Spirodiclofen_CONF128_octanol

Title:	Spirodiclofen_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347077
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_CONF128_octanol
Cl	1.400956	1.682689	2.424936
Cl	5.735708	0.173183	-0.344372
O	-2.089899	2.304547	0.077157
O	-1.076065	-1.112838	0.226676
O	-0.220089	3.494598	-0.137596
O	-0.860559	-1.473402	-1.963844
C	-2.481375	0.925333	0.171135
C	-3.427292	0.602391	-0.985118
C	-3.149055	0.692366	1.526969
C	-4.748568	1.354098	-0.857790
C	-4.471601	1.442664	1.641857
C	-5.410023	1.099733	0.491124
C	-1.160998	0.224061	0.068319
C	-0.158895	1.087884	-0.064335
C	-0.763187	2.426876	-0.050439
C	-0.779756	-3.378812	-0.468056
C	1.285096	0.853854	-0.141746
C	-0.880398	-1.918072	-0.852807
C	0.126109	-4.098758	-1.479731
C	-0.268024	-3.571275	0.959552
C	-2.205840	-3.944849	-0.580237
C	2.104712	1.109390	0.955274
C	1.882510	0.389037	-1.308604
C	1.591476	-3.689830	-1.448268
C	3.473145	0.903853	0.908552
C	3.248193	0.172548	-1.383797
C	4.029188	0.433543	-0.270239
H	-2.936753	0.829845	-1.934252
H	-3.620954	-0.474195	-0.973529
H	-3.326940	-0.381233	1.635542
H	-2.461141	0.983696	2.324924
H	-5.408864	1.041583	-1.669444
H	-4.582666	2.426389	-0.994022
H	-4.288033	2.520478	1.662504
H	-4.935374	1.192969	2.598347
H	-6.330506	1.682022	0.572832
H	-5.700636	0.045939	0.560260
H	0.049058	-5.169284	-1.271270
H	-0.273680	-3.960217	-2.486318
H	-0.983730	-3.222724	1.703974
H	0.679179	-3.062987	1.141429
H	-0.109600	-4.635939	1.138708
H	-2.196518	-4.998804	-0.298793
H	-2.589668	-3.872994	-1.598861
H	-2.901707	-3.430692	0.084920
H	1.268815	0.199335	-2.178261
H	1.730232	-2.618188	-1.601830
H	2.071087	-3.952407	-0.505002
H	2.141540	-4.199895	-2.239970
H	4.090859	1.104807	1.772953
H	3.690749	-0.190296	-2.301165

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	1.727383
Cl2	C27	1.727858
O3	C7	1.436773
O3	C15	1.338436
O4	C13	1.348922
O4	C18	1.360871
O5	C15	1.201075
O6	C18	1.196883
C7	C9	1.529168
C7	C13	1.498582
C7	C8	1.528389
C8	H29	1.093927
C8	H28	1.092346
C8	C10	1.525466
C9	C11	1.524885
C9	H31	1.093083
C9	H30	1.093639
C10	C12	1.523743
C10	H33	1.093568
C10	H32	1.091988
C11	C12	1.523950
C11	H34	1.093529
C11	H35	1.091928
C12	H36	1.092257
C12	H37	1.095316
C13	C14	1.329661
C14	C15	1.469102
C14	C17	1.464880
C16	C20	1.528717
C16	C19	1.537010
C16	C21	1.538408
C16	C18	1.513910
C17	C23	1.390869
C17	C22	1.393026
C19	H38	1.093352
C19	H39	1.091898
C19	C24	1.521681
C20	H42	1.091194
C20	H41	1.090243
C20	H40	1.089902
C21	H43	1.090926
C21	H44	1.090909
C21	H45	1.091340
C22	C25	1.384571
C23	C26	1.384779
C23	H46	1.081162
C24	H47	1.091444
C24	H49	1.090655
C24	H48	1.090286
C25	H50	1.081269
C25	C27	1.385613
C26	C27	1.384949
C26	H51	1.081238

Solvation input


CPCM Dielectric	-0.02952434Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2036.18722317	Eh
Nuclear Repulsion	2987.67615947	Eh
Electronic Energy	-5023.86338264	Eh
One Electron Energy	-8733.04442304	Eh
Two Electron Energy	3709.18104039	Eh
Potential Energy	-4066.15892318	Eh
Kinetic Energy	2029.97170000	Eh
Virial Ratio	2.00306188
Dispersion correction	-0.032099268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.36848	42.89660	-1.47188
y	-32.70140	29.25575	-3.44565
z	-7.47444	7.84440	0.36996
μ [Debye]			9.57007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18722317	Eh
Final Single Point Energy	-2036.21932244
CPCM Dielectric	-0.02952434	Eh
Nuclear Repulsion	2987.67615947	Eh
Dispersion correction	-0.032099268	Eh

Report data

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