Kinoprene_CONF72_water

Title:	Kinoprene_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349892
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_CONF72_water
O	3.832683	-0.782482	1.379557
O	3.488047	-1.574961	-0.681525
C	-4.279287	-0.453841	0.246364
C	-3.868724	1.015639	0.389806
C	-2.855522	1.531139	-0.627593
C	-2.594628	3.024533	-0.468640
C	-1.452925	3.570711	-1.326089
C	-3.240682	-1.435566	0.812692
C	-5.614678	-0.694672	0.943040
C	-1.710054	3.384523	-2.817054
C	-1.208966	5.041475	-1.008977
C	-1.930570	-1.446446	0.105828
C	-0.744430	-1.313900	0.710273
C	0.547798	-1.334232	0.034730
C	0.550788	-1.486988	-1.452575
C	1.643716	-1.188678	0.813385
C	3.037267	-1.213611	0.383486
C	5.236201	-0.778351	1.138240
C	5.793776	-2.124702	1.126456
C	6.270408	-3.227074	1.137322
H	-4.407716	-0.674260	-0.820472
H	-4.770377	1.631980	0.303265
H	-3.491438	1.184051	1.405447
H	-1.908205	0.995179	-0.532523
H	-3.226164	1.318306	-1.634861
H	-2.367843	3.231259	0.583194
H	-3.511503	3.582466	-0.694713
H	-0.544735	3.013200	-1.066106
H	-3.665035	-2.443962	0.738341
H	-3.093498	-1.237715	1.878864
H	-6.399583	-0.065064	0.521411
H	-5.936259	-1.733338	0.848452
H	-5.546893	-0.466021	2.009377
H	-1.794425	2.333050	-3.094760
H	-0.900249	3.811027	-3.412177
H	-2.635790	3.881974	-3.118149
H	-0.990061	5.192504	0.049898
H	-0.367813	5.439979	-1.579351
H	-2.086587	5.645511	-1.252841
H	-1.978665	-1.585376	-0.970537
H	-0.719861	-1.175061	1.787343
H	1.529766	-1.359105	-1.897228
H	-0.122451	-0.756450	-1.903263
H	0.176639	-2.473406	-1.733177
H	1.493443	-1.033342	1.875493
H	5.669295	-0.206499	1.958321
H	5.478241	-0.256972	0.209764
H	6.690543	-4.208029	1.142871

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	1.424119
O1	C17	1.345629
O2	C17	1.211621
C3	C4	1.532485
C3	H21	1.096913
C3	C8	1.537274
C3	C9	1.525328
C4	C5	1.525588
C4	H22	1.095602
C4	H23	1.096464
C5	C6	1.524322
C5	H25	1.094195
C5	H24	1.092566
C6	C7	1.528730
C6	H27	1.096840
C6	H26	1.095683
C7	H28	1.096913
C7	C11	1.524212
C7	C10	1.524388
C8	H29	1.096570
C8	H30	1.094318
C8	C12	1.488680
C9	H33	1.092681
C9	H32	1.091416
C9	H31	1.090987
C10	H34	1.090795
C10	H36	1.093208
C10	H35	1.091724
C11	H37	1.091763
C11	H38	1.091637
C11	H39	1.092954
C12	H40	1.086359
C12	C13	1.337853
C13	H41	1.086259
C13	C14	1.458295
C14	C15	1.495132
C14	C16	1.352230
C15	H42	1.082806
C15	H44	1.091671
C15	H43	1.090897
C16	C17	1.458568
C16	H45	1.083875
C18	H46	1.089549
C18	H47	1.092011
C18	C19	1.457288
C19	C20	1.201050
C20	H48	1.067154

Solvation input


CPCM Dielectric	-0.02687890Eh
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	-853.23251264	Eh
Nuclear Repulsion	1479.03105655	Eh
Electronic Energy	-2332.26356918	Eh
One Electron Energy	-4092.54125808	Eh
Two Electron Energy	1760.27768890	Eh
Potential Energy	-1702.39335667	Eh
Kinetic Energy	849.16084403	Eh
Virial Ratio	2.00479493
Dispersion correction	-0.019626464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.90663	35.52750	-1.37913
y	20.74063	-20.35262	0.38801
z	-8.28648	8.76166	0.47518
μ [Debye]			3.83665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23251264	Eh
Final Single Point Energy	-853.2521391
CPCM Dielectric	-0.0268789	Eh
Nuclear Repulsion	1479.03105655	Eh
Dispersion correction	-0.019626464	Eh

Report data

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