089829
C25	H50	1.080941
C25	C27	1.384087
C26	H51	1.080942
C26	C27	1.385903

Solvation input


CPCM Dielectric	-0.03621856Eh
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	-2036.17546490	Eh
Nuclear Repulsion	3028.06840255	Eh
Electronic Energy	-5064.24386745	Eh
One Electron Energy	-8814.00485488	Eh
Two Electron Energy	3749.76098743	Eh
Potential Energy	-4066.15893357	Eh
Kinetic Energy	2029.98346867	Eh
Virial Ratio	2.00305027
Dispersion correction	-0.033517329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.29609	42.31715	-1.97894
y	-25.04101	21.82176	-3.21925
z	-5.90874	6.21500	0.30626
μ [Debye]			9.63660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.1754649	Eh
Final Single Point Energy	-2036.20898223
CPCM Dielectric	-0.03621856	Eh
Nuclear Repulsion	3028.06840255	Eh
Dispersion correction	-0.033517329	Eh

Report data

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