Spirodiclofen_CONF42_gas

Title:	Spirodiclofen_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347101
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_CONF42_gas
Cl	1.063580	0.004072	2.506618
Cl	5.819634	0.514270	0.117055
O	-2.092990	2.389026	-0.154527
O	-0.965233	-0.979509	0.156535
O	-0.252378	3.652069	-0.286499
O	-0.184208	-1.206924	-1.929930
C	-2.422521	1.005153	-0.048372
C	-3.208748	0.587005	-1.292506
C	-3.242377	0.781000	1.223460
C	-4.564849	1.282569	-1.359937
C	-4.599875	1.472654	1.148258
C	-5.375638	1.042293	-0.091746
C	-1.072931	0.357649	0.023021
C	-0.101705	1.262665	-0.023234
C	-0.756848	2.578082	-0.169605
C	-0.226614	-3.156205	-0.484973
C	1.345766	1.080022	0.032531
C	-0.440679	-1.708040	-0.880821
C	-1.426224	-3.717233	0.300633
C	0.037747	-3.976059	-1.746814
C	1.018825	-3.199943	0.416098
C	1.979338	0.493481	1.125752
C	2.144056	1.510819	-1.024059
C	-2.765711	-3.681014	-0.420900
C	3.352658	0.311305	1.159912
C	3.515665	1.342996	-1.012425
C	4.110227	0.736686	0.082810
H	-2.614669	0.788961	-2.186160
H	-3.361466	-0.496037	-1.256010
H	-3.384993	-0.296238	1.353185
H	-2.672362	1.130816	2.087595
H	-5.108874	0.918813	-2.233976
H	-4.420237	2.355312	-1.510272
H	-4.458544	2.556274	1.138997
H	-5.168680	1.243668	2.051768
H	-6.325887	1.577325	-0.145334
H	-5.624605	-0.022009	-0.014669
H	-1.181874	-4.753915	0.549513
H	-1.512549	-3.196622	1.256385
H	0.179669	-5.023185	-1.475806
H	0.936725	-3.639532	-2.260875
H	-0.783955	-3.923248	-2.459893
H	1.242815	-4.237622	0.667930
H	0.870454	-2.654716	1.347250
H	1.893593	-2.785474	-0.086789
H	1.673903	1.978332	-1.877924
H	-3.545536	-4.112720	0.206209
H	-3.077640	-2.662944	-0.659688
H	-2.749921	-4.248027	-1.351320
H	3.822268	-0.143726	2.020014
H	4.116637	1.679771	-1.844908

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	1.727693
Cl2	C27	1.724156
O3	C7	1.426522
O3	C15	1.349535
O4	C18	1.371868
O4	C13	1.348116
O5	C15	1.192310
O6	C18	1.190598
C7	C9	1.529694
C7	C13	1.498583
C7	C8	1.529990
C8	H29	1.094365
C8	H28	1.091940
C8	C10	1.525571
C9	H31	1.092711
C9	C11	1.525399
C9	H30	1.094354
C10	C12	1.524277
C10	H33	1.092836
C10	H32	1.091891
C11	C12	1.524673
C11	H34	1.092837
C11	H35	1.091927
C12	H36	1.091835
C12	H37	1.095748
C13	C14	1.328335
C14	C17	1.460014
C14	C15	1.476807
C16	C21	1.537843
C16	C20	1.527838
C16	C18	1.516477
C16	C19	1.539803
C17	C22	1.393046
C17	C23	1.392564
C19	H39	1.091764
C19	H38	1.093781
C19	C24	1.521889
C20	H41	1.088885
C20	H40	1.090899
C20	H42	1.089250
C21	H43	1.091040
C21	H44	1.089188
C21	H45	1.090825
C22	C25	1.385772
C23	C26	1.381887
C23	H46	1.081063
C24	H48	1.091231
C24	H49	1.089695
C24	H47	1.089845
C25	C27	1.383838
C25	H50	1.080445
C26	H51	1.080561
C26	C27	1.385877

Total SCF energy

	Value	Units
Total Energy	-2036.16185951	Eh
Nuclear Repulsion	3017.35637931	Eh
Electronic Energy	-5053.51823883	Eh
One Electron Energy	-8792.39241431	Eh
Two Electron Energy	3738.87417549	Eh
Potential Energy	-4066.18713904	Eh
Kinetic Energy	2030.02527952	Eh
Virial Ratio	2.00302291
Dispersion correction	-0.033183910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.70473	46.71560	-0.98913
y	-27.29660	25.24319	-2.05341
z	-10.51737	10.69197	0.17460
μ [Debye]			5.81030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.16185951	Eh
Final Single Point Energy	-2036.19504342
Nuclear Repulsion	3017.35637931	Eh
Dispersion correction	-0.033183910	Eh

Report data

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