Kinoprene_CONF134_water

Title:	Kinoprene_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350048
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_CONF134_water
O	3.321837	-1.329400	1.387246
O	2.948230	-1.286668	-0.814417
C	-4.334320	-0.047674	0.091348
C	-3.453690	1.122065	0.554433
C	-2.368460	1.558499	-0.426763
C	-1.483155	2.656778	0.156149
C	-0.232629	3.010384	-0.657212
C	-3.732017	-1.418137	0.460642
C	-5.731974	0.053113	0.692630
C	0.791443	1.878603	-0.668597
C	-0.570835	3.448814	-2.077630
C	-2.399131	-1.661156	-0.151686
C	-1.251340	-1.737262	0.531768
C	0.069210	-1.783555	-0.084025
C	0.141311	-1.992278	-1.563401
C	1.129796	-1.574078	0.728592
C	2.515315	-1.396498	0.312570
C	4.707983	-1.110306	1.143792
C	4.979315	0.237065	0.658164
C	5.209583	1.353728	0.280436
H	-4.431012	-0.001827	-0.999970
H	-4.092464	1.988639	0.755992
H	-2.996164	0.864543	1.517228
H	-1.755152	0.703040	-0.714596
H	-2.846055	1.908815	-1.346851
H	-1.165400	2.358181	1.161366
H	-2.085360	3.561973	0.290841
H	0.233481	3.863737	-0.152075
H	-4.424292	-2.195539	0.120480
H	-3.668956	-1.496662	1.550016
H	-6.363316	-0.782002	0.383757
H	-5.690419	0.048966	1.784437
H	-6.228440	0.974936	0.385801
H	1.720527	2.194668	-1.147046
H	0.427761	1.008120	-1.217939
H	1.038183	1.552483	0.344038
H	-1.311260	4.251528	-2.084426
H	0.316138	3.815602	-2.597512
H	-0.973370	2.624055	-2.669477
H	-2.386370	-1.717158	-1.236292
H	-1.278206	-1.653183	1.614529
H	1.132285	-2.259076	-1.909438
H	-0.164820	-1.084279	-2.088569
H	-0.546813	-2.780294	-1.867979
H	0.946607	-1.469477	1.791700
H	5.109531	-1.851897	0.449930
H	5.197620	-1.261760	2.105310
H	5.422230	2.334401	-0.083327

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	1.424315
O1	C17	1.345328
O2	C17	1.212261
C3	C8	1.541855
C3	H21	1.096552
C3	C9	1.524839
C3	C4	1.535658
C4	H23	1.096641
C4	H22	1.095267
C4	C5	1.526743
C5	H24	1.091240
C5	C6	1.526358
C5	H25	1.094249
C6	H27	1.095523
C6	H26	1.095714
C6	C7	1.533104
C7	C11	1.524530
C7	H28	1.095734
C7	C10	1.526362
C8	H30	1.094019
C8	C12	1.486805
C8	H29	1.095130
C9	H32	1.092605
C9	H31	1.091518
C9	H33	1.091045
C10	H35	1.091688
C10	H34	1.091791
C10	H36	1.092092
C11	H38	1.091573
C11	H37	1.092074
C11	H39	1.092037
C12	H40	1.086126
C12	C13	1.338031
C13	H41	1.086353
C13	C14	1.457805
C14	C15	1.495766
C14	C16	1.352431
C15	H42	1.083029
C15	H44	1.089611
C15	H43	1.092694
C16	C17	1.457488
C16	H45	1.083835
C18	C19	1.457691
C18	H47	1.089587
C18	H46	1.092082
C19	C20	1.201099
C20	H48	1.067362

Solvation input


CPCM Dielectric	-0.02767366Eh
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	-853.23022909	Eh
Nuclear Repulsion	1564.79441945	Eh
Electronic Energy	-2418.02464854	Eh
One Electron Energy	-4264.50568651	Eh
Two Electron Energy	1846.48103797	Eh
Potential Energy	-1702.38710314	Eh
Kinetic Energy	849.15687405	Eh
Virial Ratio	2.00479694
Dispersion correction	-0.023686023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.57490	27.25680	-1.31810
y	14.03014	-14.13382	-0.10369
z	-5.77778	6.29629	0.51852
μ [Debye]			3.60989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23022909	Eh
Final Single Point Energy	-853.25391512
CPCM Dielectric	-0.02767366	Eh
Nuclear Repulsion	1564.79441945	Eh
Dispersion correction	-0.023686023	Eh

Report data

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