Kinoprene_CONF534_water

Title:	Kinoprene_CONF534_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349926
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF534_water
O	4.961340	-1.934743	1.112128
O	3.838181	-3.648993	0.219912
C	-2.268287	0.710589	-1.243813
C	-2.836554	2.122765	-1.412475
C	-3.971047	2.503493	-0.467916
C	-4.477555	3.917309	-0.731090
C	-5.683193	4.337280	0.110516
C	-1.640000	0.523111	0.148940
C	-3.305085	-0.365998	-1.547150
C	-5.362819	4.365417	1.600799
C	-6.199743	5.696852	-0.345328
C	-0.780750	-0.692258	0.230935
C	0.542325	-0.648775	0.424809
C	1.435783	-1.802623	0.442896
C	0.828690	-3.157119	0.264884
C	2.749444	-1.544468	0.629534
C	3.847018	-2.505901	0.620756
C	6.147349	-2.724188	1.125504
C	6.709917	-2.887118	-0.208756
C	7.188782	-2.996239	-1.304482
H	-1.460897	0.612378	-1.978032
H	-2.020094	2.843249	-1.292824
H	-3.183684	2.230960	-2.445807
H	-4.803847	1.801235	-0.577439
H	-3.632938	2.417013	0.568350
H	-4.744194	4.001381	-1.790550
H	-3.662685	4.633237	-0.568077
H	-6.479692	3.601253	-0.053087
H	-2.439138	0.449946	0.894590
H	-1.046704	1.406053	0.402675
H	-2.860409	-1.361763	-1.577807
H	-4.097424	-0.387420	-0.796507
H	-3.774336	-0.193613	-2.517686
H	-4.539493	5.053851	1.808753
H	-5.077353	3.384624	1.982890
H	-6.224395	4.699420	2.182112
H	-5.441274	6.471480	-0.206529
H	-6.470316	5.688408	-1.403029
H	-7.084514	5.998873	0.218241
H	-1.276120	-1.649183	0.098050
H	1.015225	0.320405	0.556973
H	0.014372	-3.295897	0.977014
H	1.534722	-3.967427	0.399163
H	0.391909	-3.248750	-0.731289
H	3.043804	-0.515391	0.800018
H	5.972601	-3.697320	1.589001
H	6.850019	-2.181396	1.757059
H	7.607082	-3.098286	-2.281052

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C17	1.345132
O1	C18	1.424788
O2	C17	1.211368
C3	C4	1.531540
C3	C9	1.525124
C3	H21	1.095720
C3	C8	1.539368
C4	H22	1.095454
C4	H23	1.095436
C4	C5	1.524539
C5	H25	1.093455
C5	H24	1.094860
C5	C6	1.524692
C6	H26	1.095728
C6	H27	1.096877
C6	C7	1.529130
C7	H28	1.096774
C7	C10	1.524590
C7	C11	1.524157
C8	H30	1.093603
C8	C12	1.490690
C8	H29	1.095431
C9	H32	1.091662
C9	H31	1.090974
C9	H33	1.091720
C10	H34	1.093184
C10	H36	1.091694
C10	H35	1.090614
C11	H37	1.092973
C11	H38	1.091793
C11	H39	1.091626
C12	C13	1.337911
C12	H40	1.085705
C13	H41	1.086467
C13	C14	1.459438
C14	C16	1.351733
C14	C15	1.494961
C15	H42	1.090643
C15	H43	1.083103
C15	H44	1.091574
C16	H45	1.083841
C16	C17	1.459143
C18	H47	1.089601
C18	H46	1.091949
C18	C19	1.457147
C19	C20	1.200764
C20	H48	1.067276

Solvation input


CPCM Dielectric	-0.02692343Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.23305293	Eh
Nuclear Repulsion	1403.65399673	Eh
Electronic Energy	-2256.88704966	Eh
One Electron Energy	-3941.71148877	Eh
Two Electron Energy	1684.82443911	Eh
Potential Energy	-1702.38776828	Eh
Kinetic Energy	849.15471535	Eh
Virial Ratio	2.00480282
Dispersion correction	-0.018370999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.56842	49.52635	-1.04207
y	29.83942	-28.84935	0.99007
z	-3.46561	3.76237	0.29676
μ [Debye]			3.73065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23305293	Eh
Final Single Point Energy	-853.25142393
CPCM Dielectric	-0.02692343	Eh
Nuclear Repulsion	1403.65399673	Eh
Dispersion correction	-0.018370999	Eh

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