Kinoprene_CONF505_water

Title:	Kinoprene_CONF505_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349933
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_CONF505_water
O	4.614666	-1.341681	0.329543
O	3.625952	-2.997190	1.459617
C	-3.084808	0.335109	-0.770916
C	-2.198955	1.505134	-0.341904
C	-2.932952	2.724991	0.211531
C	-3.918320	3.351157	-0.768330
C	-4.605058	4.623208	-0.267586
C	-2.242708	-0.776653	-1.425311
C	-3.935292	-0.193509	0.378424
C	-3.614450	5.756023	-0.020987
C	-5.675233	5.067848	-1.258708
C	-1.257697	-1.415203	-0.506458
C	0.067231	-1.276618	-0.627314
C	1.067035	-1.885636	0.244203
C	0.580920	-2.771003	1.345831
C	2.357773	-1.578718	-0.014229
C	3.541297	-2.070566	0.683858
C	5.872944	-1.717480	0.880405
C	6.401999	-2.920529	0.250330
C	6.863093	-3.891942	-0.284194
H	-3.764308	0.683180	-1.555487
H	-1.489410	1.154671	0.414757
H	-1.592568	1.819213	-1.198957
H	-3.456730	2.462826	1.136376
H	-2.178381	3.461951	0.498855
H	-4.693138	2.619559	-1.018691
H	-3.400228	3.575968	-1.709166
H	-5.098656	4.388439	0.683231
H	-1.722501	-0.363994	-2.293621
H	-2.924589	-1.547626	-1.798810
H	-4.661371	0.549648	0.710610
H	-4.496376	-1.081286	0.080188
H	-3.327078	-0.461413	1.245285
H	-2.887185	5.512173	0.754039
H	-4.127546	6.666722	0.293696
H	-3.058846	5.990971	-0.932857
H	-6.421760	4.287964	-1.420428
H	-6.199775	5.958922	-0.908929
H	-5.233406	5.307529	-2.229282
H	-1.667468	-2.016278	0.299401
H	0.452639	-0.666491	-1.439661
H	0.064439	-3.638430	0.930822
H	-0.147402	-2.238117	1.958833
H	1.370792	-3.127152	1.995184
H	2.560183	-0.884686	-0.821775
H	5.812771	-1.845552	1.963099
H	6.538485	-0.877096	0.685620
H	7.261100	-4.768709	-0.744931

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	C18	1.424057
O1	C17	1.344966
O2	C17	1.211446
C3	H21	1.094726
C3	C4	1.528969
C3	C8	1.540578
C3	C9	1.524383
C4	C5	1.527447
C4	H22	1.094904
C4	H23	1.095852
C5	H25	1.093180
C5	C6	1.524192
C5	H24	1.094720
C6	C7	1.529859
C6	H27	1.097329
C6	H26	1.094650
C7	H28	1.096726
C7	C10	1.524921
C7	C11	1.524894
C8	H30	1.094926
C8	C12	1.490733
C8	H29	1.093099
C9	H32	1.091745
C9	H31	1.090789
C9	H33	1.092312
C10	H35	1.091634
C10	H34	1.090432
C10	H36	1.093345
C11	H38	1.091560
C11	H39	1.093011
C11	H37	1.091639
C12	C13	1.337627
C12	H40	1.085639
C13	H41	1.086601
C13	C14	1.459470
C14	C15	1.494579
C14	C16	1.351662
C15	H44	1.082774
C15	H43	1.090959
C15	H42	1.091519
C16	H45	1.083873
C16	C17	1.459441
C18	H46	1.091902
C18	H47	1.089556
C18	C19	1.457471
C19	C20	1.200819
C20	H48	1.067431

Solvation input


CPCM Dielectric	-0.02657696Eh
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	-853.23243238	Eh
Nuclear Repulsion	1431.37814412	Eh
Electronic Energy	-2284.61057650	Eh
One Electron Energy	-3997.21093819	Eh
Two Electron Energy	1712.60036168	Eh
Potential Energy	-1702.39130312	Eh
Kinetic Energy	849.15887075	Eh
Virial Ratio	2.00479717
Dispersion correction	-0.019239331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.59072	44.45233	-1.13839
y	29.31121	-28.40178	0.90942
z	-3.80356	3.31599	-0.48757
μ [Debye]			3.90537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23243238	Eh
Final Single Point Energy	-853.25167171
CPCM Dielectric	-0.02657696	Eh
Nuclear Repulsion	1431.37814412	Eh
Dispersion correction	-0.019239331	Eh

Report data

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