Spirodiclofen_CONF147_gas

Title:	Spirodiclofen_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347112
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_CONF147_gas
Cl	1.348100	1.849392	2.519289
Cl	5.860458	0.317200	0.074636
O	-2.064223	2.205523	-0.057984
O	-0.875096	-1.156158	0.156202
O	-0.240610	3.498797	-0.118607
O	-0.577428	-1.475138	-2.034822
C	-2.378449	0.815447	-0.004651
C	-3.206620	0.446795	-1.237407
C	-3.151697	0.527270	1.284265
C	-4.567773	1.134915	-1.224858
C	-4.516936	1.207758	1.287885
C	-5.332011	0.826926	0.057186
C	-1.019180	0.182106	0.004586
C	-0.058769	1.096327	-0.031914
C	-0.730022	2.414493	-0.074372
C	-0.342563	-3.379955	-0.574071
C	1.393417	0.912650	-0.009947
C	-0.608359	-1.927837	-0.929794
C	-1.254675	-4.257284	-1.452529
C	1.122077	-3.649561	-0.953398
C	-0.541252	-3.692200	0.908300
C	2.141737	1.236900	1.118826
C	2.067204	0.406320	-1.116638
C	-2.748618	-4.074906	-1.224869
C	3.514571	1.058864	1.154861
C	3.438470	0.216763	-1.103772
C	4.151489	0.546235	0.037035
H	-2.646663	0.691770	-2.141530
H	-3.354211	-0.637651	-1.243826
H	-3.281089	-0.555779	1.371804
H	-2.555137	0.845075	2.142936
H	-5.138914	0.808856	-2.096523
H	-4.435408	2.214699	-1.329031
H	-4.384938	2.291958	1.323591
H	-5.051050	0.931661	2.199317
H	-6.288493	1.353314	0.061946
H	-5.567961	-0.242554	0.092223
H	-1.022018	-4.067817	-2.502258
H	-0.983194	-5.299647	-1.263091
H	1.299627	-3.475162	-2.013958
H	1.369360	-4.689402	-0.735645
H	1.808546	-3.020148	-0.384634
H	-0.368400	-4.757109	1.072049
H	-1.545518	-3.465592	1.263399
H	0.162441	-3.147813	1.537345
H	1.503222	0.161392	-2.006085
H	-3.073143	-3.052898	-1.430597
H	-3.314826	-4.724381	-1.891978
H	-3.046704	-4.321698	-0.206140
H	4.076634	1.314886	2.041352
H	3.945904	-0.175889	-1.973369

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	1.722296
Cl2	C27	1.724658
O3	C7	1.426146
O3	C15	1.350566
O4	C18	1.358685
O4	C13	1.354510
O5	C15	1.190460
O6	C18	1.194563
C7	C9	1.530445
C7	C13	1.499606
C7	C8	1.530183
C8	H29	1.094462
C8	H28	1.091331
C8	C10	1.525255
C9	C11	1.525436
C9	H31	1.092794
C9	H30	1.094258
C10	C12	1.523993
C10	H33	1.092843
C10	H32	1.091932
C11	C12	1.524467
C11	H34	1.092789
C11	H35	1.091886
C12	H36	1.091771
C12	H37	1.095759
C13	C14	1.326470
C14	C17	1.463921
C14	C15	1.479846
C16	C21	1.527874
C16	C18	1.518497
C16	C20	1.536798
C16	C19	1.540566
C17	C23	1.391087
C17	C22	1.392569
C19	H39	1.093668
C19	C24	1.522155
C19	H38	1.091768
C20	H40	1.089370
C20	H41	1.090795
C20	H42	1.091280
C21	H43	1.091202
C21	H45	1.089605
C21	H44	1.089035
C22	C25	1.384799
C23	H46	1.081287
C23	C26	1.384365
C24	H49	1.089757
C24	H47	1.091852
C24	H48	1.089699
C25	C27	1.384914
C25	H50	1.080430
C26	C27	1.385059
C26	H51	1.080677

Total SCF energy

	Value	Units
Total Energy	-2036.16046676	Eh
Nuclear Repulsion	2980.35384471	Eh
Electronic Energy	-5016.51431147	Eh
One Electron Energy	-8718.34548179	Eh
Two Electron Energy	3701.83117033	Eh
Potential Energy	-4066.18172249	Eh
Kinetic Energy	2030.02125573	Eh
Virial Ratio	2.00302421
Dispersion correction	-0.031947846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.10791	48.17949	-0.92842
y	-35.48369	33.07777	-2.40592
z	-11.21188	11.33549	0.12361
μ [Debye]			6.56241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.16046676	Eh
Final Single Point Energy	-2036.19241461
Nuclear Repulsion	2980.35384471	Eh
Dispersion correction	-0.031947846	Eh

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