Spirodiclofen_CONF198_gas

Title:	Spirodiclofen_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347104
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_CONF198_gas
Cl	0.950528	-0.131268	2.445824
Cl	5.539730	-0.373114	-0.292320
O	-2.130924	2.373339	-0.043556
O	-1.291474	-1.092443	0.032060
O	-0.189917	3.472119	-0.223996
O	-0.586909	-1.236442	-2.088155
C	-2.581508	1.021233	0.023682
C	-3.475505	0.732918	-1.183898
C	-3.342056	0.811842	1.334568
C	-4.760308	1.554267	-1.138347
C	-4.629568	1.629553	1.373792
C	-5.514311	1.332809	0.167866
C	-1.296129	0.254704	-0.018966
C	-0.249997	1.069561	-0.078771
C	-0.784430	2.443486	-0.126413
C	-0.563481	-3.240763	-0.721338
C	1.172061	0.733029	-0.111999
C	-0.801273	-1.780631	-1.050951
C	0.722001	-3.268357	0.143518
C	-1.757046	-3.825251	0.041930
C	-0.361320	-4.000972	-2.030595
C	1.817010	0.159719	0.980628
C	1.925149	0.974047	-1.257227
C	1.216697	-4.659515	0.512638
C	3.158403	-0.185351	0.935669
C	3.265283	0.642396	-1.326289
C	3.871299	0.058275	-0.225068
H	-2.918755	0.920623	-2.104418
H	-3.725659	-0.332548	-1.178110
H	-3.577925	-0.252660	1.427237
H	-2.690865	1.065089	2.174697
H	-5.387854	1.283680	-1.989976
H	-4.522437	2.614419	-1.254736
H	-4.385852	2.694419	1.400709
H	-5.164103	1.411947	2.300722
H	-6.409953	1.956620	0.196339
H	-5.860673	0.294423	0.216739
H	1.517745	-2.742546	-0.393176
H	0.545367	-2.703520	1.061287
H	-1.887744	-3.371406	1.023274
H	-1.615403	-4.895600	0.188053
H	-2.686424	-3.701264	-0.516375
H	-1.227590	-3.905997	-2.685457
H	-0.220928	-5.062487	-1.830371
H	0.509122	-3.643332	-2.579136
H	1.441321	1.418409	-2.115983
H	2.101434	-4.576506	1.143518
H	0.475360	-5.227157	1.075099
H	1.499997	-5.246261	-0.360520
H	3.638281	-0.629200	1.795921
H	3.832433	0.832257	-2.226250

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	1.726923
Cl2	C27	1.724610
O3	C15	1.350863
O3	C7	1.426793
O4	C13	1.348121
O4	C18	1.373613
O5	C15	1.192080
O6	C18	1.190750
C7	C9	1.529935
C7	C13	1.497192
C7	C8	1.529904
C8	H29	1.094453
C8	H28	1.092044
C8	C10	1.525584
C9	C11	1.525738
C9	H31	1.092703
C9	H30	1.094251
C10	C12	1.524387
C10	H33	1.092727
C10	H32	1.091926
C11	C12	1.524823
C11	H34	1.092731
C11	H35	1.091915
C12	H36	1.091845
C12	H37	1.095719
C13	C14	1.327389
C14	C15	1.474977
C14	C17	1.461714
C16	C21	1.527397
C16	C19	1.549581
C16	C18	1.515644
C16	C20	1.532580
C17	C22	1.392292
C17	C23	1.391682
C19	C24	1.521938
C19	H39	1.092035
C19	H38	1.094407
C20	H40	1.089079
C20	H41	1.089524
C20	H42	1.091247
C21	H44	1.089318
C21	H45	1.089253
C21	H43	1.090086
C22	C25	1.385796
C23	H46	1.081207
C23	C26	1.382288
C24	H49	1.089465
C24	H47	1.089798
C24	H48	1.090028
C25	H50	1.080425
C25	C27	1.383794
C26	H51	1.080572
C26	C27	1.386052

Total SCF energy

	Value	Units
Total Energy	-2036.16032650	Eh
Nuclear Repulsion	3017.36677625	Eh
Electronic Energy	-5053.52710274	Eh
One Electron Energy	-8792.45663003	Eh
Two Electron Energy	3738.92952729	Eh
Potential Energy	-4066.18996133	Eh
Kinetic Energy	2030.02963484	Eh
Virial Ratio	2.00302000
Dispersion correction	-0.033051494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.77978	40.76456	-1.01522
y	-25.02844	22.99111	-2.03733
z	-7.29030	7.42205	0.13175
μ [Debye]			5.79550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.1603265	Eh
Final Single Point Energy	-2036.19337799
Nuclear Repulsion	3017.36677625	Eh
Dispersion correction	-0.033051494	Eh

Report data

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