Spirodiclofen_CONF137_water

Title:	Spirodiclofen_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347025
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_CONF137_water
Cl	1.574093	1.509506	2.351645
Cl	5.560725	-0.092085	-0.845283
O	-2.114439	2.382499	0.231460
O	-1.305856	-1.014811	-0.420430
O	-0.191706	3.504372	0.272039
O	-0.063658	-1.564972	1.353737
C	-2.566476	1.028329	0.063091
C	-3.490068	0.953676	-1.150988
C	-3.273803	0.577673	1.341886
C	-4.796647	1.703448	-0.917385
C	-4.579590	1.334447	1.560283
C	-5.496040	1.222619	0.348378
C	-1.277791	0.298339	-0.142853
C	-0.230159	1.117026	-0.054918
C	-0.777525	2.456577	0.173308
C	-0.540415	-3.271015	-0.305924
C	1.191097	0.824221	-0.233898
C	-0.588730	-1.902930	0.333920
C	0.613314	-3.189745	-1.338436
C	-0.234997	-4.299060	0.781119
C	-1.869072	-3.613626	-0.984458
C	2.112229	0.983711	0.798532
C	1.658102	0.358258	-1.459184
C	0.831611	-4.464082	-2.138595
C	3.457719	0.708589	0.623443
C	2.996636	0.067865	-1.660707
C	3.883902	0.253244	-0.613771
H	-2.967332	1.337116	-2.030232
H	-3.706378	-0.100640	-1.341863
H	-3.484532	-0.491297	1.249802
H	-2.598831	0.699088	2.192295
H	-5.442022	1.560918	-1.785946
H	-4.604724	2.777911	-0.849357
H	-4.370822	2.387087	1.770548
H	-5.072204	0.935508	2.448881
H	-6.409618	1.796809	0.514570
H	-5.801357	0.178993	0.219803
H	0.415085	-2.370591	-2.034109
H	1.536057	-2.933004	-0.810599
H	0.726597	-4.121111	1.261414
H	-0.209824	-5.299220	0.351495
H	-1.006825	-4.298547	1.551787
H	-2.707864	-3.504080	-0.295647
H	-1.854423	-4.653303	-1.309438
H	-2.064321	-2.999971	-1.863076
H	0.959134	0.227892	-2.274567
H	-0.027531	-4.708656	-2.763127
H	1.687630	-4.336272	-2.801502
H	1.041258	-5.323841	-1.502648
H	4.156803	0.841188	1.437348
H	3.337063	-0.290423	-2.621844

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	1.725749
Cl2	C27	1.727595
O3	C15	1.340227
O3	C7	1.437519
O4	C18	1.368236
O4	C13	1.342460
O5	C15	1.204494
O6	C18	1.195802
C7	C8	1.527280
C7	C13	1.495329
C7	C9	1.529287
C8	H28	1.092405
C8	C10	1.524427
C8	H29	1.093072
C9	H31	1.092485
C9	H30	1.093427
C9	C11	1.524954
C10	H33	1.093587
C10	H32	1.091431
C10	C12	1.523976
C11	H35	1.091525
C11	H34	1.093548
C11	C12	1.523516
C12	H36	1.091759
C12	H37	1.094945
C13	C14	1.332484
C14	C17	1.462100
C14	C15	1.464955
C16	C18	1.511089
C16	C20	1.527030
C16	C19	1.550412
C16	C21	1.530725
C17	C23	1.391597
C17	C22	1.392779
C19	H39	1.093610
C19	C24	1.520475
C19	H38	1.092826
C20	H41	1.088821
C20	H40	1.089501
C20	H42	1.090710
C21	H44	1.089383
C21	H45	1.089341
C21	H43	1.090886
C22	C25	1.384446
C23	C26	1.384418
C23	H46	1.081851
C24	H48	1.090206
C24	H49	1.089755
C24	H47	1.089946
C25	H50	1.081084
C25	C27	1.385521
C26	H51	1.080761
C26	C27	1.384804

Solvation input


CPCM Dielectric	-0.04157578Eh
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	-2036.17438191	Eh
Nuclear Repulsion	2995.48842469	Eh
Electronic Energy	-5031.66280660	Eh
One Electron Energy	-8749.00785384	Eh
Two Electron Energy	3717.34504724	Eh
Potential Energy	-4066.16740028	Eh
Kinetic Energy	2029.99301837	Eh
Virial Ratio	2.00304502
Dispersion correction	-0.032111450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.69747	43.68800	-2.00948
y	-31.93631	28.40709	-3.52922
z	-12.84205	10.87194	-1.97011
μ [Debye]			11.47326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17438191	Eh
Final Single Point Energy	-2036.20649336
CPCM Dielectric	-0.04157578	Eh
Nuclear Repulsion	2995.48842469	Eh
Dispersion correction	-0.032111450	Eh

Report data

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