Kinoprene_CONF837_water

Title:	Kinoprene_CONF837_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349881
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_CONF837_water
O	4.220966	-3.447012	0.193597
O	4.170206	-1.568575	1.400817
C	-2.950500	0.109138	-0.994233
C	-3.328015	1.202104	0.007327
C	-3.615964	2.564180	-0.614951
C	-3.913921	3.620865	0.443789
C	-4.214089	5.027573	-0.084556
C	-2.505183	-1.180258	-0.278705
C	-4.098934	-0.213502	-1.943280
C	-3.024783	5.634241	-0.821411
C	-5.466983	5.065552	-0.953310
C	-1.205110	-1.042641	0.437375
C	-0.102378	-1.725800	0.109422
C	1.202056	-1.580395	0.748958
C	1.320994	-0.596706	1.867728
C	2.197800	-2.362285	0.274821
C	3.591796	-2.375753	0.707394
C	5.606889	-3.594677	0.486846
C	6.427769	-2.652183	-0.262330
C	7.109982	-1.897959	-0.900240
H	-2.103894	0.467330	-1.592311
H	-4.202640	0.868654	0.578820
H	-2.521823	1.325905	0.737432
H	-2.753924	2.867692	-1.217685
H	-4.460132	2.488819	-1.304934
H	-3.064824	3.679715	1.133591
H	-4.766270	3.285514	1.045044
H	-4.407699	5.652706	0.794237
H	-2.431308	-1.991587	-1.007266
H	-3.287054	-1.465875	0.434692
H	-3.815399	-0.993642	-2.651822
H	-4.973875	-0.568453	-1.392919
H	-4.405571	0.655058	-2.526474
H	-2.808966	5.103692	-1.751002
H	-2.120586	5.608841	-0.209746
H	-3.215068	6.676945	-1.082637
H	-6.324285	4.625761	-0.439470
H	-5.731982	6.091959	-1.213833
H	-5.328017	4.521433	-1.889606
H	-1.170499	-0.330157	1.255377
H	-0.155030	-2.439375	-0.708221
H	1.130920	0.414481	1.502998
H	2.291390	-0.605016	2.348030
H	0.565091	-0.802527	2.626862
H	1.955619	-3.066355	-0.512654
H	5.857507	-4.613944	0.194444
H	5.799324	-3.503282	1.557817
H	7.713780	-1.220898	-1.462550

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	1.424283
O1	C17	1.344410
O2	C17	1.211169
C3	C8	1.540399
C3	C4	1.529776
C3	C9	1.524365
C3	H21	1.096695
C4	H23	1.094681
C4	C5	1.524925
C4	H22	1.096705
C5	H24	1.094770
C5	H25	1.092875
C5	C6	1.525219
C6	H27	1.095658
C6	C7	1.532344
C6	H26	1.095562
C7	C10	1.524943
C7	H28	1.095698
C7	C11	1.525096
C8	C12	1.490604
C8	H29	1.092938
C8	H30	1.096282
C9	H31	1.091349
C9	H33	1.090201
C9	H32	1.092890
C10	H36	1.091641
C10	H34	1.091878
C10	H35	1.091948
C11	H39	1.091800
C11	H38	1.091608
C11	H37	1.091977
C12	C13	1.338012
C12	H40	1.085338
C13	C14	1.460033
C13	H41	1.086509
C14	C15	1.494469
C14	C16	1.351911
C15	H43	1.082787
C15	H42	1.091630
C15	H44	1.090888
C16	C17	1.459632
C16	H45	1.083736
C18	H47	1.091954
C18	H46	1.089593
C18	C19	1.457190
C19	C20	1.200499
C20	H48	1.067322

Solvation input


CPCM Dielectric	-0.02677643Eh
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	-853.23264263	Eh
Nuclear Repulsion	1417.30243874	Eh
Electronic Energy	-2270.53508137	Eh
One Electron Energy	-3969.06238291	Eh
Two Electron Energy	1698.52730155	Eh
Potential Energy	-1702.38998560	Eh
Kinetic Energy	849.15734297	Eh
Virial Ratio	2.00479923
Dispersion correction	-0.018403801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.73377	44.33306	-1.40071
y	30.55819	-30.81930	-0.26111
z	-6.07000	5.77501	-0.29499
μ [Debye]			3.69845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23264263	Eh
Final Single Point Energy	-853.25104643
CPCM Dielectric	-0.02677643	Eh
Nuclear Repulsion	1417.30243874	Eh
Dispersion correction	-0.018403801	Eh

Report data

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