Spirodiclofen_CONF80_gas

Title:	Spirodiclofen_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347088
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_CONF80_gas
Cl	1.548805	1.366487	2.295858
Cl	5.642855	0.289272	-0.980769
O	-2.148532	2.250908	0.195395
O	-1.262647	-1.132329	-0.399566
O	-0.256366	3.441406	0.194343
O	0.381036	-1.617000	1.048439
C	-2.538839	0.890638	0.047479
C	-3.478548	0.765713	-1.152919
C	-3.226501	0.427251	1.334260
C	-4.791771	1.504301	-0.918144
C	-4.540384	1.167802	1.564488
C	-5.471960	1.038174	0.364576
C	-1.228063	0.193501	-0.170318
C	-0.214952	1.054609	-0.129139
C	-0.807168	2.389400	0.108131
C	-0.681129	-3.425782	-0.174944
C	1.220104	0.856763	-0.328881
C	-0.409011	-1.993783	0.244804
C	-0.647225	-3.561805	-1.708713
C	0.357349	-4.334472	0.478731
C	-2.080203	-3.813072	0.329683
C	2.124382	0.996150	0.720214
C	1.721428	0.544648	-1.586282
C	0.669988	-3.179333	-2.369302
C	3.483926	0.822684	0.528868
C	3.077222	0.364157	-1.803541
C	3.948412	0.506306	-0.737113
H	-2.977002	1.142054	-2.047998
H	-3.679996	-0.295975	-1.324207
H	-3.422887	-0.646690	1.254771
H	-2.546307	0.565092	2.178313
H	-5.449588	1.345758	-1.775183
H	-4.602524	2.579401	-0.867600
H	-4.335435	2.222637	1.762341
H	-5.020904	0.772566	2.461848
H	-6.384917	1.612270	0.535046
H	-5.781659	-0.007048	0.254186
H	-0.878359	-4.605374	-1.941635
H	-1.458589	-2.975336	-2.144987
H	0.194190	-5.363648	0.155576
H	0.282828	-4.310249	1.565181
H	1.377583	-4.057882	0.218517
H	-2.867564	-3.230816	-0.148719
H	-2.167678	-3.687149	1.409895
H	-2.265123	-4.864668	0.107187
H	1.033580	0.456648	-2.417472
H	0.592093	-3.277530	-3.451985
H	0.955276	-2.147225	-2.159047
H	1.492796	-3.816059	-2.046529
H	4.169999	0.930984	1.356415
H	3.450348	0.126894	-2.789479

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	1.717874
Cl2	C27	1.725575
O3	C15	1.351315
O3	C7	1.422868
O4	C13	1.345948
O4	C18	1.373321
O5	C15	1.190602
O6	C18	1.188263
C7	C8	1.529580
C7	C13	1.500523
C7	C9	1.530821
C8	H28	1.092862
C8	C10	1.524856
C8	H29	1.094122
C9	H31	1.092744
C9	H30	1.094639
C9	C11	1.525683
C10	H33	1.092799
C10	H32	1.091959
C10	C12	1.524894
C11	H35	1.091955
C11	H34	1.092624
C11	C12	1.524607
C12	H36	1.091850
C12	H37	1.095714
C13	C14	1.330262
C14	C15	1.479420
C14	C17	1.462336
C16	C19	1.540162
C16	C20	1.526907
C16	C18	1.516858
C16	C21	1.536896
C17	C23	1.389172
C17	C22	1.392030
C19	C24	1.522404
C19	H38	1.093943
C19	H39	1.092059
C20	H40	1.090987
C20	H42	1.088619
C20	H41	1.089272
C21	H45	1.090667
C21	H44	1.091039
C21	H43	1.089875
C22	C25	1.383858
C23	C26	1.384903
C23	H46	1.082477
C24	H48	1.091258
C24	H49	1.089319
C24	H47	1.089914
C25	H50	1.080398
C25	C27	1.385117
C26	H51	1.080551
C26	C27	1.384358

Total SCF energy

	Value	Units
Total Energy	-2036.15974050	Eh
Nuclear Repulsion	3004.92043845	Eh
Electronic Energy	-5041.08017895	Eh
One Electron Energy	-8767.88933393	Eh
Two Electron Energy	3726.80915498	Eh
Potential Energy	-4066.19317245	Eh
Kinetic Energy	2030.03343196	Eh
Virial Ratio	2.00301784
Dispersion correction	-0.032199641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.47460	45.93153	-1.54307
y	-31.39785	29.05720	-2.34065
z	-10.46168	9.58515	-0.87653
μ [Debye]			7.46615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.1597405	Eh
Final Single Point Energy	-2036.19194014
Nuclear Repulsion	3004.92043845	Eh
Dispersion correction	-0.032199641	Eh

Report data

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