Spirodiclofen_CONF83_water

Title:	Spirodiclofen_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346998
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_CONF83_water
Cl	1.572495	1.531961	2.339330
Cl	5.634810	0.224050	-0.895739
O	-2.126298	2.305729	0.263621
O	-1.304028	-1.074310	-0.385509
O	-0.233233	3.475570	0.248921
O	0.398562	-1.646522	0.945279
C	-2.545130	0.942886	0.100410
C	-3.479074	0.847654	-1.104726
C	-3.232273	0.477062	1.384366
C	-4.791534	1.583647	-0.860773
C	-4.548705	1.211192	1.617691
C	-5.474648	1.098697	0.412495
C	-1.241516	0.238842	-0.121869
C	-0.212452	1.086202	-0.059499
C	-0.794811	2.412632	0.171238
C	-0.716488	-3.399794	-0.287927
C	1.221538	0.879446	-0.259240
C	-0.442503	-1.979022	0.162303
C	0.583031	-3.969663	-0.891271
C	-1.060218	-4.193819	0.981545
C	-1.872995	-3.512422	-1.278044
C	2.136282	1.076020	0.772509
C	1.710455	0.476675	-1.496683
C	1.055262	-3.303940	-2.174886
C	3.494377	0.882459	0.589842
C	3.063722	0.268811	-1.707278
C	3.942106	0.477322	-0.657475
H	-2.970352	1.232827	-1.991510
H	-3.685384	-0.210040	-1.287978
H	-3.424343	-0.595403	1.293611
H	-2.552494	0.610182	2.229334
H	-5.443871	1.431221	-1.722293
H	-4.610795	2.660350	-0.798622
H	-4.354596	2.264225	1.839197
H	-5.029279	0.794861	2.504799
H	-6.387672	1.670635	0.589042
H	-5.779339	0.054971	0.285147
H	1.375221	-3.922147	-0.140196
H	0.405353	-5.032142	-1.076796
H	-1.941278	-3.789557	1.482143
H	-0.233941	-4.201304	1.692220
H	-1.276516	-5.227190	0.709327
H	-1.974618	-4.555883	-1.579713
H	-1.723251	-2.925574	-2.183515
H	-2.821121	-3.209667	-0.831979
H	1.016711	0.323946	-2.312775
H	0.332124	-3.408217	-2.983701
H	1.252024	-2.238467	-2.040636
H	1.986196	-3.759789	-2.512996
H	4.187000	1.036028	1.405700
H	3.421361	-0.047804	-2.676910

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	1.726461
Cl2	C27	1.728052
O3	C7	1.435061
O3	C15	1.338962
O4	C13	1.340814
O4	C18	1.364121
O5	C15	1.204675
O6	C18	1.196243
C7	C8	1.527637
C7	C13	1.498164
C7	C9	1.528954
C8	H28	1.092494
C8	C10	1.524385
C8	H29	1.093097
C9	H31	1.092608
C9	H30	1.093302
C9	C11	1.525248
C10	H33	1.093535
C10	H32	1.091327
C10	C12	1.524150
C11	H35	1.091441
C11	H34	1.093445
C11	C12	1.523983
C12	H36	1.091739
C12	H37	1.094723
C13	C14	1.334497
C14	C15	1.466901
C14	C17	1.462522
C16	C20	1.536289
C16	C19	1.541922
C16	C18	1.515377
C16	C21	1.526606
C17	C23	1.390154
C17	C22	1.392804
C19	H38	1.092674
C19	H39	1.093092
C19	C24	1.521137
C20	H41	1.089885
C20	H40	1.091005
C20	H42	1.090295
C21	H44	1.089354
C21	H45	1.090678
C21	H43	1.090936
C22	C25	1.383927
C23	C26	1.385240
C23	H46	1.081949
C24	H48	1.091774
C24	H47	1.089947
C24	H49	1.090300
C25	H50	1.081173
C25	C27	1.385784
C26	C27	1.384602
C26	H51	1.080896

Solvation input


CPCM Dielectric	-0.04145503Eh
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	-2036.17407764	Eh
Nuclear Repulsion	2999.56909383	Eh
Electronic Energy	-5035.74317147	Eh
One Electron Energy	-8757.31057632	Eh
Two Electron Energy	3721.56740484	Eh
Potential Energy	-4066.15538442	Eh
Kinetic Energy	2029.98130678	Eh
Virial Ratio	2.00305065
Dispersion correction	-0.032038920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.66660	45.29646	-2.37014
y	-31.58474	27.95314	-3.63160
z	-11.48355	9.86482	-1.61873
μ [Debye]			11.76563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17407764	Eh
Final Single Point Energy	-2036.20611656
CPCM Dielectric	-0.04145503	Eh
Nuclear Repulsion	2999.56909383	Eh
Dispersion correction	-0.032038920	Eh

Report data

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