Spirodiclofen_CONF63_water

Title:	Spirodiclofen_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347008
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_CONF63_water
Cl	1.398800	1.512565	2.501974
Cl	5.789718	0.357972	-0.337721
O	-2.100364	2.242946	0.134026
O	-1.081930	-1.043105	-0.705885
O	-0.255967	3.457374	0.406487
O	0.370581	-1.693153	0.867903
C	-2.457376	0.893397	-0.202959
C	-3.233309	0.902510	-1.519522
C	-3.281368	0.292735	0.935692
C	-4.587603	1.586737	-1.370927
C	-4.638569	0.975104	1.070514
C	-5.404861	0.961478	-0.246647
C	-1.116333	0.239756	-0.327037
C	-0.127078	1.100233	-0.076543
C	-0.769749	2.388946	0.192438
C	-0.316914	-3.284192	-0.838122
C	1.322170	0.918101	-0.133369
C	-0.257807	-1.961390	-0.112652
C	-1.746976	-3.857131	-0.728050
C	0.028337	-3.063440	-2.316545
C	0.704421	-4.235592	-0.221456
C	2.125462	1.108891	0.988151
C	1.938992	0.529417	-1.319010
C	-2.275510	-4.028641	0.687945
C	3.499264	0.945001	0.938398
C	3.309273	0.346940	-1.395471
C	4.075956	0.566212	-0.263048
H	-2.630707	1.383657	-2.293424
H	-3.382934	-0.134932	-1.829807
H	-3.426881	-0.769615	0.720417
H	-2.715121	0.355475	1.867839
H	-5.124378	1.510155	-2.318169
H	-4.449525	2.654779	-1.181378
H	-4.506078	2.005707	1.411384
H	-5.211249	0.466582	1.848177
H	-6.353283	1.490153	-0.132690
H	-5.651772	-0.071832	-0.511328
H	-2.434362	-3.228156	-1.298471
H	-1.733354	-4.825561	-1.234536
H	-0.713773	-2.455487	-2.832922
H	0.066520	-4.031202	-2.817837
H	1.004469	-2.590122	-2.436570
H	0.644711	-5.199402	-0.727805
H	0.537843	-4.410006	0.840706
H	1.721372	-3.861367	-0.344948
H	1.333540	0.371415	-2.201915
H	-2.353964	-3.077486	1.219274
H	-3.276488	-4.459793	0.663442
H	-1.651197	-4.693570	1.284877
H	4.104490	1.098296	1.821010
H	3.766856	0.046266	-2.327522

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	1.727035
Cl2	C27	1.727982
O3	C7	1.436071
O3	C15	1.339875
O4	C18	1.369070
O4	C13	1.338074
O5	C15	1.204710
O6	C18	1.195120
C7	C8	1.528232
C7	C13	1.497010
C7	C9	1.528491
C8	H28	1.092500
C8	C10	1.524585
C8	H29	1.093138
C9	H31	1.092461
C9	H30	1.093666
C9	C11	1.525057
C10	H33	1.093484
C10	H32	1.091448
C10	C12	1.524095
C11	H34	1.093567
C11	H35	1.091475
C11	C12	1.523910
C12	H36	1.091782
C12	H37	1.094875
C13	C14	1.334838
C14	C15	1.464977
C14	C17	1.461753
C16	C20	1.534166
C16	C18	1.509836
C16	C21	1.525963
C16	C19	1.544491
C17	C23	1.391865
C17	C22	1.392654
C19	H39	1.092964
C19	H38	1.092469
C19	C24	1.521120
C20	H41	1.090557
C20	H40	1.089486
C20	H42	1.091453
C21	H43	1.090360
C21	H44	1.089200
C21	H45	1.090635
C22	C25	1.384438
C23	C26	1.384491
C23	H46	1.082154
C24	H48	1.090160
C24	H47	1.092319
C24	H49	1.090057
C25	H50	1.081111
C25	C27	1.385470
C26	C27	1.385014
C26	H51	1.080975

Solvation input


CPCM Dielectric	-0.04199116Eh
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	-2036.17608305	Eh
Nuclear Repulsion	2997.79952090	Eh
Electronic Energy	-5033.97560394	Eh
One Electron Energy	-8753.68611001	Eh
Two Electron Energy	3719.71050606	Eh
Potential Energy	-4066.15912309	Eh
Kinetic Energy	2029.98304004	Eh
Virial Ratio	2.00305079
Dispersion correction	-0.032005290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.71548	47.68556	-2.02992
y	-32.93073	29.36026	-3.57047
z	-14.90912	12.61621	-2.29291
μ [Debye]			11.95625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17608305	Eh
Final Single Point Energy	-2036.20808834
CPCM Dielectric	-0.04199116	Eh
Nuclear Repulsion	2997.7995209	Eh
Dispersion correction	-0.032005290	Eh

Report data

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