Kinoprene_CONF345_water

Title:	Kinoprene_CONF345_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349970
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_CONF345_water
O	3.951512	-0.636827	0.750320
O	3.470260	-2.394124	-0.542521
C	-4.016450	-0.274618	-0.013382
C	-3.255025	0.887502	-0.658581
C	-2.717103	1.936839	0.308752
C	-1.765676	2.934218	-0.347358
C	-2.338884	3.747436	-1.510074
C	-3.145974	-1.096488	0.952991
C	-5.283616	0.187493	0.696267
C	-3.565873	4.550280	-1.094529
C	-1.265772	4.666664	-2.082434
C	-1.894103	-1.595584	0.319985
C	-0.663764	-1.236762	0.703946
C	0.579780	-1.697155	0.093567
C	0.478121	-2.676106	-1.031103
C	1.726334	-1.183748	0.593597
C	3.090064	-1.499564	0.180708
C	5.337959	-0.828835	0.488257
C	5.875416	-1.983180	1.195897
C	6.335061	-2.918098	1.793419
H	-4.317665	-0.944381	-0.826965
H	-2.420341	0.484794	-1.242484
H	-3.919741	1.365487	-1.384858
H	-3.545656	2.467541	0.786174
H	-2.172551	1.448332	1.122105
H	-0.882658	2.390445	-0.701530
H	-1.402900	3.631581	0.416424
H	-2.640088	3.055081	-2.304192
H	-3.737499	-1.954064	1.291059
H	-2.910008	-0.510389	1.844927
H	-5.058890	0.810217	1.564447
H	-5.920344	0.770263	0.028001
H	-5.869467	-0.662805	1.050212
H	-3.329329	5.227025	-0.269197
H	-4.388179	3.910285	-0.770265
H	-3.937617	5.158179	-1.921601
H	-0.388854	4.103067	-2.407383
H	-1.635479	5.225598	-2.944182
H	-0.931944	5.393037	-1.337087
H	-2.026156	-2.276065	-0.516447
H	-0.560199	-0.547420	1.537598
H	-0.199588	-2.297064	-1.796745
H	0.052898	-3.615727	-0.673807
H	1.428341	-2.893727	-1.501899
H	1.647227	-0.451431	1.388609
H	5.827872	0.078508	0.840011
H	5.532606	-0.912589	-0.582647
H	6.730599	-3.743192	2.342657

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	1.424001
O1	C17	1.345684
O2	C17	1.211547
C3	C4	1.531853
C3	C9	1.524093
C3	H21	1.096007
C3	C8	1.538530
C4	C5	1.525189
C4	H23	1.094438
C4	H22	1.095360
C5	C6	1.526584
C5	H25	1.093947
C5	H24	1.093653
C6	C7	1.530294
C6	H27	1.096031
C6	H26	1.095832
C7	C10	1.524053
C7	H28	1.095766
C7	C11	1.524515
C8	H29	1.095275
C8	H30	1.093042
C8	C12	1.488951
C9	H31	1.091798
C9	H33	1.091561
C9	H32	1.091615
C10	H35	1.091296
C10	H36	1.091688
C10	H34	1.093211
C11	H38	1.091650
C11	H39	1.092978
C11	H37	1.091888
C12	H40	1.086329
C12	C13	1.337876
C13	C14	1.459769
C13	H41	1.086689
C14	C16	1.352111
C14	C15	1.494511
C15	H44	1.082555
C15	H42	1.090491
C15	H43	1.091496
C16	H45	1.083785
C16	C17	1.459444
C18	H46	1.089503
C18	H47	1.091667
C18	C19	1.456752
C19	C20	1.200990
C20	H48	1.067189

Solvation input


CPCM Dielectric	-0.02679919Eh
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	-853.23268017	Eh
Nuclear Repulsion	1480.07694219	Eh
Electronic Energy	-2333.30962237	Eh
One Electron Energy	-4094.62700654	Eh
Two Electron Energy	1761.31738417	Eh
Potential Energy	-1702.38950602	Eh
Kinetic Energy	849.15682585	Eh
Virial Ratio	2.00479988
Dispersion correction	-0.020282127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.28427	36.91808	-1.36618
y	23.18746	-22.54565	0.64181
z	-6.85722	7.08522	0.22800
μ [Debye]			3.88019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23268017	Eh
Final Single Point Energy	-853.2529623
CPCM Dielectric	-0.02679919	Eh
Nuclear Repulsion	1480.07694219	Eh
Dispersion correction	-0.020282127	Eh

Report data

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