Kinoprene_CONF61_gas

Title:	Kinoprene_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350335
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_CONF61_gas
O	3.559958	-0.060503	0.575357
O	3.198324	-1.716299	-0.882846
C	-4.395549	-0.455195	-0.055717
C	-3.728309	0.739684	-0.743085
C	-3.295980	1.881264	0.173621
C	-2.449815	2.925020	-0.556102
C	-0.985909	2.525599	-0.772899
C	-3.447761	-1.189711	0.908578
C	-5.683459	-0.071510	0.664679
C	-0.341731	3.403513	-1.840440
C	-0.185561	2.605697	0.523229
C	-2.166986	-1.593473	0.261793
C	-0.966067	-1.136586	0.625049
C	0.302669	-1.454571	-0.023158
C	0.275465	-2.418894	-1.166823
C	1.400091	-0.830361	0.448274
C	2.774402	-0.959823	-0.049726
C	4.936110	-0.067733	0.231548
C	5.665726	-1.150482	0.877770
C	6.287567	-2.017801	1.423803
H	-4.659797	-1.164911	-0.849085
H	-2.862856	0.379134	-1.306643
H	-4.420939	1.138900	-1.491423
H	-4.181921	2.366110	0.591650
H	-2.738797	1.494524	1.031891
H	-2.470715	3.871047	-0.004582
H	-2.917196	3.136929	-1.524103
H	-0.952933	1.487678	-1.124505
H	-3.963838	-2.081516	1.280712
H	-3.244527	-0.568531	1.785267
H	-6.375885	0.438304	-0.006867
H	-6.194403	-0.952320	1.056770
H	-5.491735	0.593913	1.508195
H	0.703973	3.136372	-2.000222
H	-0.370877	4.456629	-1.550307
H	-0.856584	3.312106	-2.798023
H	-0.620233	1.996795	1.317432
H	0.839456	2.262198	0.376454
H	-0.141034	3.634572	0.888764
H	-2.253998	-2.277473	-0.578048
H	-0.911228	-0.447859	1.463356
H	1.259432	-2.619321	-1.571397
H	-0.354508	-2.028235	-1.968573
H	-0.165246	-3.365156	-0.848376
H	1.278513	-0.140861	1.275197
H	5.324783	0.892326	0.572684
H	5.073553	-0.123370	-0.850906
H	6.831185	-2.798846	1.897894

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	1.418468
O1	C17	1.347814
O2	C17	1.202520
C3	C9	1.524761
C3	H21	1.096794
C3	C8	1.538727
C3	C4	1.531476
C4	H23	1.095043
C4	C5	1.526585
C4	H22	1.093893
C5	C6	1.529025
C5	H25	1.093914
C5	H24	1.093030
C6	H26	1.095253
C6	H27	1.095617
C6	C7	1.532827
C7	H28	1.096355
C7	C10	1.524907
C7	C11	1.525425
C8	H30	1.093505
C8	H29	1.095507
C8	C12	1.490550
C9	H31	1.091026
C9	H32	1.091158
C9	H33	1.091359
C10	H36	1.091052
C10	H34	1.091051
C10	H35	1.092740
C11	H38	1.090960
C11	H39	1.092786
C11	H37	1.091082
C12	H40	1.086628
C12	C13	1.335255
C13	H41	1.086329
C13	C14	1.459787
C14	C16	1.347673
C14	C15	1.496205
C15	H42	1.082609
C15	H43	1.091917
C15	H44	1.091351
C16	H45	1.083510
C16	C17	1.467479
C18	H47	1.092562
C18	H46	1.090483
C18	C19	1.456807
C19	C20	1.198783
C20	H48	1.063162

Total SCF energy

	Value	Units
Total Energy	-853.22770833	Eh
Nuclear Repulsion	1542.07873605	Eh
Electronic Energy	-2395.30644438	Eh
One Electron Energy	-4218.22963960	Eh
Two Electron Energy	1822.92319522	Eh
Potential Energy	-1702.42202388	Eh
Kinetic Energy	849.19431555	Eh
Virial Ratio	2.00474967
Dispersion correction	-0.022947648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.66844	31.81420	-0.85424
y	15.33973	-15.04435	0.29538
z	-3.48600	3.65972	0.17373
μ [Debye]			2.33949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22770833	Eh
Final Single Point Energy	-853.25065598
Nuclear Repulsion	1542.07873605	Eh
Dispersion correction	-0.022947648	Eh

Report data

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