Spirodiclofen_CONF60_water

Title:	Spirodiclofen_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347010
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_CONF60_water
Cl	1.547950	1.583346	2.322534
Cl	5.623834	0.165741	-0.847572
O	-2.141442	2.298304	0.211587
O	-1.288032	-1.085372	-0.403812
O	-0.251675	3.472443	0.199226
O	0.255619	-1.639531	1.117645
C	-2.557779	0.932273	0.060945
C	-3.486413	0.823829	-1.146761
C	-3.251594	0.481238	1.346799
C	-4.798408	1.565601	-0.917681
C	-4.567495	1.221287	1.565500
C	-5.488590	1.097013	0.357901
C	-1.251389	0.228863	-0.145284
C	-0.224602	1.078329	-0.077226
C	-0.809372	2.406713	0.129952
C	-0.692860	-3.381799	-0.294157
C	1.209085	0.855384	-0.258189
C	-0.481181	-1.983146	0.241298
C	-0.156729	-3.452441	-1.741099
C	0.030574	-4.374333	0.610667
C	-2.192518	-3.707762	-0.301672
C	2.118416	1.078229	0.773359
C	1.703976	0.408462	-1.478523
C	1.348597	-3.294983	-1.891636
C	3.476878	0.874414	0.604778
C	3.057552	0.189597	-1.674270
C	3.930461	0.429271	-0.626720
H	-2.973281	1.196484	-2.036286
H	-3.694039	-0.235844	-1.316732
H	-3.445498	-0.591941	1.266377
H	-2.575883	0.622326	2.193786
H	-5.447063	1.404848	-1.780703
H	-4.615547	2.642521	-0.866826
H	-4.371658	2.276410	1.775038
H	-5.053028	0.816952	2.455658
H	-6.401080	1.673255	0.523800
H	-5.795136	0.052427	0.241335
H	-0.459295	-4.425072	-2.137967
H	-0.670345	-2.707456	-2.353278
H	-0.074624	-5.378224	0.197653
H	-0.399536	-4.383869	1.613016
H	1.095161	-4.165678	0.705093
H	-2.321667	-4.757504	-0.566637
H	-2.746845	-3.115558	-1.029110
H	-2.644417	-3.556569	0.680184
H	1.014641	0.227256	-2.292641
H	1.617160	-3.260774	-2.947873
H	1.722063	-2.376879	-1.436210
H	1.892283	-4.128412	-1.447311
H	4.165398	1.052104	1.419050
H	3.418787	-0.163775	-2.629710

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	1.726418
Cl2	C27	1.727928
O3	C15	1.338965
O3	C7	1.435991
O4	C13	1.339923
O4	C18	1.368639
O5	C15	1.204826
O6	C18	1.195378
C7	C8	1.527310
C7	C13	1.497989
C7	C9	1.529128
C8	H28	1.092443
C8	C10	1.524478
C8	H29	1.093117
C9	H31	1.092647
C9	H30	1.093517
C9	C11	1.525483
C10	H33	1.093518
C10	H32	1.091514
C10	C12	1.524151
C11	H35	1.091609
C11	H34	1.093409
C11	C12	1.523862
C12	H36	1.091886
C12	H37	1.094860
C13	C14	1.334360
C14	C17	1.462160
C14	C15	1.466111
C16	C21	1.534693
C16	C19	1.544690
C16	C20	1.525512
C16	C18	1.512531
C17	C23	1.390637
C17	C22	1.393066
C19	H39	1.092505
C19	C24	1.521007
C19	H38	1.093189
C20	H40	1.090616
C20	H42	1.088944
C20	H41	1.090775
C21	H44	1.089564
C21	H43	1.090341
C21	H45	1.091381
C22	C25	1.383972
C23	C26	1.385058
C23	H46	1.082038
C24	H47	1.090382
C24	H48	1.090782
C24	H49	1.089781
C25	H50	1.081052
C25	C27	1.385813
C26	H51	1.080846
C26	C27	1.384476

Solvation input


CPCM Dielectric	-0.04149250Eh
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	-2036.17524474	Eh
Nuclear Repulsion	3004.78831810	Eh
Electronic Energy	-5040.96356284	Eh
One Electron Energy	-8767.68840873	Eh
Two Electron Energy	3726.72484589	Eh
Potential Energy	-4066.15623932	Eh
Kinetic Energy	2029.98099458	Eh
Virial Ratio	2.00305138
Dispersion correction	-0.032544632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.20022	43.93050	-2.26973
y	-31.69256	28.05022	-3.64234
z	-11.22793	9.46687	-1.76106
μ [Debye]			11.79121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17524474	Eh
Final Single Point Energy	-2036.20778937
CPCM Dielectric	-0.0414925	Eh
Nuclear Repulsion	3004.7883181	Eh
Dispersion correction	-0.032544632	Eh

Report data

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