Kinoprene_CONF301_gas

Title:	Kinoprene_CONF301_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350400
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_CONF301_gas
O	3.785956	-0.355981	0.368462
O	3.247589	-2.135241	-0.874033
C	-4.262595	-0.445573	0.050002
C	-3.614111	0.495245	-0.970829
C	-2.967940	1.751228	-0.396184
C	-2.197777	2.529576	-1.458725
C	-1.378921	3.719361	-0.946473
C	-3.262958	-0.958445	1.101177
C	-5.469175	0.181029	0.740232
C	-2.250105	4.787214	-0.292627
C	-0.253739	3.284193	-0.010446
C	-2.034288	-1.552342	0.501131
C	-0.802377	-1.068553	0.680329
C	0.420074	-1.589867	0.075765
C	0.304094	-2.800880	-0.795478
C	1.562534	-0.929282	0.350698
C	2.909871	-1.247790	-0.135795
C	5.152645	-0.550250	0.043378
C	5.769622	-1.592214	0.854098
C	6.300644	-2.429178	1.528624
H	-4.619618	-1.317841	-0.510803
H	-2.853275	-0.061137	-1.527286
H	-4.369172	0.783184	-1.709867
H	-3.730217	2.390462	0.057983
H	-2.283641	1.472860	0.408899
H	-2.898384	2.882496	-2.223341
H	-1.518396	1.839901	-1.971279
H	-0.910203	4.172484	-1.827198
H	-3.769308	-1.714937	1.710799
H	-2.990662	-0.151301	1.786747
H	-5.966970	-0.536140	1.394992
H	-5.184327	1.036905	1.354511
H	-6.204914	0.527075	0.012954
H	-1.664542	5.673141	-0.042267
H	-2.701240	4.427017	0.633835
H	-3.059550	5.103920	-0.952930
H	0.364785	2.506512	-0.462586
H	0.398433	4.123525	0.235260
H	-0.639591	2.892729	0.932950
H	-2.186574	-2.416664	-0.139592
H	-0.679897	-0.198767	1.320078
H	1.257908	-3.129842	-1.187946
H	-0.361065	-2.595306	-1.636376
H	-0.140915	-3.623595	-0.232821
H	1.507288	-0.067111	1.004984
H	5.638049	0.405955	0.242268
H	5.280137	-0.780977	-1.016983
H	6.757396	-3.178578	2.128539

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	1.418189
O1	C17	1.348007
O2	C17	1.202754
C3	C4	1.532242
C3	H21	1.096731
C3	C9	1.524757
C3	C8	1.538597
C4	H23	1.095081
C4	H22	1.094567
C4	C5	1.524876
C5	C6	1.525769
C5	H24	1.093597
C5	H25	1.092663
C6	C7	1.532487
C6	H26	1.095464
C6	H27	1.095409
C7	H28	1.095762
C7	C11	1.526942
C7	C10	1.525381
C8	C12	1.490771
C8	H29	1.095586
C8	H30	1.093450
C9	H31	1.091257
C9	H33	1.090868
C9	H32	1.091330
C10	H35	1.091603
C10	H34	1.091069
C10	H36	1.091560
C11	H38	1.090953
C11	H37	1.091691
C11	H39	1.091843
C12	H40	1.086632
C12	C13	1.335578
C13	C14	1.460018
C13	H41	1.086650
C14	C16	1.348027
C14	C15	1.496352
C15	H42	1.082593
C15	H43	1.091699
C15	H44	1.091547
C16	H45	1.083735
C16	C17	1.467460
C18	H47	1.092637
C18	H46	1.090643
C18	C19	1.457263
C19	C20	1.198949
C20	H48	1.063071

Total SCF energy

	Value	Units
Total Energy	-853.22799592	Eh
Nuclear Repulsion	1506.69858083	Eh
Electronic Energy	-2359.92657675	Eh
One Electron Energy	-4147.49398234	Eh
Two Electron Energy	1787.56740559	Eh
Potential Energy	-1702.41578531	Eh
Kinetic Energy	849.18778939	Eh
Virial Ratio	2.00475773
Dispersion correction	-0.021116266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.26986	34.46808	-0.80178
y	19.18366	-18.79907	0.38459
z	-2.15483	2.33266	0.17783
μ [Debye]			2.30504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22799592	Eh
Final Single Point Energy	-853.24911219
Nuclear Repulsion	1506.69858083	Eh
Dispersion correction	-0.021116266	Eh

Report data

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