Kinoprene_CONF82_water

Title:	Kinoprene_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349882
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_CONF82_water
O	3.923571	-2.543064	1.552890
O	3.664731	-2.244949	-0.646633
C	-3.732024	-0.121494	0.047608
C	-2.874163	1.134948	0.199592
C	-3.380213	2.342037	-0.581601
C	-2.439111	3.536281	-0.478716
C	-2.915832	4.795466	-1.204584
C	-3.044855	-1.343841	0.675986
C	-5.118766	0.054417	0.654467
C	-1.981824	5.963635	-0.909759
C	-3.035097	4.579913	-2.709329
C	-1.748711	-1.677591	0.023013
C	-0.576384	-1.756339	0.661903
C	0.708757	-2.044080	0.032823
C	0.722682	-2.272964	-1.444471
C	1.785912	-2.084178	0.848446
C	3.178126	-2.294564	0.461685
C	5.321080	-2.736663	1.362229
C	6.013190	-1.480116	1.108997
C	6.611691	-0.454708	0.926080
H	-3.849784	-0.323861	-1.024359
H	-2.794382	1.386922	1.264091
H	-1.854219	0.916398	-0.133612
H	-3.506872	2.051699	-1.629244
H	-4.371640	2.639770	-0.226099
H	-1.451308	3.257042	-0.865246
H	-2.290850	3.775721	0.580120
H	-3.909589	5.050868	-0.817345
H	-3.717292	-2.203046	0.573442
H	-2.900890	-1.180854	1.748513
H	-5.052031	0.279492	1.721886
H	-5.673717	0.864936	0.181153
H	-5.715338	-0.853091	0.545228
H	-1.910076	6.159604	0.161861
H	-2.324794	6.881838	-1.390425
H	-0.972109	5.759921	-1.275404
H	-3.340846	5.497436	-3.215862
H	-2.076164	4.273859	-3.136242
H	-3.767867	3.812963	-2.962773
H	-1.796382	-1.852244	-1.048486
H	-0.554188	-1.575377	1.732927
H	0.409945	-1.368713	-1.969958
H	0.004962	-3.051057	-1.707675
H	1.691988	-2.566704	-1.827210
H	1.621654	-1.946079	1.910929
H	5.519530	-3.451742	0.561608
H	5.682912	-3.175508	2.291297
H	7.120901	0.467756	0.756177

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	1.344682
O1	C18	1.423680
O2	C17	1.211452
C3	C4	1.528944
C3	H21	1.097239
C3	C8	1.536617
C3	C9	1.523902
C4	C5	1.524275
C4	H22	1.096820
C4	H23	1.095023
C5	C6	1.523968
C5	H25	1.094511
C5	H24	1.094484
C6	C7	1.529606
C6	H27	1.095649
C6	H26	1.096875
C7	H28	1.096694
C7	C10	1.524438
C7	C11	1.524777
C8	H29	1.095865
C8	H30	1.094351
C8	C12	1.489212
C9	H31	1.092930
C9	H32	1.090384
C9	H33	1.091514
C10	H34	1.091751
C10	H35	1.091680
C10	H36	1.093032
C11	H38	1.093378
C11	H37	1.091745
C11	H39	1.090595
C12	C13	1.337435
C12	H40	1.086686
C13	H41	1.086431
C13	C14	1.459494
C14	C15	1.494985
C14	C16	1.351707
C15	H44	1.082740
C15	H43	1.090792
C15	H42	1.091609
C16	H45	1.083938
C16	C17	1.460173
C18	H47	1.089346
C18	H46	1.091657
C18	C19	1.456727
C19	C20	1.201301
C20	H48	1.067287

Solvation input


CPCM Dielectric	-0.02658647Eh
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	-853.23469163	Eh
Nuclear Repulsion	1434.22986690	Eh
Electronic Energy	-2287.46455853	Eh
One Electron Energy	-4003.03079410	Eh
Two Electron Energy	1715.56623556	Eh
Potential Energy	-1702.39216409	Eh
Kinetic Energy	849.15747245	Eh
Virial Ratio	2.00480149
Dispersion correction	-0.018396794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.19317	37.75576	-1.43741
y	27.35683	-27.45958	-0.10275
z	-8.74348	9.27696	0.53349
μ [Debye]			3.90586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23469163	Eh
Final Single Point Energy	-853.25308843
CPCM Dielectric	-0.02658647	Eh
Nuclear Repulsion	1434.2298669	Eh
Dispersion correction	-0.018396794	Eh

Report data

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