Kinoprene_CONF265_gas

Title:	Kinoprene_CONF265_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350413
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_CONF265_gas
O	3.414926	-0.046677	0.278259
O	3.114390	-2.067321	-0.632152
C	-4.367504	-0.515125	-0.150656
C	-3.530871	0.409223	-1.039293
C	-2.889151	1.603250	-0.328998
C	-1.611824	2.065105	-1.022673
C	-0.838978	3.159085	-0.286896
C	-3.536670	-1.154312	0.981436
C	-5.587337	0.188354	0.432133
C	0.529979	3.364609	-0.927405
C	-1.610284	4.473730	-0.229915
C	-2.258064	-1.749592	0.494012
C	-1.055553	-1.223208	0.740171
C	0.217007	-1.686485	0.195402
C	0.216777	-2.954855	-0.598380
C	1.291165	-0.904924	0.424866
C	2.664994	-1.119719	-0.044257
C	4.787917	-0.097443	-0.073914
C	5.569769	-0.904889	0.852768
C	6.234668	-1.542291	1.620155
H	-4.724704	-1.330178	-0.791096
H	-2.743337	-0.185913	-1.509726
H	-4.156968	0.768100	-1.861667
H	-3.608128	2.423273	-0.257961
H	-2.638080	1.344786	0.704356
H	-1.840581	2.404459	-2.040100
H	-0.956629	1.194344	-1.136941
H	-0.677598	2.816236	0.743414
H	-4.147704	-1.925116	1.461707
H	-3.325192	-0.409743	1.753458
H	-5.298112	1.006926	1.094008
H	-6.215564	0.607333	-0.355274
H	-6.203830	-0.498425	1.014434
H	0.431626	3.682393	-1.968070
H	1.117668	2.444798	-0.916618
H	1.105204	4.130045	-0.404136
H	-1.813208	4.848942	-1.235952
H	-2.567190	4.369185	0.282119
H	-1.043219	5.242004	0.297908
H	-2.345909	-2.624367	-0.144417
H	-1.003810	-0.337116	1.367083
H	1.207767	-3.249375	-0.920394
H	-0.411893	-2.840906	-1.483944
H	-0.211705	-3.765733	-0.007140
H	1.146325	-0.000813	1.004853
H	5.133724	0.936306	-0.043276
H	4.922246	-0.469148	-1.092458
H	6.817260	-2.120858	2.295376

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	1.418347
O1	C17	1.348271
O2	C17	1.202301
C3	C4	1.531029
C3	C9	1.523981
C3	H21	1.096388
C3	C8	1.542880
C4	H22	1.093482
C4	C5	1.530367
C4	H23	1.094116
C5	H24	1.092892
C5	C6	1.525142
C5	H25	1.094377
C6	H26	1.096653
C6	C7	1.528218
C6	H27	1.095702
C7	H28	1.097783
C7	C10	1.525298
C7	C11	1.525271
C8	C12	1.492238
C8	H30	1.093217
C8	H29	1.094606
C9	H32	1.090973
C9	H33	1.091239
C9	H31	1.091691
C10	H36	1.091140
C10	H35	1.091580
C10	H34	1.092540
C11	H38	1.090311
C11	H39	1.091057
C11	H37	1.092736
C12	C13	1.335555
C12	H40	1.086526
C13	H41	1.086672
C13	C14	1.459729
C14	C16	1.348075
C14	C15	1.496280
C15	H44	1.091185
C15	H42	1.082819
C15	H43	1.091986
C16	C17	1.467522
C16	H45	1.083873
C18	H47	1.092539
C18	H46	1.090485
C18	C19	1.456709
C19	C20	1.198856
C20	H48	1.063051

Total SCF energy

	Value	Units
Total Energy	-853.22675737	Eh
Nuclear Repulsion	1529.97949581	Eh
Electronic Energy	-2383.20625318	Eh
One Electron Energy	-4194.01940516	Eh
Two Electron Energy	1810.81315198	Eh
Potential Energy	-1702.41807537	Eh
Kinetic Energy	849.19131801	Eh
Virial Ratio	2.00475210
Dispersion correction	-0.021982957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.92471	31.07284	-0.85187
y	17.12433	-16.79103	0.33330
z	-4.14917	4.25146	0.10229
μ [Debye]			2.33960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22675737	Eh
Final Single Point Energy	-853.24874032
Nuclear Repulsion	1529.97949581	Eh
Dispersion correction	-0.021982957	Eh

Report data

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