Spirodiclofen_CONF26_octanol

Title:	Spirodiclofen_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347063
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_CONF26_octanol
Cl	1.221868	-0.466276	2.046779
Cl	5.780875	0.687508	-0.501565
O	-2.073218	2.564168	0.118910
O	-1.246995	-0.865795	0.082184
O	-0.192537	3.736411	-0.018518
O	0.398669	-1.236503	-1.380757
C	-2.480441	1.193237	0.162258
C	-3.406092	0.910720	-1.021123
C	-3.178174	0.931010	1.497858
C	-4.723196	1.671158	-0.903119
C	-4.491739	1.699072	1.604239
C	-5.412217	1.395194	0.428034
C	-1.172704	0.467897	0.043345
C	-0.145729	1.324569	-0.035639
C	-0.744164	2.668386	0.013578
C	-0.688042	-3.147891	-0.343256
C	1.303325	1.150188	-0.124510
C	-0.399142	-1.682594	-0.612558
C	0.524689	-3.956680	-0.840120
C	-0.944430	-3.402610	1.143830
C	-1.950070	-3.492725	-1.152110
C	2.030304	0.357923	0.760801
C	2.016497	1.815471	-1.121412
C	0.419551	-5.462904	-0.651646
C	3.403419	0.205561	0.657541
C	3.386565	1.681970	-1.249774
C	4.068989	0.872280	-0.356063
H	-2.892532	1.158013	-1.953630
H	-3.608465	-0.163441	-1.044666
H	-3.376364	-0.141283	1.576669
H	-2.502796	1.191188	2.316890
H	-5.371125	1.380114	-1.732524
H	-4.546678	2.744622	-1.014980
H	-4.293496	2.773471	1.652946
H	-4.978289	1.435341	2.545496
H	-6.326376	1.987795	0.505760
H	-5.718245	0.344397	0.468366
H	0.682260	-3.750207	-1.900963
H	1.419381	-3.600570	-0.320869
H	-1.209746	-4.448532	1.295260
H	-1.770902	-2.810558	1.534466
H	-0.060406	-3.197192	1.748931
H	-2.211060	-4.540599	-1.004107
H	-1.800826	-3.332710	-2.221285
H	-2.809851	-2.900934	-0.835559
H	1.484505	2.433746	-1.831708
H	0.338604	-5.751282	0.396655
H	-0.429518	-5.892602	-1.184533
H	1.317101	-5.942618	-1.044186
H	3.939586	-0.420007	1.357765
H	3.911337	2.200602	-2.040069

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	1.728182
Cl2	C27	1.727966
O3	C7	1.430790
O3	C15	1.337289
O4	C13	1.336324
O4	C18	1.366997
O5	C15	1.202497
O6	C18	1.193997
C7	C9	1.529517
C7	C13	1.500145
C7	C8	1.528737
C8	H29	1.093312
C8	H28	1.092917
C8	C10	1.525436
C9	C11	1.525349
C9	H31	1.092997
C9	H30	1.093299
C10	C12	1.524098
C10	H33	1.093616
C10	H32	1.091985
C11	C12	1.524165
C11	H34	1.093621
C11	H35	1.091902
C12	H36	1.092201
C12	H37	1.095196
C13	C14	1.339703
C14	C17	1.462212
C14	C15	1.471866
C16	C20	1.530373
C16	C18	1.517591
C16	C19	1.540042
C16	C21	1.538138
C17	C22	1.392824
C17	C23	1.394643
C19	H38	1.092176
C19	C24	1.521607
C19	H39	1.094034
C20	H42	1.090799
C20	H41	1.089118
C20	H40	1.089622
C21	H43	1.089982
C21	H44	1.091336
C21	H45	1.090708
C22	C25	1.385396
C23	H46	1.081573
C23	C26	1.382529
C24	H48	1.090654
C24	H49	1.090784
C24	H47	1.090252
C25	H50	1.081260
C25	C27	1.383796
C26	H51	1.081171
C26	C27	1.385648

Solvation input


CPCM Dielectric	-0.02877699Eh
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	-2036.18623667	Eh
Nuclear Repulsion	2997.50468910	Eh
Electronic Energy	-5033.69092577	Eh
One Electron Energy	-8753.05453640	Eh
Two Electron Energy	3719.36361063	Eh
Potential Energy	-4066.15818782	Eh
Kinetic Energy	2029.97195115	Eh
Virial Ratio	2.00306127
Dispersion correction	-0.031621996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.03437	45.88462	-2.14976
y	-28.24536	25.31872	-2.92664
z	-5.02227	5.07142	0.04914
μ [Debye]			9.23099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18623667	Eh
Final Single Point Energy	-2036.21785867
CPCM Dielectric	-0.02877699	Eh
Nuclear Repulsion	2997.5046891	Eh
Dispersion correction	-0.031621996	Eh

Report data

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