Kinoprene_CONF670_gas

Title:	Kinoprene_CONF670_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350325
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_CONF670_gas
O	3.516381	-1.442772	-0.888932
O	3.215042	-3.043983	0.642209
C	-3.558634	-0.200872	-0.478025
C	-3.021871	0.984647	0.331850
C	-2.628191	2.192570	-0.509630
C	-2.086054	3.338594	0.336196
C	-1.751418	4.612246	-0.441564
C	-3.528222	-1.490051	0.342384
C	-4.977393	0.062351	-0.974468
C	-1.357871	5.731008	0.517173
C	-0.651369	4.386001	-1.474349
C	-2.185837	-2.074193	0.649687
C	-1.015851	-1.697157	0.127608
C	0.281731	-2.294520	0.433032
C	0.319590	-3.421792	1.415965
C	1.351933	-1.773114	-0.199529
C	2.752932	-2.187079	-0.063962
C	4.912131	-1.689601	-0.864605
C	5.566755	-1.065482	0.277502
C	6.125840	-0.536637	1.196634
H	-2.922291	-0.339241	-1.360422
H	-3.780660	1.279153	1.066492
H	-2.151276	0.671752	0.915058
H	-1.877888	1.878884	-1.242308
H	-3.485650	2.550617	-1.088692
H	-1.190691	3.001975	0.872597
H	-2.822910	3.583293	1.108941
H	-2.657070	4.927825	-0.973937
H	-4.112689	-2.265236	-0.169139
H	-4.058659	-1.325423	1.288453
H	-5.338298	-0.753985	-1.601851
H	-5.670466	0.166668	-0.136450
H	-5.037638	0.976234	-1.565499
H	-0.454255	5.470312	1.073127
H	-2.145321	5.931014	1.245532
H	-1.157082	6.661681	-0.015560
H	-0.938555	3.658263	-2.233417
H	-0.403605	5.312703	-1.994165
H	0.262474	4.023645	-0.997006
H	-2.204106	-2.896660	1.358106
H	-0.992066	-0.877146	-0.582705
H	-0.092890	-3.096838	2.372932
H	1.320729	-3.797252	1.585657
H	-0.303332	-4.246384	1.064274
H	1.185800	-0.954327	-0.889572
H	5.299062	-1.260095	-1.789304
H	5.126135	-2.760992	-0.874042
H	6.614142	-0.077312	2.021734

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	C17	1.348118
O1	C18	1.417616
O2	C17	1.202708
C3	C4	1.532797
C3	H21	1.096678
C3	C9	1.525981
C3	C8	1.528391
C4	C5	1.523860
C4	H22	1.096446
C4	H23	1.093604
C5	C6	1.524042
C5	H24	1.094610
C5	H25	1.094873
C6	H26	1.096683
C6	H27	1.095431
C6	C7	1.529406
C7	H28	1.096912
C7	C10	1.525019
C7	C11	1.525759
C8	H30	1.097047
C8	C12	1.495879
C8	H29	1.097346
C9	H32	1.092477
C9	H33	1.090013
C9	H31	1.090993
C10	H36	1.090996
C10	H35	1.091140
C10	H34	1.092506
C11	H38	1.091042
C11	H37	1.090075
C11	H39	1.092825
C12	H40	1.085653
C12	C13	1.335511
C13	C14	1.460769
C13	H41	1.085140
C14	C15	1.496106
C14	C16	1.348084
C15	H43	1.082610
C15	H42	1.091568
C15	H44	1.091637
C16	C17	1.467155
C16	H45	1.083592
C18	H47	1.092596
C18	C19	1.456868
C18	H46	1.090532
C19	C20	1.198773
C20	H48	1.063113

Total SCF energy

	Value	Units
Total Energy	-853.22879858	Eh
Nuclear Repulsion	1465.13507851	Eh
Electronic Energy	-2318.36387709	Eh
One Electron Energy	-4064.35882355	Eh
Two Electron Energy	1745.99494647	Eh
Potential Energy	-1702.41655758	Eh
Kinetic Energy	849.18775900	Eh
Virial Ratio	2.00475871
Dispersion correction	-0.018790392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.54487	31.63964	-0.90523
y	24.90572	-24.56983	0.33589
z	-1.63685	1.36853	-0.26832
μ [Debye]			2.54721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22879858	Eh
Final Single Point Energy	-853.24758897
Nuclear Repulsion	1465.13507851	Eh
Dispersion correction	-0.018790392	Eh

Report data

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