Kinoprene_CONF19_water

Title:	Kinoprene_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350021
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_CONF19_water
O	3.267459	-1.343058	1.250169
O	2.851804	-1.319545	-0.945683
C	-4.376616	-0.067452	0.079559
C	-3.463868	1.084798	0.524874
C	-2.404651	1.513773	-0.487405
C	-1.461308	2.568868	0.079620
C	-0.301158	2.961807	-0.838476
C	-3.794653	-1.448790	0.441645
C	-5.761050	0.061806	0.705293
C	0.391748	4.213630	-0.310985
C	0.711830	1.831153	-0.996916
C	-2.474726	-1.713059	-0.189730
C	-1.316663	-1.778966	0.476915
C	-0.005149	-1.836597	-0.156601
C	0.052301	-2.099938	-1.628220
C	1.063686	-1.587976	0.633543
C	2.441444	-1.418684	0.191005
C	4.649035	-1.127728	0.981284
C	4.911989	0.215222	0.478928
C	5.140104	1.328650	0.091288
H	-4.491369	-0.021934	-1.009981
H	-4.081438	1.958854	0.756898
H	-2.977819	0.811042	1.469040
H	-1.833284	0.647269	-0.824134
H	-2.900991	1.911382	-1.379016
H	-1.046673	2.212382	1.030806
H	-2.043853	3.464575	0.322866
H	-0.713128	3.193798	-1.828304
H	-4.505909	-2.214470	0.114325
H	-3.715832	-1.525324	1.530291
H	-6.415314	-0.759279	0.406740
H	-5.700023	0.055313	1.796170
H	-6.242911	0.994536	0.408308
H	1.218155	4.517735	-0.956360
H	0.801843	4.041795	0.687678
H	-0.300144	5.055344	-0.242194
H	1.536354	2.129527	-1.647411
H	1.141075	1.556962	-0.029144
H	0.269635	0.933090	-1.429755
H	-2.479966	-1.789188	-1.273343
H	-1.326677	-1.673576	1.558159
H	-0.224939	-1.202411	-2.187152
H	-0.661174	-2.876596	-1.902582
H	1.033813	-2.411207	-1.966312
H	0.895002	-1.450260	1.695202
H	5.038645	-1.876187	0.288036
H	5.154838	-1.269917	1.935600
H	5.340034	2.318038	-0.255295

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	1.423874
O1	C17	1.345306
O2	C17	1.212552
C3	C9	1.524765
C3	H21	1.096512
C3	C8	1.542038
C3	C4	1.535934
C4	H23	1.096647
C4	H22	1.095081
C4	C5	1.526653
C5	H24	1.091181
C5	H25	1.095179
C5	C6	1.524677
C6	C7	1.530768
C6	H27	1.095819
C6	H26	1.097160
C7	C11	1.526311
C7	C10	1.524935
C7	H28	1.096950
C8	H30	1.094176
C8	H29	1.095121
C8	C12	1.486835
C9	H33	1.091043
C9	H31	1.091502
C9	H32	1.092602
C10	H34	1.091759
C10	H36	1.091755
C10	H35	1.093176
C11	H37	1.091792
C11	H39	1.090598
C11	H38	1.093625
C12	H40	1.086297
C12	C13	1.337860
C13	H41	1.086414
C13	C14	1.457646
C14	C15	1.496099
C14	C16	1.352238
C15	H44	1.083771
C15	H42	1.093079
C15	H43	1.089733
C16	C17	1.456955
C16	H45	1.083762
C18	C19	1.457745
C18	H47	1.089391
C18	H46	1.092053
C19	C20	1.200843
C20	H48	1.067230

Solvation input


CPCM Dielectric	-0.02788514Eh
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	-853.23155947	Eh
Nuclear Repulsion	1561.33369815	Eh
Electronic Energy	-2414.56525762	Eh
One Electron Energy	-4257.59686186	Eh
Two Electron Energy	1843.03160424	Eh
Potential Energy	-1702.38442839	Eh
Kinetic Energy	849.15286892	Eh
Virial Ratio	2.00480325
Dispersion correction	-0.023318998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.99161	25.64812	-1.34349
y	15.01989	-15.16090	-0.14101
z	-3.01397	3.50553	0.49155
μ [Debye]			3.65389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23155947	Eh
Final Single Point Energy	-853.25487847
CPCM Dielectric	-0.02788514	Eh
Nuclear Repulsion	1561.33369815	Eh
Dispersion correction	-0.023318998	Eh

Report data

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