Kinoprene_CONF165_gas

Title:	Kinoprene_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350457
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_CONF165_gas
O	4.002165	-2.690495	1.611442
O	3.874441	-2.293102	-0.585571
C	-3.473791	0.179824	0.101419
C	-2.630403	1.300375	0.711821
C	-3.039786	2.719201	0.325032
C	-2.940827	2.995548	-1.171907
C	-3.062294	4.470097	-1.557812
C	-2.869933	-1.194992	0.429784
C	-4.924384	0.240084	0.565229
C	-2.825944	4.649255	-3.053700
C	-4.410957	5.058755	-1.156533
C	-1.519569	-1.395812	-0.170516
C	-0.411698	-1.680344	0.518549
C	0.921193	-1.863667	-0.050698
C	1.072009	-1.705504	-1.531244
C	1.917319	-2.156513	0.808876
C	3.333278	-2.369474	0.485876
C	5.400581	-2.891817	1.489961
C	6.138680	-1.636119	1.449857
C	6.765965	-0.614401	1.442916
H	-3.461581	0.285500	-0.990210
H	-2.662439	1.201821	1.803072
H	-1.582712	1.154347	0.431257
H	-4.050557	2.931026	0.683393
H	-2.386426	3.417825	0.857671
H	-3.708561	2.429696	-1.712577
H	-1.978444	2.617056	-1.535421
H	-2.278422	5.020747	-1.023427
H	-3.543520	-1.969740	0.045782
H	-2.827600	-1.331806	1.515019
H	-4.992329	0.150298	1.651942
H	-5.403961	1.177420	0.282678
H	-5.513932	-0.568411	0.130126
H	-1.852838	4.258357	-3.355315
H	-2.862170	5.701163	-3.341028
H	-3.586827	4.124043	-3.635856
H	-4.494251	6.101211	-1.467778
H	-5.230689	4.509957	-1.627129
H	-4.570248	5.029692	-0.078445
H	-1.467378	-1.285489	-1.250331
H	-0.487383	-1.782547	1.597452
H	0.754195	-0.706178	-1.834841
H	0.426420	-2.415698	-2.051171
H	2.089652	-1.856084	-1.868336
H	1.672419	-2.246428	1.860563
H	5.640719	-3.491110	0.608563
H	5.690503	-3.460134	2.374485
H	7.312594	0.297391	1.424203

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	1.418046
O1	C17	1.348096
O2	C17	1.202784
C3	C8	1.537071
C3	H21	1.096800
C3	C9	1.524130
C3	C4	1.529552
C4	C5	1.526521
C4	H22	1.096161
C4	H23	1.094393
C5	H24	1.093138
C5	H25	1.094833
C5	C6	1.525446
C6	C7	1.529043
C6	H26	1.096325
C6	H27	1.096166
C7	H28	1.096922
C7	C10	1.525005
C7	C11	1.525266
C8	H30	1.094644
C8	H29	1.096089
C8	C12	1.491366
C9	H31	1.092531
C9	H32	1.090150
C9	H33	1.091121
C10	H35	1.091045
C10	H36	1.092564
C10	H34	1.091196
C11	H37	1.091112
C11	H39	1.090180
C11	H38	1.092978
C12	C13	1.335345
C12	H40	1.086690
C13	H41	1.086373
C13	C14	1.460907
C14	C16	1.347922
C14	C15	1.496589
C15	H42	1.091709
C15	H44	1.082545
C15	H43	1.091552
C16	H45	1.083562
C16	C17	1.467863
C18	H46	1.092557
C18	H47	1.090606
C18	C19	1.457112
C19	C20	1.198934
C20	H48	1.063258

Total SCF energy

	Value	Units
Total Energy	-853.23012254	Eh
Nuclear Repulsion	1440.91525813	Eh
Electronic Energy	-2294.14538067	Eh
One Electron Energy	-4015.89056601	Eh
Two Electron Energy	1721.74518533	Eh
Potential Energy	-1702.41594016	Eh
Kinetic Energy	849.18581762	Eh
Virial Ratio	2.00476257
Dispersion correction	-0.019035986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.57796	41.73787	-0.84009
y	27.49528	-27.36618	0.12910
z	-9.98010	10.28343	0.30333
μ [Debye]			2.29387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23012254	Eh
Final Single Point Energy	-853.24915853
Nuclear Repulsion	1440.91525813	Eh
Dispersion correction	-0.019035986	Eh

Report data

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