Kinoprene_CONF54_gas

Title:	Kinoprene_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350351
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_CONF54_gas
O	3.432988	-1.064536	1.139532
O	3.082947	-1.995797	-0.863557
C	-4.374224	-0.144546	-0.364568
C	-3.491886	1.050383	-0.738403
C	-3.009805	1.918161	0.421843
C	-1.951905	2.932722	-0.014607
C	-0.547893	2.348701	-0.210265
C	-3.633032	-1.185911	0.492201
C	-5.668990	0.276497	0.321562
C	0.316575	3.286435	-1.045582
C	0.130507	2.059868	1.124848
C	-2.341274	-1.611450	-0.118333
C	-1.148209	-1.436159	0.454672
C	0.145450	-1.745192	-0.146458
C	0.153297	-2.355427	-1.512662
C	1.238668	-1.419154	0.571168
C	2.640936	-1.548143	0.161328
C	4.826487	-1.037024	0.878149
C	5.204477	0.086009	0.030184
C	5.533698	1.019217	-0.646729
H	-4.644192	-0.638852	-1.305823
H	-2.627103	0.682550	-1.298310
H	-4.045980	1.684057	-1.438879
H	-3.860693	2.449894	0.855467
H	-2.609162	1.295947	1.227663
H	-1.890437	3.744499	0.717861
H	-2.284991	3.401012	-0.947509
H	-0.635693	1.400733	-0.754232
H	-4.286661	-2.056850	0.612984
H	-3.458713	-0.794418	1.498288
H	-6.221358	0.996477	-0.284051
H	-6.322685	-0.580586	0.491520
H	-5.479877	0.738343	1.292089
H	1.318685	2.880032	-1.190436
H	0.422711	4.259125	-0.559137
H	-0.117636	3.457690	-2.031958
H	-0.466007	1.400092	1.756897
H	1.100294	1.581973	0.980105
H	0.296566	2.984605	1.682997
H	-2.405003	-2.051551	-1.109862
H	-1.115811	-0.989425	1.444410
H	-0.434754	-3.274819	-1.516179
H	1.151387	-2.583585	-1.864687
H	-0.314266	-1.676139	-2.228326
H	1.090791	-0.978033	1.549466
H	5.165362	-1.972728	0.427375
H	5.304060	-0.938709	1.853575
H	5.819381	1.841388	-1.257316

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	1.418068
O1	C17	1.348371
O2	C17	1.202563
C3	C9	1.524621
C3	H21	1.096897
C3	C8	1.538785
C3	C4	1.531708
C4	H23	1.095093
C4	C5	1.526962
C4	H22	1.093913
C5	H25	1.094080
C5	H24	1.093060
C5	C6	1.529371
C6	C7	1.533171
C6	H26	1.095112
C6	H27	1.095695
C7	H28	1.096473
C7	C11	1.525181
C7	C10	1.524600
C8	H30	1.093556
C8	H29	1.095607
C8	C12	1.490796
C9	H33	1.091324
C9	H32	1.091235
C9	H31	1.090985
C10	H35	1.092712
C10	H34	1.091041
C10	H36	1.091240
C11	H37	1.091155
C11	H38	1.090789
C11	H39	1.092815
C12	C13	1.335090
C12	H40	1.086683
C13	H41	1.086371
C13	C14	1.459593
C14	C16	1.347744
C14	C15	1.496316
C15	H43	1.082664
C15	H44	1.091889
C15	H42	1.091374
C16	H45	1.083292
C16	C17	1.466616
C18	H46	1.092509
C18	C19	1.457094
C18	H47	1.090503
C19	C20	1.198947
C20	H48	1.063201

Total SCF energy

	Value	Units
Total Energy	-853.22765068	Eh
Nuclear Repulsion	1559.32882575	Eh
Electronic Energy	-2412.55647642	Eh
One Electron Energy	-4252.81369986	Eh
Two Electron Energy	1840.25722343	Eh
Potential Energy	-1702.42099882	Eh
Kinetic Energy	849.19334814	Eh
Virial Ratio	2.00475075
Dispersion correction	-0.023480445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.56690	28.76048	-0.80643
y	15.45961	-15.30814	0.15147
z	-1.20140	1.47710	0.27570
μ [Debye]			2.20020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22765068	Eh
Final Single Point Energy	-853.25113112
Nuclear Repulsion	1559.32882575	Eh
Dispersion correction	-0.023480445	Eh

Report data

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