Kinoprene_CONF196_water

Title:	Kinoprene_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350016
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_CONF196_water
O	4.364647	-3.508974	-0.017624
O	4.407683	-1.855978	1.486286
C	-2.595858	0.802280	-0.476228
C	-3.982644	0.815901	-1.122931
C	-4.580185	2.197462	-1.378675
C	-4.744540	3.034957	-0.116013
C	-5.529329	4.333215	-0.308446
C	-2.160694	-0.651840	-0.241442
C	-1.569007	1.557707	-1.309652
C	-5.758380	5.017170	1.034517
C	-4.834610	5.285563	-1.275569
C	-0.875108	-0.763259	0.501753
C	0.197767	-1.430723	0.063079
C	1.473124	-1.530596	0.766188
C	1.601615	-0.816870	2.073080
C	2.433691	-2.277988	0.178316
C	3.800905	-2.484778	0.647366
C	5.724566	-3.812186	0.278731
C	6.635275	-2.842058	-0.315887
C	7.394974	-2.060073	-0.819491
H	-2.662039	1.284336	0.506007
H	-3.928474	0.271535	-2.072384
H	-4.670097	0.247999	-0.486698
H	-3.972958	2.733561	-2.112555
H	-5.561058	2.063829	-1.846526
H	-3.761820	3.281672	0.302153
H	-5.250571	2.427624	0.643100
H	-6.508840	4.075943	-0.729602
H	-2.094014	-1.180212	-1.197423
H	-2.942365	-1.150521	0.343278
H	-0.579114	1.532721	-0.851135
H	-1.479342	1.123604	-2.308991
H	-1.839273	2.607735	-1.428530
H	-4.809430	5.295262	1.499873
H	-6.287075	4.364012	1.731484
H	-6.349530	5.928111	0.923725
H	-3.829402	5.532190	-0.923359
H	-4.738974	4.863576	-2.276721
H	-5.387698	6.221782	-1.371827
H	-0.840688	-0.249491	1.458492
H	0.141869	-1.935018	-0.897409
H	0.796106	-1.120751	2.742961
H	1.498142	0.260042	1.928039
H	2.543122	-1.000422	2.575672
H	2.185521	-2.787069	-0.745979
H	5.902870	-4.798475	-0.148940
H	5.892720	-3.884643	1.355226
H	8.062115	-1.367853	-1.283143

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	1.344989
O1	C18	1.424480
O2	C17	1.211345
C3	H21	1.096149
C3	C8	1.535890
C3	C4	1.530224
C3	C9	1.523052
C4	H23	1.095398
C4	C5	1.526817
C4	H22	1.095778
C5	C6	1.524049
C5	H24	1.093026
C5	H25	1.094922
C6	C7	1.529182
C6	H26	1.096116
C6	H27	1.095981
C7	C10	1.524404
C7	C11	1.524771
C7	H28	1.096815
C8	H30	1.096171
C8	H29	1.094314
C8	C12	1.489122
C9	H33	1.090750
C9	H31	1.091215
C9	H32	1.093235
C10	H34	1.092885
C10	H36	1.091580
C10	H35	1.091740
C11	H37	1.093307
C11	H38	1.090653
C11	H39	1.091640
C12	H40	1.086504
C12	C13	1.337536
C13	C14	1.459751
C13	H41	1.086267
C14	C15	1.494617
C14	C16	1.351620
C15	H43	1.091551
C15	H44	1.082925
C15	H42	1.090839
C16	C17	1.460152
C16	H45	1.084008
C18	H47	1.091956
C18	H46	1.089707
C18	C19	1.457433
C19	C20	1.200941
C20	H48	1.067342

Solvation input


CPCM Dielectric	-0.02665595Eh
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	-853.23404375	Eh
Nuclear Repulsion	1413.92423753	Eh
Electronic Energy	-2267.15828128	Eh
One Electron Energy	-3962.29273888	Eh
Two Electron Energy	1695.13445760	Eh
Potential Energy	-1702.39052989	Eh
Kinetic Energy	849.15648614	Eh
Virial Ratio	2.00480189
Dispersion correction	-0.018896623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.31279	45.80196	-1.51083
y	32.26606	-32.42555	-0.15948
z	-4.06699	3.67205	-0.39495
μ [Debye]			3.98993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23404375	Eh
Final Single Point Energy	-853.25294037
CPCM Dielectric	-0.02665595	Eh
Nuclear Repulsion	1413.92423753	Eh
Dispersion correction	-0.018896623	Eh

Report data

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