Spirodiclofen_CONF111_water

Title:	Spirodiclofen_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347034
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_CONF111_water
Cl	1.253218	1.852184	2.541007
Cl	5.863609	0.382317	0.238239
O	-2.062907	2.191289	-0.070231
O	-0.855224	-1.168857	0.010241
O	-0.256428	3.491967	-0.040280
O	-0.612043	-1.422295	-2.195123
C	-2.382612	0.787908	-0.093811
C	-3.185123	0.490942	-1.360032
C	-3.173560	0.437568	1.166961
C	-4.553739	1.163570	-1.330730
C	-4.544672	1.104912	1.181749
C	-5.334601	0.781454	-0.079898
C	-1.018727	0.166934	-0.087230
C	-0.059740	1.089049	-0.054141
C	-0.739463	2.389054	-0.051407
C	-0.286457	-3.346897	-0.745975
C	1.393451	0.919257	0.010673
C	-0.600078	-1.913143	-1.101935
C	-1.383431	-3.934467	0.161392
C	-0.141600	-4.159444	-2.029463
C	1.052561	-3.351696	0.008482
C	2.103145	1.250447	1.162950
C	2.108866	0.418981	-1.072951
C	-2.792384	-3.897661	-0.410809
C	3.476063	1.091905	1.247615
C	3.481435	0.246577	-1.015953
C	4.150688	0.587352	0.147636
H	-2.613798	0.800939	-2.237197
H	-3.320103	-0.592072	-1.426815
H	-3.298838	-0.648361	1.190558
H	-2.591555	0.712529	2.049876
H	-5.104266	0.872874	-2.227313
H	-4.438960	2.249775	-1.379629
H	-4.432710	2.187858	1.282276
H	-5.087091	0.769094	2.067373
H	-6.295944	1.298712	-0.064052
H	-5.554833	-0.290858	-0.104426
H	-1.098480	-4.970655	0.360612
H	-1.368809	-3.429249	1.129243
H	0.056426	-5.200224	-1.771596
H	0.692896	-3.807590	-2.636108
H	-1.038302	-4.136368	-2.647779
H	0.993903	-2.825373	0.960798
H	1.849529	-2.900187	-0.584923
H	1.337553	-4.383689	0.216170
H	1.584157	0.168380	-1.984283
H	-3.494278	-4.344581	0.293542
H	-3.138259	-2.878547	-0.599858
H	-2.872928	-4.454403	-1.344540
H	4.006204	1.351758	2.153406
H	4.015368	-0.143098	-1.871109

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	1.727282
Cl2	C27	1.727526
O3	C7	1.439530
O3	C15	1.338271
O4	C13	1.349286
O4	C18	1.362350
O5	C15	1.204103
O6	C18	1.198388
C7	C13	1.498611
C7	C8	1.528244
C7	C9	1.529014
C8	H28	1.091755
C8	C10	1.525253
C8	H29	1.093434
C9	H30	1.093386
C9	C11	1.524964
C9	H31	1.092645
C10	H33	1.093347
C10	H32	1.091533
C10	C12	1.523266
C11	H34	1.093350
C11	H35	1.091477
C11	C12	1.523275
C12	H36	1.091782
C12	H37	1.094969
C13	C14	1.330807
C14	C17	1.464512
C14	C15	1.466985
C16	C21	1.536944
C16	C18	1.510204
C16	C20	1.525961
C16	C19	1.540099
C17	C23	1.391523
C17	C22	1.393232
C19	H39	1.091877
C19	H38	1.092964
C19	C24	1.521157
C20	H40	1.090382
C20	H41	1.090047
C20	H42	1.089459
C21	H44	1.091397
C21	H45	1.090580
C21	H43	1.089662
C22	C25	1.384633
C23	H46	1.081040
C23	C26	1.384528
C24	H49	1.090093
C24	H48	1.092686
C24	H47	1.090185
C25	C27	1.385513
C25	H50	1.081217
C26	C27	1.384907
C26	H51	1.080844

Solvation input


CPCM Dielectric	-0.03697551Eh
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	-2036.17502792	Eh
Nuclear Repulsion	2987.05183197	Eh
Electronic Energy	-5023.22685989	Eh
One Electron Energy	-8731.56101207	Eh
Two Electron Energy	3708.33415218	Eh
Potential Energy	-4066.14311234	Eh
Kinetic Energy	2029.96808442	Eh
Virial Ratio	2.00305766
Dispersion correction	-0.032482482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.31656	47.10431	-1.21225
y	-35.48580	31.69316	-3.79264
z	-12.38965	12.60824	0.21860
μ [Debye]			10.13583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17502792	Eh
Final Single Point Energy	-2036.2075104
CPCM Dielectric	-0.03697551	Eh
Nuclear Repulsion	2987.05183197	Eh
Dispersion correction	-0.032482482	Eh

Report data

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