Kinoprene_CONF251_gas

Title:	Kinoprene_CONF251_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350419
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_CONF251_gas
O	4.263179	-1.365731	-0.208812
O	3.506365	-2.270981	1.690535
C	-3.608592	-0.187341	-0.588189
C	-2.756335	1.071271	-0.750038
C	-3.518472	2.379374	-0.572274
C	-2.653343	3.598471	-0.869540
C	-3.385545	4.940855	-0.826995
C	-2.811764	-1.446023	-0.980993
C	-4.206732	-0.312183	0.809883
C	-3.965055	5.242314	0.551447
C	-2.453588	6.064918	-1.267599
C	-1.664583	-1.747789	-0.074592
C	-0.380560	-1.616588	-0.418117
C	0.766400	-1.882626	0.446413
C	0.493108	-2.388728	1.827831
C	1.988235	-1.640042	-0.068209
C	3.283411	-1.815963	0.599812
C	5.592955	-1.487665	0.269408
C	6.122382	-2.834637	0.101779
C	6.586803	-3.928761	-0.055291
H	-4.439261	-0.119635	-1.300869
H	-1.918282	1.038593	-0.045649
H	-2.305118	1.060779	-1.748802
H	-4.393097	2.385244	-1.233371
H	-3.907995	2.443165	0.446733
H	-2.205505	3.477261	-1.861999
H	-1.812704	3.627578	-0.165736
H	-4.216698	4.891027	-1.541122
H	-2.450707	-1.332504	-2.006863
H	-3.495380	-2.301610	-0.984304
H	-4.916077	0.488718	1.016394
H	-4.744737	-1.254680	0.928584
H	-3.436619	-0.269416	1.582885
H	-3.177858	5.258869	1.309254
H	-4.705336	4.504171	0.860301
H	-4.455236	6.216905	0.567047
H	-2.967726	7.027012	-1.285894
H	-1.605551	6.159099	-0.585306
H	-2.052939	5.885639	-2.266575
H	-1.917623	-2.085066	0.925655
H	-0.149367	-1.276606	-1.423860
H	1.396386	-2.561720	2.398889
H	-0.066222	-3.324785	1.778916
H	-0.128674	-1.674972	2.371718
H	2.047983	-1.264958	-1.083031
H	5.666564	-1.189716	1.317911
H	6.180624	-0.786003	-0.323449
H	6.989293	-4.904911	-0.180271

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	1.418403
O1	C17	1.347786
O2	C17	1.202675
C3	C9	1.525766
C3	C4	1.528608
C3	C8	1.540620
C3	H21	1.096589
C4	H23	1.096009
C4	C5	1.524331
C4	H22	1.095246
C5	H24	1.096382
C5	H25	1.092782
C5	C6	1.524143
C6	C7	1.529681
C6	H26	1.095548
C6	H27	1.096750
C7	C10	1.525389
C7	H28	1.096939
C7	C11	1.525186
C8	H30	1.095158
C8	H29	1.093461
C8	C12	1.492866
C9	H33	1.091987
C9	H31	1.089614
C9	H32	1.091714
C10	H34	1.092806
C10	H36	1.091031
C10	H35	1.090074
C11	H39	1.091152
C11	H37	1.091008
C11	H38	1.092502
C12	H40	1.085486
C12	C13	1.335641
C13	H41	1.086534
C13	C14	1.460721
C14	C15	1.496377
C14	C16	1.347800
C15	H44	1.091730
C15	H42	1.082564
C15	H43	1.091534
C16	H45	1.083569
C16	C17	1.467883
C18	H46	1.092497
C18	H47	1.090488
C18	C19	1.456958
C19	C20	1.198943
C20	H48	1.063244

Total SCF energy

	Value	Units
Total Energy	-853.22962465	Eh
Nuclear Repulsion	1434.84930117	Eh
Electronic Energy	-2288.07892582	Eh
One Electron Energy	-4003.77410375	Eh
Two Electron Energy	1715.69517793	Eh
Potential Energy	-1702.41508904	Eh
Kinetic Energy	849.18546439	Eh
Virial Ratio	2.00476240
Dispersion correction	-0.018740621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.57837	39.76859	-0.80978
y	28.55345	-28.18338	0.37007
z	-2.23532	1.76058	-0.47474
μ [Debye]			2.56466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22962465	Eh
Final Single Point Energy	-853.24836527
Nuclear Repulsion	1434.84930117	Eh
Dispersion correction	-0.018740621	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License